diff --git a/CMakeLists.txt b/CMakeLists.txt index 251758f0..ff2ae5ae 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -30,7 +30,6 @@ include(nwx_cxx_api_docs) set(CHEMCACHE_SOURCE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/src") set(CHEMCACHE_INCLUDE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/include") set(CHEMCACHE_TESTS_DIR "${CMAKE_CURRENT_SOURCE_DIR}/tests") -set(CHEMCACHE_EXP_DIR "${CMAKE_CURRENT_SOURCE_DIR}/experimental") nwx_cxx_api_docs("${CHEMCACHE_SOURCE_DIR}" "${CHEMCACHE_INCLUDE_DIR}") @@ -38,7 +37,6 @@ nwx_cxx_api_docs("${CHEMCACHE_SOURCE_DIR}" "${CHEMCACHE_INCLUDE_DIR}") cmaize_option_list( BUILD_TESTING OFF "Should we build the tests?" BUILD_PYBIND11_PYBINDINGS ON "Build pybind11 python3 bindings?" - ENABLE_EXPERIMENTAL_FEATURES OFF "Build features which are not 1.0-ed yet?" ) cmaize_find_or_build_dependency( @@ -48,7 +46,6 @@ cmaize_find_or_build_dependency( FIND_TARGET nwx::simde CMAKE_ARGS BUILD_TESTING=OFF BUILD_PYBIND11_PYBINDINGS=${BUILD_PYBIND11_PYBINDINGS} - ENABLE_EXPERIMENTAL_FEATURES=${ENABLE_EXPERIMENTAL_FEATURES} ) cmaize_add_library( @@ -58,19 +55,6 @@ cmaize_add_library( DEPENDS simde ) -if("${ENABLE_EXPERIMENTAL_FEATURES}") - - cmaize_add_library( - experimental_${PROJECT_NAME} - SOURCE_DIR "${CHEMCACHE_EXP_DIR}/src/${PROJECT_NAME}" - INCLUDE_DIRS "${CHEMCACHE_EXP_DIR}/include/${PROJECT_NAME}" - DEPENDS ${PROJECT_NAME} - ) - -else() - add_library(experimental_${PROJECT_NAME} INTERFACE) -endif() - # N.B. this is a no-op if BUILD_PYBIND11_PYBINDINGS is not turned on include(nwx_pybind11) nwx_add_pybind11_module( @@ -108,25 +92,8 @@ if("${BUILD_TESTING}") py_test_utils_test "${PYTHON_TEST_DIR}/utils_tests/test_utils.py" ) - if("${ENABLE_EXPERIMENTAL_FEATURES}") - - cmaize_add_tests( - test_unit_experimental_${PROJECT_NAME} - SOURCE_DIR "${CHEMCACHE_EXP_DIR}/tests/cxx/unit_tests" - INCLUDE_DIRS "${CHEMCACHE_EXP_DIR}/src/${PROJECT_NAME}" - DEPENDS Catch2::Catch2 experimental_${PROJECT_NAME} - ) - - nwx_pybind11_tests( - py_experimental_${PROJECT_NAME} - "${CHEMCACHE_EXP_DIR}/tests/python/unit_tests/test_python.py" - SUBMODULES pluginplay chemist parallelzone - ) - - endif() - endif() cmaize_add_package( - ${PROJECT_NAME} experimental_${PROJECT_NAME} NAMESPACE nwx:: + ${PROJECT_NAME} NAMESPACE nwx:: ) diff --git a/experimental/include/chemcache_experimental.hpp b/experimental/include/chemcache_experimental.hpp deleted file mode 100644 index 46d57744..00000000 --- a/experimental/include/chemcache_experimental.hpp +++ /dev/null @@ -1,28 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -/** - * @file chemcache.hpp - * - * This is the main header of the chemcache library, defining the public API - * of the library. This file should NOT be included in any other chemcache - * header files, source files, or tests (except tests/chemcache.cpp, which - * tests the functions defined in this header file). - */ - -#pragma once - -#include "chemcache_experimental_mm.hpp" diff --git a/experimental/include/chemcache_experimental_mm.hpp b/experimental/include/chemcache_experimental_mm.hpp deleted file mode 100644 index 3d9d6d70..00000000 --- a/experimental/include/chemcache_experimental_mm.hpp +++ /dev/null @@ -1,26 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -#pragma once -#include - -namespace chemcache { -/** @brief Loads the modules contained in the experimental ChemCache module - * collection into the provided ModuleManager instance. - */ -void load_experimental_modules(pluginplay::ModuleManager& mm); - -} // namespace chemcache diff --git a/experimental/src/chemcache/atomic_densities/3-21g.cpp b/experimental/src/chemcache/atomic_densities/3-21g.cpp deleted file mode 100644 index c504e99b..00000000 --- a/experimental/src/chemcache/atomic_densities/3-21g.cpp +++ /dev/null @@ -1,8493 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -/* - * This file is autogenerated by: generate_densities.py - * - * NOTE: Any modifications made in this file will be lost next time - * generate_densities.py is run. - */ - -#include "atomic_densities.hpp" -#include - -namespace chemcache { - -using atomic_basis_pt = simde::AtomicBasisSetFromZ; -using atomic_den_pt = simde::AtomDenFromZ; -using atomic_den_t = simde::type::el_density; -using tensor_t = simde::type::tensor; -using atomic_bs_t = simde::type::atomic_basis_set; -using ao_bs_t = simde::type::ao_basis_set; -using aos_t = simde::type::ao_space; - -static constexpr auto module_desc = R"( -3-21g atomic densities ---------------------------------- - -This module returns precomputed atomic densities in this basis set. -This module was autogenerated. -)"; - -MODULE_CTOR(three_dash_21g_atom_dm) { - description(module_desc); - satisfies_property_type(); - add_submodule("AO Basis"); -} - -MODULE_RUN(three_dash_21g_atom_dm) { - const auto& [Z] = atomic_den_pt::unwrap_inputs(inputs); - auto& ao_mod = submods.at("AO Basis"); - auto atom_bs = ao_mod.run_as(Z); - // convert atomic_basis_set -> ao_basis_set -> ao_space - ao_bs_t ao_bs; - ao_bs.add_center(atom_bs); - aos_t aos(ao_bs); - auto rv = results(); - - switch(Z) { - case(1): { - tensor_t atom_dm{{0.13943323, 0.26785413}, - {0.26785413, 0.51455337}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(2): { - tensor_t atom_dm{{0.41937950, 0.60195990}, - {0.60195990, 0.86402823}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(3): { - tensor_t atom_dm{ - {2.00259878, 0.05435339, 0.00000000, 0.00000000, 0.00000000, - -0.18544663, 0.00000000, 0.00000000, 0.00000000}, - {0.05435339, 0.14909975, 0.00000000, 0.00000000, 0.00000000, - 0.25633062, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.18544663, 0.25633062, 0.00000000, 0.00000000, 0.00000000, - 0.47990832, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(4): { - tensor_t atom_dm{ - {2.06440649, 0.05280726, 0.00000000, 0.00000000, 0.00000000, - -0.41182142, 0.00000000, 0.00000000, 0.00000000}, - {0.05280726, 0.11687705, 0.00000000, 0.00000000, 0.00000000, - 0.37280687, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.41182142, 0.37280687, 0.00000000, 0.00000000, 0.00000000, - 1.35416229, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(5): { - tensor_t atom_dm{ - {2.05917600, 0.02504200, 0.00000000, 0.00000000, 0.00000000, - -0.41054590, 0.00000000, 0.00000000, 0.00000000}, - {0.02504200, 0.17879773, 0.00000000, 0.00000000, 0.00000000, - 0.44337196, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.09949026, 0.00000000, 0.00000000, - 0.00000000, 0.10724397, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.09949026, 0.00000000, - 0.00000000, 0.00000000, 0.10724397, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09949026, - 0.00000000, 0.00000000, 0.00000000, 0.10724397}, - {-0.41054590, 0.44337196, 0.00000000, 0.00000000, 0.00000000, - 1.20811851, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.10724397, 0.00000000, 0.00000000, - 0.00000000, 0.11560197, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.10724397, 0.00000000, - 0.00000000, 0.00000000, 0.11560197, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.10724397, - 0.00000000, 0.00000000, 0.00000000, 0.11560197}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(6): { - tensor_t atom_dm{ - {2.06221496, 0.03625620, 0.00000000, 0.00000000, 0.00000000, - -0.43574034, 0.00000000, 0.00000000, 0.00000000}, - {0.03625620, 0.15867401, 0.00000000, 0.00000000, 0.00000000, - 0.42480529, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.20167680, 0.00000000, 0.00000000, - 0.00000000, 0.21760205, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.20167680, 0.00000000, - 0.00000000, 0.00000000, 0.21760205, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20167680, - 0.00000000, 0.00000000, 0.00000000, 0.21760205}, - {-0.43574034, 0.42480529, 0.00000000, 0.00000000, 0.00000000, - 1.27551158, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.21760205, 0.00000000, 0.00000000, - 0.00000000, 0.23478482, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.21760205, 0.00000000, - 0.00000000, 0.00000000, 0.23478482, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.21760205, - 0.00000000, 0.00000000, 0.00000000, 0.23478482}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(7): { - tensor_t atom_dm{ - {2.06347599, 0.04789290, 0.00000000, 0.00000000, 0.00000000, - -0.45356235, 0.00000000, 0.00000000, 0.00000000}, - {0.04789290, 0.14535500, 0.00000000, 0.00000000, 0.00000000, - 0.40960696, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.30390186, 0.00000000, 0.00000000, - 0.00000000, 0.32912464, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.30390186, 0.00000000, - 0.00000000, 0.00000000, 0.32912464, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30390186, - 0.00000000, 0.00000000, 0.00000000, 0.32912464}, - {-0.45356235, 0.40960696, 0.00000000, 0.00000000, 0.00000000, - 1.32340885, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.32912464, 0.00000000, 0.00000000, - 0.00000000, 0.35644083, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.32912464, 0.00000000, - 0.00000000, 0.00000000, 0.35644083, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.32912464, - 0.00000000, 0.00000000, 0.00000000, 0.35644083}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(8): { - tensor_t atom_dm{ - {2.06102845, 0.04405173, 0.00000000, 0.00000000, 0.00000000, - -0.45837271, 0.00000000, 0.00000000, 0.00000000}, - {0.04405173, 0.15418991, 0.00000000, 0.00000000, 0.00000000, - 0.42073840, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.41652490, 0.00000000, 0.00000000, - 0.00000000, 0.44419687, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.41652490, 0.00000000, - 0.00000000, 0.00000000, 0.44419687, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.41652490, - 0.00000000, 0.00000000, 0.00000000, 0.44419687}, - {-0.45837271, 0.42073840, 0.00000000, 0.00000000, 0.00000000, - 1.31148730, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.44419687, 0.00000000, 0.00000000, - 0.00000000, 0.47370724, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.44419687, 0.00000000, - 0.00000000, 0.00000000, 0.47370724, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.44419687, - 0.00000000, 0.00000000, 0.00000000, 0.47370724}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(9): { - tensor_t atom_dm{ - {2.06010274, 0.04670008, 0.00000000, 0.00000000, 0.00000000, - -0.46489318, 0.00000000, 0.00000000, 0.00000000}, - {0.04670008, 0.15300777, 0.00000000, 0.00000000, 0.00000000, - 0.41967335, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.52490314, 0.00000000, 0.00000000, - 0.00000000, 0.55914625, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.52490314, 0.00000000, - 0.00000000, 0.00000000, 0.55914625, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52490314, - 0.00000000, 0.00000000, 0.00000000, 0.55914625}, - {-0.46489318, 0.41967335, 0.00000000, 0.00000000, 0.00000000, - 1.32296443, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.55914625, 0.00000000, 0.00000000, - 0.00000000, 0.59562328, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.55914625, 0.00000000, - 0.00000000, 0.00000000, 0.59562328, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.55914625, - 0.00000000, 0.00000000, 0.00000000, 0.59562328}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(10): { - tensor_t atom_dm{ - {2.05966969, 0.04904475, 0.00000000, 0.00000000, 0.00000000, - -0.47027649, 0.00000000, 0.00000000, 0.00000000}, - {0.04904475, 0.15128890, 0.00000000, 0.00000000, 0.00000000, - 0.41781234, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.63349260, 0.00000000, 0.00000000, - 0.00000000, 0.67395170, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.63349260, 0.00000000, - 0.00000000, 0.00000000, 0.67395170, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.63349260, - 0.00000000, 0.00000000, 0.00000000, 0.67395170}, - {-0.47027649, 0.41781234, 0.00000000, 0.00000000, 0.00000000, - 1.33338733, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.67395170, 0.00000000, 0.00000000, - 0.00000000, 0.71699479, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.67395170, 0.00000000, - 0.00000000, 0.00000000, 0.71699479, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.67395170, - 0.00000000, 0.00000000, 0.00000000, 0.71699479}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(11): { - tensor_t atom_dm{ - {2.10797692, -0.48012812, 0.00000000, 0.00000000, 0.00000000, - -0.01780726, 0.00000000, 0.00000000, 0.00000000, 0.03798264, - 0.00000000, 0.00000000, 0.00000000}, - {-0.48012812, 2.13154926, 0.00000000, 0.00000000, 0.00000000, - -0.00056531, 0.00000000, 0.00000000, 0.00000000, -0.15315040, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.96701323, 0.00000000, 0.00000000, - 0.00000000, 0.14042501, 0.00000000, 0.00000000, 0.00000000, - -0.07098643, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.96701323, 0.00000000, - 0.00000000, 0.00000000, 0.14042501, 0.00000000, 0.00000000, - -0.00000000, -0.07098643, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.96701323, - 0.00000000, 0.00000000, 0.00000000, 0.14042501, 0.00000000, - -0.00000000, -0.00000000, -0.07098643}, - {-0.01780726, -0.00056531, 0.00000000, 0.00000000, 0.00000000, - 0.27408271, 0.00000000, 0.00000000, 0.00000000, 0.27106496, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.14042501, 0.00000000, 0.00000000, - 0.00000000, 0.01002494, 0.00000000, 0.00000000, 0.00000000, - -0.00506772, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.14042501, 0.00000000, - 0.00000000, 0.00000000, 0.01002494, 0.00000000, 0.00000000, - -0.00000000, -0.00506772, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.14042501, - 0.00000000, 0.00000000, 0.00000000, 0.01002494, 0.00000000, - -0.00000000, -0.00000000, -0.00506772}, - {0.03798264, -0.15315040, 0.00000000, 0.00000000, 0.00000000, - 0.27106496, 0.00000000, 0.00000000, 0.00000000, 0.27922932, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.07098643, -0.00000000, -0.00000000, - 0.00000000, -0.00506772, -0.00000000, -0.00000000, 0.00000000, - 0.00256179, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.07098643, -0.00000000, - 0.00000000, -0.00000000, -0.00506772, -0.00000000, 0.00000000, - 0.00000000, 0.00256179, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.07098643, - 0.00000000, -0.00000000, -0.00000000, -0.00506772, 0.00000000, - 0.00000000, 0.00000000, 0.00256179}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(12): { - tensor_t atom_dm{ - {2.11703077, -0.50891873, 0.00000000, 0.00000000, 0.00000000, - -0.02149321, 0.00000000, 0.00000000, 0.00000000, 0.09411692, - 0.00000000, 0.00000000, 0.00000000}, - {-0.50891873, 2.21608104, 0.00000000, 0.00000000, 0.00000000, - -0.04355545, 0.00000000, 0.00000000, 0.00000000, -0.44270779, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.92414665, 0.00000000, 0.00000000, - 0.00000000, 0.17718862, 0.00000000, 0.00000000, 0.00000000, - -0.06599435, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.92414665, 0.00000000, - 0.00000000, 0.00000000, 0.17718862, 0.00000000, 0.00000000, - -0.00000000, -0.06599435, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.92414665, - 0.00000000, 0.00000000, 0.00000000, 0.17718862, 0.00000000, - -0.00000000, -0.00000000, -0.06599435}, - {-0.02149321, -0.04355545, 0.00000000, 0.00000000, 0.00000000, - 0.27054420, 0.00000000, 0.00000000, 0.00000000, 0.50176332, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.17718862, 0.00000000, 0.00000000, - 0.00000000, 0.01631674, 0.00000000, 0.00000000, 0.00000000, - -0.00607721, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.17718862, 0.00000000, - 0.00000000, 0.00000000, 0.01631674, 0.00000000, 0.00000000, - -0.00000000, -0.00607721, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.17718862, - 0.00000000, 0.00000000, 0.00000000, 0.01631674, 0.00000000, - -0.00000000, -0.00000000, -0.00607721}, - {0.09411692, -0.44270779, 0.00000000, 0.00000000, 0.00000000, - 0.50176332, 0.00000000, 0.00000000, 0.00000000, 0.99114370, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.06599435, -0.00000000, -0.00000000, - 0.00000000, -0.00607721, -0.00000000, -0.00000000, 0.00000000, - 0.00226347, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.06599435, -0.00000000, - 0.00000000, -0.00000000, -0.00607721, -0.00000000, 0.00000000, - 0.00000000, 0.00226347, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06599435, - 0.00000000, -0.00000000, -0.00000000, -0.00607721, 0.00000000, - 0.00000000, 0.00000000, 0.00226347}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(13): { - tensor_t atom_dm{ - {2.12384588, -0.52699812, 0.00000000, 0.00000000, 0.00000000, - -0.01301928, 0.00000000, 0.00000000, 0.00000000, 0.10291023, - 0.00000000, 0.00000000, 0.00000000}, - {-0.52699812, 2.24597702, 0.00000000, 0.00000000, 0.00000000, - -0.11836222, 0.00000000, 0.00000000, 0.00000000, -0.44668906, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.92960417, 0.00000000, 0.00000000, - 0.00000000, 0.13613260, 0.00000000, 0.00000000, 0.00000000, - -0.09881788, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.92960417, 0.00000000, - 0.00000000, 0.00000000, 0.13613260, 0.00000000, 0.00000000, - -0.00000000, -0.09881788, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.92960417, - 0.00000000, 0.00000000, 0.00000000, 0.13613260, 0.00000000, - -0.00000000, -0.00000000, -0.09881788}, - {-0.01301928, -0.11836222, 0.00000000, 0.00000000, 0.00000000, - 0.46078863, 0.00000000, 0.00000000, 0.00000000, 0.56650572, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.13613260, 0.00000000, 0.00000000, - 0.00000000, 0.08486614, 0.00000000, 0.00000000, 0.00000000, - 0.09382284, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.13613260, 0.00000000, - 0.00000000, 0.00000000, 0.08486614, 0.00000000, 0.00000000, - 0.00000000, 0.09382284, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13613260, - 0.00000000, 0.00000000, 0.00000000, 0.08486614, 0.00000000, - 0.00000000, 0.00000000, 0.09382284}, - {0.10291023, -0.44668906, 0.00000000, 0.00000000, 0.00000000, - 0.56650572, 0.00000000, 0.00000000, 0.00000000, 0.73851469, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.09881788, -0.00000000, -0.00000000, - 0.00000000, 0.09382284, 0.00000000, 0.00000000, 0.00000000, - 0.14004907, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.09881788, -0.00000000, - 0.00000000, 0.00000000, 0.09382284, 0.00000000, 0.00000000, - 0.00000000, 0.14004907, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.09881788, - 0.00000000, 0.00000000, 0.00000000, 0.09382284, 0.00000000, - 0.00000000, 0.00000000, 0.14004907}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(14): { - tensor_t atom_dm{ - {2.12929401, -0.54115905, 0.00000000, 0.00000000, 0.00000000, - -0.02301949, 0.00000000, 0.00000000, 0.00000000, 0.11959167, - 0.00000000, 0.00000000, 0.00000000}, - {-0.54115905, 2.28343048, 0.00000000, 0.00000000, 0.00000000, - -0.11771835, 0.00000000, 0.00000000, 0.00000000, -0.53570783, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.93530362, 0.00000000, 0.00000000, - 0.00000000, 0.09764640, 0.00000000, 0.00000000, 0.00000000, - -0.14791924, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.93530362, 0.00000000, - 0.00000000, 0.00000000, 0.09764640, 0.00000000, 0.00000000, - -0.00000000, -0.14791924, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.93530362, - 0.00000000, 0.00000000, 0.00000000, 0.09764640, 0.00000000, - -0.00000000, -0.00000000, -0.14791924}, - {-0.02301949, -0.11771835, 0.00000000, 0.00000000, 0.00000000, - 0.42493127, 0.00000000, 0.00000000, 0.00000000, 0.56505215, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.09764640, 0.00000000, 0.00000000, - 0.00000000, 0.16827568, 0.00000000, 0.00000000, 0.00000000, - 0.19836744, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.09764640, 0.00000000, - 0.00000000, 0.00000000, 0.16827568, 0.00000000, 0.00000000, - 0.00000000, 0.19836744, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09764640, - 0.00000000, 0.00000000, 0.00000000, 0.16827568, 0.00000000, - 0.00000000, 0.00000000, 0.19836744}, - {0.11959167, -0.53570783, 0.00000000, 0.00000000, 0.00000000, - 0.56505215, 0.00000000, 0.00000000, 0.00000000, 0.81693718, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.14791924, -0.00000000, -0.00000000, - 0.00000000, 0.19836744, 0.00000000, 0.00000000, 0.00000000, - 0.27066656, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.14791924, -0.00000000, - 0.00000000, 0.00000000, 0.19836744, 0.00000000, 0.00000000, - 0.00000000, 0.27066656, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.14791924, - 0.00000000, 0.00000000, 0.00000000, 0.19836744, 0.00000000, - 0.00000000, 0.00000000, 0.27066656}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(15): { - tensor_t atom_dm{ - {2.13460403, -0.55361649, 0.00000000, 0.00000000, 0.00000000, - -0.02675745, 0.00000000, 0.00000000, 0.00000000, 0.12909791, - 0.00000000, 0.00000000, 0.00000000}, - {-0.55361649, 2.31785360, 0.00000000, 0.00000000, 0.00000000, - -0.14865541, 0.00000000, 0.00000000, 0.00000000, -0.58615955, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.95806886, 0.00000000, 0.00000000, - 0.00000000, 0.03835056, 0.00000000, 0.00000000, 0.00000000, - -0.20032606, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.95806886, 0.00000000, - 0.00000000, 0.00000000, 0.03835056, 0.00000000, 0.00000000, - -0.00000000, -0.20032606, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95806886, - 0.00000000, 0.00000000, 0.00000000, 0.03835056, 0.00000000, - -0.00000000, -0.00000000, -0.20032606}, - {-0.02675745, -0.14865541, 0.00000000, 0.00000000, 0.00000000, - 0.46719839, 0.00000000, 0.00000000, 0.00000000, 0.57885194, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.03835056, 0.00000000, 0.00000000, - 0.00000000, 0.28078743, 0.00000000, 0.00000000, 0.00000000, - 0.30837714, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.03835056, 0.00000000, - 0.00000000, 0.00000000, 0.28078743, 0.00000000, 0.00000000, - 0.00000000, 0.30837714, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03835056, - 0.00000000, 0.00000000, 0.00000000, 0.28078743, 0.00000000, - 0.00000000, 0.00000000, 0.30837714}, - {0.12909791, -0.58615955, 0.00000000, 0.00000000, 0.00000000, - 0.57885194, 0.00000000, 0.00000000, 0.00000000, 0.79032856, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.20032606, -0.00000000, -0.00000000, - 0.00000000, 0.30837714, 0.00000000, 0.00000000, 0.00000000, - 0.36877743, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.20032606, -0.00000000, - 0.00000000, 0.00000000, 0.30837714, 0.00000000, 0.00000000, - 0.00000000, 0.36877743, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.20032606, - 0.00000000, 0.00000000, 0.00000000, 0.30837714, 0.00000000, - 0.00000000, 0.00000000, 0.36877743}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(16): { - tensor_t atom_dm{ - {2.14012790, -0.56589990, 0.00000000, 0.00000000, 0.00000000, - -0.01629359, 0.00000000, 0.00000000, 0.00000000, 0.12562331, - 0.00000000, 0.00000000, 0.00000000}, - {-0.56589990, 2.36750084, 0.00000000, 0.00000000, 0.00000000, - -0.27073327, 0.00000000, 0.00000000, 0.00000000, -0.57610050, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.99525230, 0.00000000, 0.00000000, - 0.00000000, -0.05277113, -0.00000000, -0.00000000, 0.00000000, - -0.24359703, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.99525230, 0.00000000, - 0.00000000, -0.00000000, -0.05277113, -0.00000000, 0.00000000, - -0.00000000, -0.24359703, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99525230, - 0.00000000, -0.00000000, -0.00000000, -0.05277113, 0.00000000, - -0.00000000, -0.00000000, -0.24359703}, - {-0.01629359, -0.27073327, 0.00000000, 0.00000000, 0.00000000, - 0.67950708, 0.00000000, 0.00000000, 0.00000000, 0.60920137, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.05277113, -0.00000000, -0.00000000, - 0.00000000, 0.47136761, 0.00000000, 0.00000000, 0.00000000, - 0.42389938, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.05277113, -0.00000000, - 0.00000000, 0.00000000, 0.47136761, 0.00000000, 0.00000000, - 0.00000000, 0.42389938, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05277113, - 0.00000000, 0.00000000, 0.00000000, 0.47136761, 0.00000000, - 0.00000000, 0.00000000, 0.42389938}, - {0.12562331, -0.57610050, 0.00000000, 0.00000000, 0.00000000, - 0.60920137, 0.00000000, 0.00000000, 0.00000000, 0.59691544, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.24359703, -0.00000000, -0.00000000, - 0.00000000, 0.42389938, 0.00000000, 0.00000000, 0.00000000, - 0.40054986, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.24359703, -0.00000000, - 0.00000000, 0.00000000, 0.42389938, 0.00000000, 0.00000000, - 0.00000000, 0.40054986, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.24359703, - 0.00000000, 0.00000000, 0.00000000, 0.42389938, 0.00000000, - 0.00000000, 0.00000000, 0.40054986}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(17): { - tensor_t atom_dm{ - {2.14492116, -0.57733129, 0.00000000, 0.00000000, 0.00000000, - -0.01067360, 0.00000000, 0.00000000, 0.00000000, 0.12582000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.57733129, 2.40843185, 0.00000000, 0.00000000, 0.00000000, - -0.34963256, 0.00000000, 0.00000000, 0.00000000, -0.57198929, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.03586581, 0.00000000, 0.00000000, - 0.00000000, -0.14885669, -0.00000000, -0.00000000, 0.00000000, - -0.28629399, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.03586581, 0.00000000, - 0.00000000, -0.00000000, -0.14885669, -0.00000000, 0.00000000, - -0.00000000, -0.28629399, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.03586581, - 0.00000000, -0.00000000, -0.00000000, -0.14885669, 0.00000000, - -0.00000000, -0.00000000, -0.28629399}, - {-0.01067360, -0.34963256, 0.00000000, 0.00000000, 0.00000000, - 0.81949301, 0.00000000, 0.00000000, 0.00000000, 0.61173192, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.14885669, -0.00000000, -0.00000000, - 0.00000000, 0.67809895, 0.00000000, 0.00000000, 0.00000000, - 0.52986461, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.14885669, -0.00000000, - 0.00000000, 0.00000000, 0.67809895, 0.00000000, 0.00000000, - 0.00000000, 0.52986461, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.14885669, - 0.00000000, 0.00000000, 0.00000000, 0.67809895, 0.00000000, - 0.00000000, 0.00000000, 0.52986461}, - {0.12582000, -0.57198929, 0.00000000, 0.00000000, 0.00000000, - 0.61173192, 0.00000000, 0.00000000, 0.00000000, 0.50089817, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.28629399, -0.00000000, -0.00000000, - 0.00000000, 0.52986461, 0.00000000, 0.00000000, 0.00000000, - 0.42845795, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.28629399, -0.00000000, - 0.00000000, 0.00000000, 0.52986461, 0.00000000, 0.00000000, - 0.00000000, 0.42845795, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.28629399, - 0.00000000, 0.00000000, 0.00000000, 0.52986461, 0.00000000, - 0.00000000, 0.00000000, 0.42845795}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(18): { - tensor_t atom_dm{ - {2.14909128, -0.58713328, 0.00000000, 0.00000000, 0.00000000, - -0.00816075, 0.00000000, 0.00000000, 0.00000000, 0.12776467, - 0.00000000, 0.00000000, 0.00000000}, - {-0.58713328, 2.44061532, 0.00000000, 0.00000000, 0.00000000, - -0.40136546, 0.00000000, 0.00000000, 0.00000000, -0.57472260, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.07896438, 0.00000000, 0.00000000, - 0.00000000, -0.24802085, -0.00000000, -0.00000000, 0.00000000, - -0.32925453, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.07896438, 0.00000000, - 0.00000000, -0.00000000, -0.24802085, -0.00000000, 0.00000000, - -0.00000000, -0.32925453, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07896438, - 0.00000000, -0.00000000, -0.00000000, -0.24802085, 0.00000000, - -0.00000000, -0.00000000, -0.32925453}, - {-0.00816075, -0.40136546, 0.00000000, 0.00000000, 0.00000000, - 0.90857946, 0.00000000, 0.00000000, 0.00000000, 0.60944888, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.24802085, -0.00000000, -0.00000000, - 0.00000000, 0.89077465, 0.00000000, 0.00000000, 0.00000000, - 0.63035231, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.24802085, -0.00000000, - 0.00000000, 0.00000000, 0.89077465, 0.00000000, 0.00000000, - 0.00000000, 0.63035231, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.24802085, - 0.00000000, 0.00000000, 0.00000000, 0.89077465, 0.00000000, - 0.00000000, 0.00000000, 0.63035231}, - {0.12776467, -0.57472260, 0.00000000, 0.00000000, 0.00000000, - 0.60944888, 0.00000000, 0.00000000, 0.00000000, 0.45147131, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.32925453, -0.00000000, -0.00000000, - 0.00000000, 0.63035231, 0.00000000, 0.00000000, 0.00000000, - 0.45782604, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.32925453, -0.00000000, - 0.00000000, 0.00000000, 0.63035231, 0.00000000, 0.00000000, - 0.00000000, 0.45782604, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.32925453, - 0.00000000, 0.00000000, 0.00000000, 0.63035231, 0.00000000, - 0.00000000, 0.00000000, 0.45782604}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(19): { - tensor_t atom_dm{ - {2.15143890, -0.59914314, 0.00000000, 0.00000000, 0.00000000, - 0.16712504, 0.00000000, 0.00000000, 0.00000000, 0.00556559, - 0.00000000, 0.00000000, 0.00000000, -0.01666655, 0.00000000, - 0.00000000, 0.00000000}, - {-0.59914314, 2.37318215, 0.00000000, 0.00000000, 0.00000000, - -0.72997815, 0.00000000, 0.00000000, 0.00000000, -0.00010907, - 0.00000000, 0.00000000, 0.00000000, 0.04906931, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.16797465, 0.00000000, 0.00000000, - 0.00000000, -0.59636796, -0.00000000, -0.00000000, 0.00000000, - -0.06124774, -0.00000000, -0.00000000, 0.00000000, 0.03012771, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.16797465, 0.00000000, - 0.00000000, -0.00000000, -0.59636796, -0.00000000, 0.00000000, - -0.00000000, -0.06124774, -0.00000000, 0.00000000, 0.00000000, - 0.03012771, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16797465, - 0.00000000, -0.00000000, -0.00000000, -0.59636796, 0.00000000, - -0.00000000, -0.00000000, -0.06124774, 0.00000000, 0.00000000, - 0.00000000, 0.03012771}, - {0.16712504, -0.72997815, 0.00000000, 0.00000000, 0.00000000, - 2.27584373, 0.00000000, 0.00000000, 0.00000000, -0.10813963, - 0.00000000, 0.00000000, 0.00000000, -0.14497114, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.59636796, -0.00000000, -0.00000000, - 0.00000000, 2.12024181, 0.00000000, 0.00000000, 0.00000000, - 0.13777468, 0.00000000, 0.00000000, 0.00000000, -0.06327227, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.59636796, -0.00000000, - 0.00000000, 0.00000000, 2.12024181, 0.00000000, 0.00000000, - 0.00000000, 0.13777468, 0.00000000, 0.00000000, -0.00000000, - -0.06327227, -0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.59636796, - 0.00000000, 0.00000000, 0.00000000, 2.12024181, 0.00000000, - 0.00000000, 0.00000000, 0.13777468, 0.00000000, -0.00000000, - -0.00000000, -0.06327227}, - {0.00556559, -0.00010907, 0.00000000, 0.00000000, 0.00000000, - -0.10813963, 0.00000000, 0.00000000, 0.00000000, 0.35554327, - 0.00000000, 0.00000000, 0.00000000, 0.27468366, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.06124774, -0.00000000, -0.00000000, - 0.00000000, 0.13777468, 0.00000000, 0.00000000, 0.00000000, - 0.00920568, 0.00000000, 0.00000000, 0.00000000, -0.00425015, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.06124774, -0.00000000, - 0.00000000, 0.00000000, 0.13777468, 0.00000000, 0.00000000, - 0.00000000, 0.00920568, 0.00000000, 0.00000000, -0.00000000, - -0.00425015, -0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06124774, - 0.00000000, 0.00000000, 0.00000000, 0.13777468, 0.00000000, - 0.00000000, 0.00000000, 0.00920568, 0.00000000, -0.00000000, - -0.00000000, -0.00425015}, - {-0.01666655, 0.04906931, 0.00000000, 0.00000000, 0.00000000, - -0.14497114, 0.00000000, 0.00000000, 0.00000000, 0.27468366, - 0.00000000, 0.00000000, 0.00000000, 0.21433369, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.03012771, 0.00000000, 0.00000000, - 0.00000000, -0.06327227, -0.00000000, -0.00000000, 0.00000000, - -0.00425015, -0.00000000, -0.00000000, 0.00000000, 0.00196419, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.03012771, 0.00000000, - 0.00000000, -0.00000000, -0.06327227, -0.00000000, 0.00000000, - -0.00000000, -0.00425015, -0.00000000, 0.00000000, 0.00000000, - 0.00196419, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03012771, - 0.00000000, -0.00000000, -0.00000000, -0.06327227, 0.00000000, - -0.00000000, -0.00000000, -0.00425015, 0.00000000, 0.00000000, - 0.00000000, 0.00196419}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(20): { - tensor_t atom_dm{ - {2.15658210, -0.61412526, 0.00000000, 0.00000000, 0.00000000, - 0.18819706, 0.00000000, 0.00000000, 0.00000000, -0.01019374, - 0.00000000, 0.00000000, 0.00000000, -0.03243536, 0.00000000, - 0.00000000, 0.00000000}, - {-0.61412526, 2.41291346, 0.00000000, 0.00000000, 0.00000000, - -0.81239516, 0.00000000, 0.00000000, 0.00000000, 0.07460972, - 0.00000000, 0.00000000, 0.00000000, 0.09820118, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.19472015, 0.00000000, 0.00000000, - 0.00000000, -0.64563815, -0.00000000, -0.00000000, 0.00000000, - -0.06096981, -0.00000000, -0.00000000, 0.00000000, 0.02774791, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.19472015, 0.00000000, - 0.00000000, -0.00000000, -0.64563815, -0.00000000, 0.00000000, - -0.00000000, -0.06096981, -0.00000000, 0.00000000, 0.00000000, - 0.02774791, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19472015, - 0.00000000, -0.00000000, -0.00000000, -0.64563815, 0.00000000, - -0.00000000, -0.00000000, -0.06096981, 0.00000000, 0.00000000, - 0.00000000, 0.02774791}, - {0.18819706, -0.81239516, 0.00000000, 0.00000000, 0.00000000, - 2.42488377, 0.00000000, 0.00000000, 0.00000000, -0.37047762, - 0.00000000, 0.00000000, 0.00000000, -0.27442934, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.64563815, -0.00000000, -0.00000000, - 0.00000000, 2.14513826, 0.00000000, 0.00000000, 0.00000000, - 0.12098171, 0.00000000, 0.00000000, 0.00000000, -0.04913282, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.64563815, -0.00000000, - 0.00000000, 0.00000000, 2.14513826, 0.00000000, 0.00000000, - 0.00000000, 0.12098171, 0.00000000, 0.00000000, -0.00000000, - -0.04913282, -0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.64563815, - 0.00000000, 0.00000000, 0.00000000, 2.14513826, 0.00000000, - 0.00000000, 0.00000000, 0.12098171, 0.00000000, -0.00000000, - -0.00000000, -0.04913282}, - {-0.01019374, 0.07460972, 0.00000000, 0.00000000, 0.00000000, - -0.37047762, 0.00000000, 0.00000000, 0.00000000, 0.88128641, - 0.00000000, 0.00000000, 0.00000000, 0.53938409, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.06096981, -0.00000000, -0.00000000, - 0.00000000, 0.12098171, 0.00000000, 0.00000000, 0.00000000, - 0.00712460, 0.00000000, 0.00000000, 0.00000000, -0.00293010, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.06096981, -0.00000000, - 0.00000000, 0.00000000, 0.12098171, 0.00000000, 0.00000000, - 0.00000000, 0.00712460, 0.00000000, 0.00000000, -0.00000000, - -0.00293010, -0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06096981, - 0.00000000, 0.00000000, 0.00000000, 0.12098171, 0.00000000, - 0.00000000, 0.00000000, 0.00712460, 0.00000000, -0.00000000, - -0.00000000, -0.00293010}, - {-0.03243536, 0.09820118, 0.00000000, 0.00000000, 0.00000000, - -0.27442934, 0.00000000, 0.00000000, 0.00000000, 0.53938409, - 0.00000000, 0.00000000, 0.00000000, 0.33182298, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02774791, 0.00000000, 0.00000000, - 0.00000000, -0.04913282, -0.00000000, -0.00000000, 0.00000000, - -0.00293010, -0.00000000, -0.00000000, 0.00000000, 0.00120932, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02774791, 0.00000000, - 0.00000000, -0.00000000, -0.04913282, -0.00000000, 0.00000000, - -0.00000000, -0.00293010, -0.00000000, 0.00000000, 0.00000000, - 0.00120932, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02774791, - 0.00000000, -0.00000000, -0.00000000, -0.04913282, 0.00000000, - -0.00000000, -0.00000000, -0.00293010, 0.00000000, 0.00000000, - 0.00000000, 0.00120932}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(21): { - tensor_t atom_dm{ - {2.16032070, -0.62371297, 0.00000000, 0.00000000, 0.00000000, - 0.19483673, 0.00000000, 0.00000000, 0.00000000, -0.00952263, - 0.00000000, 0.00000000, 0.00000000, -0.03354288, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.62371297, 2.43095147, 0.00000000, 0.00000000, 0.00000000, - -0.83570949, 0.00000000, 0.00000000, 0.00000000, 0.07095764, - 0.00000000, 0.00000000, 0.00000000, 0.10267435, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.21015341, 0.00000000, 0.00000000, - 0.00000000, -0.67363931, -0.00000000, -0.00000000, 0.00000000, - -0.05891687, -0.00000000, -0.00000000, 0.00000000, 0.02619476, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.21015341, 0.00000000, - 0.00000000, -0.00000000, -0.67363931, -0.00000000, 0.00000000, - -0.00000000, -0.05891687, -0.00000000, 0.00000000, 0.00000000, - 0.02619476, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21015341, - 0.00000000, -0.00000000, -0.00000000, -0.67363931, 0.00000000, - -0.00000000, -0.00000000, -0.05891687, 0.00000000, 0.00000000, - 0.00000000, 0.02619476, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.19483673, -0.83570949, 0.00000000, 0.00000000, 0.00000000, - 2.43080884, 0.00000000, 0.00000000, 0.00000000, -0.34745460, - 0.00000000, 0.00000000, 0.00000000, -0.28525770, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.67363931, -0.00000000, -0.00000000, - 0.00000000, 2.16320477, 0.00000000, 0.00000000, 0.00000000, - 0.11725247, 0.00000000, 0.00000000, 0.00000000, -0.04713532, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.67363931, -0.00000000, - 0.00000000, 0.00000000, 2.16320477, 0.00000000, 0.00000000, - 0.00000000, 0.11725247, 0.00000000, 0.00000000, -0.00000000, - -0.04713532, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.67363931, - 0.00000000, 0.00000000, 0.00000000, 2.16320477, 0.00000000, - 0.00000000, 0.00000000, 0.11725247, 0.00000000, -0.00000000, - -0.00000000, -0.04713532, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00952263, 0.07095764, 0.00000000, 0.00000000, 0.00000000, - -0.34745460, 0.00000000, 0.00000000, 0.00000000, 0.85236386, - 0.00000000, 0.00000000, 0.00000000, 0.54690344, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.05891687, -0.00000000, -0.00000000, - 0.00000000, 0.11725247, 0.00000000, 0.00000000, 0.00000000, - 0.00660636, 0.00000000, 0.00000000, 0.00000000, -0.00268386, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.05891687, -0.00000000, - 0.00000000, 0.00000000, 0.11725247, 0.00000000, 0.00000000, - 0.00000000, 0.00660636, 0.00000000, 0.00000000, -0.00000000, - -0.00268386, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05891687, - 0.00000000, 0.00000000, 0.00000000, 0.11725247, 0.00000000, - 0.00000000, 0.00000000, 0.00660636, 0.00000000, -0.00000000, - -0.00000000, -0.00268386, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.03354288, 0.10267435, 0.00000000, 0.00000000, 0.00000000, - -0.28525770, 0.00000000, 0.00000000, 0.00000000, 0.54690344, - 0.00000000, 0.00000000, 0.00000000, 0.35327107, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02619476, 0.00000000, 0.00000000, - 0.00000000, -0.04713532, -0.00000000, -0.00000000, 0.00000000, - -0.00268386, -0.00000000, -0.00000000, 0.00000000, 0.00109336, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02619476, 0.00000000, - 0.00000000, -0.00000000, -0.04713532, -0.00000000, 0.00000000, - -0.00000000, -0.00268386, -0.00000000, 0.00000000, 0.00000000, - 0.00109336, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02619476, - 0.00000000, -0.00000000, -0.00000000, -0.04713532, 0.00000000, - -0.00000000, -0.00000000, -0.00268386, 0.00000000, 0.00000000, - 0.00000000, 0.00109336, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.06732560, 0.00000000, 0.00000000, - -0.03366280, 0.00000000, -0.03366280, 0.07200197, 0.00000000, - 0.00000000, -0.03600099, 0.00000000, -0.03600099}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.20197681, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.21600591, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20197681, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.21600591, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.03366280, 0.00000000, 0.00000000, - 0.06732560, 0.00000000, -0.03366280, -0.03600099, 0.00000000, - 0.00000000, 0.07200197, 0.00000000, -0.03600099}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.20197681, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.21600591, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.03366280, 0.00000000, 0.00000000, - -0.03366280, 0.00000000, 0.06732560, -0.03600099, 0.00000000, - 0.00000000, -0.03600099, 0.00000000, 0.07200197}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.07200197, 0.00000000, 0.00000000, - -0.03600099, 0.00000000, -0.03600099, 0.07700315, 0.00000000, - 0.00000000, -0.03850158, 0.00000000, -0.03850158}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.21600591, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.23100946, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.21600591, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.23100946, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.03600099, 0.00000000, 0.00000000, - 0.07200197, 0.00000000, -0.03600099, -0.03850158, 0.00000000, - 0.00000000, 0.07700315, 0.00000000, -0.03850158}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.21600591, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.23100946, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.03600099, 0.00000000, 0.00000000, - -0.03600099, 0.00000000, 0.07200197, -0.03850158, 0.00000000, - 0.00000000, -0.03850158, 0.00000000, 0.07700315}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(22): { - tensor_t atom_dm{ - {2.16358113, -0.63186099, 0.00000000, 0.00000000, 0.00000000, - 0.19966596, 0.00000000, 0.00000000, 0.00000000, -0.01104099, - 0.00000000, 0.00000000, 0.00000000, -0.03200468, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.63186099, 2.44497722, 0.00000000, 0.00000000, 0.00000000, - -0.85190930, 0.00000000, 0.00000000, 0.00000000, 0.07253302, - 0.00000000, 0.00000000, 0.00000000, 0.09757431, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.22260608, 0.00000000, 0.00000000, - 0.00000000, -0.69625674, -0.00000000, -0.00000000, 0.00000000, - -0.05444797, -0.00000000, -0.00000000, 0.00000000, 0.02346684, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.22260608, 0.00000000, - 0.00000000, -0.00000000, -0.69625674, -0.00000000, 0.00000000, - -0.00000000, -0.05444797, -0.00000000, 0.00000000, 0.00000000, - 0.02346684, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22260608, - 0.00000000, -0.00000000, -0.00000000, -0.69625674, 0.00000000, - -0.00000000, -0.00000000, -0.05444797, 0.00000000, 0.00000000, - 0.00000000, 0.02346684, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.19966596, -0.85190930, 0.00000000, 0.00000000, 0.00000000, - 2.43419880, 0.00000000, 0.00000000, 0.00000000, -0.34908590, - 0.00000000, 0.00000000, 0.00000000, -0.27473613, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.69625674, -0.00000000, -0.00000000, - 0.00000000, 2.18095018, 0.00000000, 0.00000000, 0.00000000, - 0.10832510, 0.00000000, 0.00000000, 0.00000000, -0.04265927, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.69625674, -0.00000000, - 0.00000000, 0.00000000, 2.18095018, 0.00000000, 0.00000000, - 0.00000000, 0.10832510, 0.00000000, 0.00000000, -0.00000000, - -0.04265927, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.69625674, - 0.00000000, 0.00000000, 0.00000000, 2.18095018, 0.00000000, - 0.00000000, 0.00000000, 0.10832510, 0.00000000, -0.00000000, - -0.00000000, -0.04265927, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01104099, 0.07253302, 0.00000000, 0.00000000, 0.00000000, - -0.34908590, 0.00000000, 0.00000000, 0.00000000, 0.89341246, - 0.00000000, 0.00000000, 0.00000000, 0.54298417, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.05444797, -0.00000000, -0.00000000, - 0.00000000, 0.10832510, 0.00000000, 0.00000000, 0.00000000, - 0.00557767, 0.00000000, 0.00000000, 0.00000000, -0.00221664, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.05444797, -0.00000000, - 0.00000000, 0.00000000, 0.10832510, 0.00000000, 0.00000000, - 0.00000000, 0.00557767, 0.00000000, 0.00000000, -0.00000000, - -0.00221664, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05444797, - 0.00000000, 0.00000000, 0.00000000, 0.10832510, 0.00000000, - 0.00000000, 0.00000000, 0.00557767, 0.00000000, -0.00000000, - -0.00000000, -0.00221664, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.03200468, 0.09757431, 0.00000000, 0.00000000, 0.00000000, - -0.27473613, 0.00000000, 0.00000000, 0.00000000, 0.54298417, - 0.00000000, 0.00000000, 0.00000000, 0.33223068, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02346684, 0.00000000, 0.00000000, - 0.00000000, -0.04265927, -0.00000000, -0.00000000, 0.00000000, - -0.00221664, -0.00000000, -0.00000000, 0.00000000, 0.00088290, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02346684, 0.00000000, - 0.00000000, -0.00000000, -0.04265927, -0.00000000, 0.00000000, - -0.00000000, -0.00221664, -0.00000000, 0.00000000, 0.00000000, - 0.00088290, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02346684, - 0.00000000, -0.00000000, -0.00000000, -0.04265927, 0.00000000, - -0.00000000, -0.00000000, -0.00221664, 0.00000000, 0.00000000, - 0.00000000, 0.00088290, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.13435441, 0.00000000, 0.00000000, - -0.06717721, 0.00000000, -0.06717721, 0.14306825, 0.00000000, - 0.00000000, -0.07153413, 0.00000000, -0.07153413}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.40306324, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42920475, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40306324, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.42920475, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.06717721, 0.00000000, 0.00000000, - 0.13435441, 0.00000000, -0.06717721, -0.07153413, 0.00000000, - 0.00000000, 0.14306825, 0.00000000, -0.07153413}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.40306324, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.42920475, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.06717721, 0.00000000, 0.00000000, - -0.06717721, 0.00000000, 0.13435441, -0.07153413, 0.00000000, - 0.00000000, -0.07153413, 0.00000000, 0.14306825}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.14306825, 0.00000000, 0.00000000, - -0.07153413, 0.00000000, -0.07153413, 0.15234724, 0.00000000, - 0.00000000, -0.07617362, 0.00000000, -0.07617362}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.42920475, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.45704173, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42920475, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.45704173, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.07153413, 0.00000000, 0.00000000, - 0.14306825, 0.00000000, -0.07153413, -0.07617362, 0.00000000, - 0.00000000, 0.15234724, 0.00000000, -0.07617362}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.42920475, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.45704173, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.07153413, 0.00000000, 0.00000000, - -0.07153413, 0.00000000, 0.14306825, -0.07617362, 0.00000000, - 0.00000000, -0.07617362, 0.00000000, 0.15234724}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(23): { - tensor_t atom_dm{ - {2.16644655, -0.63896227, 0.00000000, 0.00000000, 0.00000000, - 0.20390973, 0.00000000, 0.00000000, 0.00000000, -0.01025086, - 0.00000000, 0.00000000, 0.00000000, -0.03259155, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.63896227, 2.45737812, 0.00000000, 0.00000000, 0.00000000, - -0.86682214, 0.00000000, 0.00000000, 0.00000000, 0.06795998, - 0.00000000, 0.00000000, 0.00000000, 0.09905901, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.23223047, 0.00000000, 0.00000000, - 0.00000000, -0.71342134, -0.00000000, -0.00000000, 0.00000000, - -0.05193734, -0.00000000, -0.00000000, 0.00000000, 0.02248184, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.23223047, 0.00000000, - 0.00000000, -0.00000000, -0.71342134, -0.00000000, 0.00000000, - -0.00000000, -0.05193734, -0.00000000, 0.00000000, 0.00000000, - 0.02248184, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23223047, - 0.00000000, -0.00000000, -0.00000000, -0.71342134, 0.00000000, - -0.00000000, -0.00000000, -0.05193734, 0.00000000, 0.00000000, - 0.00000000, 0.02248184, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.20390973, -0.86682214, 0.00000000, 0.00000000, 0.00000000, - 2.43890910, 0.00000000, 0.00000000, 0.00000000, -0.33269744, - 0.00000000, 0.00000000, 0.00000000, -0.28245773, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.71342134, -0.00000000, -0.00000000, - 0.00000000, 2.19456817, 0.00000000, 0.00000000, 0.00000000, - 0.10167477, 0.00000000, 0.00000000, 0.00000000, -0.04034144, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.71342134, -0.00000000, - 0.00000000, 0.00000000, 2.19456817, 0.00000000, 0.00000000, - 0.00000000, 0.10167477, 0.00000000, 0.00000000, -0.00000000, - -0.04034144, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.71342134, - 0.00000000, 0.00000000, 0.00000000, 2.19456817, 0.00000000, - 0.00000000, 0.00000000, 0.10167477, 0.00000000, -0.00000000, - -0.00000000, -0.04034144, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01025086, 0.06795998, 0.00000000, 0.00000000, 0.00000000, - -0.33269744, 0.00000000, 0.00000000, 0.00000000, 0.84077978, - 0.00000000, 0.00000000, 0.00000000, 0.55285525, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.05193734, -0.00000000, -0.00000000, - 0.00000000, 0.10167477, 0.00000000, 0.00000000, 0.00000000, - 0.00488889, 0.00000000, 0.00000000, 0.00000000, -0.00195746, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.05193734, -0.00000000, - 0.00000000, 0.00000000, 0.10167477, 0.00000000, 0.00000000, - 0.00000000, 0.00488889, 0.00000000, 0.00000000, -0.00000000, - -0.00195746, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05193734, - 0.00000000, 0.00000000, 0.00000000, 0.10167477, 0.00000000, - 0.00000000, 0.00000000, 0.00488889, 0.00000000, -0.00000000, - -0.00000000, -0.00195746, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.03259155, 0.09905901, 0.00000000, 0.00000000, 0.00000000, - -0.28245773, 0.00000000, 0.00000000, 0.00000000, 0.55285525, - 0.00000000, 0.00000000, 0.00000000, 0.36581513, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02248184, 0.00000000, 0.00000000, - 0.00000000, -0.04034144, -0.00000000, -0.00000000, 0.00000000, - -0.00195746, -0.00000000, -0.00000000, 0.00000000, 0.00078544, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02248184, 0.00000000, - 0.00000000, -0.00000000, -0.04034144, -0.00000000, 0.00000000, - -0.00000000, -0.00195746, -0.00000000, 0.00000000, 0.00000000, - 0.00078544, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02248184, - 0.00000000, -0.00000000, -0.00000000, -0.04034144, 0.00000000, - -0.00000000, -0.00000000, -0.00195746, 0.00000000, 0.00000000, - 0.00000000, 0.00078544, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.20430967, 0.00000000, 0.00000000, - -0.10215483, 0.00000000, -0.10215483, 0.21436206, 0.00000000, - 0.00000000, -0.10718103, 0.00000000, -0.10718103}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.61292901, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.64308617, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61292901, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.64308617, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.10215483, 0.00000000, 0.00000000, - 0.20430967, 0.00000000, -0.10215483, -0.10718103, 0.00000000, - 0.00000000, 0.21436206, 0.00000000, -0.10718103}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.61292901, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.64308617, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.10215483, 0.00000000, 0.00000000, - -0.10215483, 0.00000000, 0.20430967, -0.10718103, 0.00000000, - 0.00000000, -0.10718103, 0.00000000, 0.21436206}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.21436206, 0.00000000, 0.00000000, - -0.10718103, 0.00000000, -0.10718103, 0.22490904, 0.00000000, - 0.00000000, -0.11245452, 0.00000000, -0.11245452}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.64308617, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.67472712, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.64308617, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.67472712, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.10718103, 0.00000000, 0.00000000, - 0.21436206, 0.00000000, -0.10718103, -0.11245452, 0.00000000, - 0.00000000, 0.22490904, 0.00000000, -0.11245452}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.64308617, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.67472712, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.10718103, 0.00000000, 0.00000000, - -0.10718103, 0.00000000, 0.21436206, -0.11245452, 0.00000000, - 0.00000000, -0.11245452, 0.00000000, 0.22490904}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(24): { - tensor_t atom_dm{ - {2.16004696, -0.62687887, 0.00000000, 0.00000000, 0.00000000, - 0.20183209, 0.00000000, 0.00000000, 0.00000000, -0.00760061, - 0.00000000, 0.00000000, 0.00000000, -0.03340776, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.62687887, 2.46047451, 0.00000000, 0.00000000, 0.00000000, - -0.87998220, 0.00000000, 0.00000000, 0.00000000, 0.05949055, - 0.00000000, 0.00000000, 0.00000000, 0.10364163, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.24045991, 0.00000000, 0.00000000, - 0.00000000, -0.72778240, -0.00000000, -0.00000000, 0.00000000, - -0.05151659, -0.00000000, -0.00000000, 0.00000000, 0.02321405, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.24045991, 0.00000000, - 0.00000000, -0.00000000, -0.72778240, -0.00000000, 0.00000000, - -0.00000000, -0.05151659, -0.00000000, 0.00000000, 0.00000000, - 0.02321405, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24045991, - 0.00000000, -0.00000000, -0.00000000, -0.72778240, 0.00000000, - -0.00000000, -0.00000000, -0.05151659, 0.00000000, 0.00000000, - 0.00000000, 0.02321405, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.20183209, -0.87998220, 0.00000000, 0.00000000, 0.00000000, - 2.44097700, 0.00000000, 0.00000000, 0.00000000, -0.30234108, - 0.00000000, 0.00000000, 0.00000000, -0.29539166, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.72778240, -0.00000000, -0.00000000, - 0.00000000, 2.20535462, 0.00000000, 0.00000000, 0.00000000, - 0.10046869, 0.00000000, 0.00000000, 0.00000000, -0.04185837, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.72778240, -0.00000000, - 0.00000000, 0.00000000, 2.20535462, 0.00000000, 0.00000000, - 0.00000000, 0.10046869, 0.00000000, 0.00000000, -0.00000000, - -0.04185837, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.72778240, - 0.00000000, 0.00000000, 0.00000000, 2.20535462, 0.00000000, - 0.00000000, 0.00000000, 0.10046869, 0.00000000, -0.00000000, - -0.00000000, -0.04185837, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00760061, 0.05949055, 0.00000000, 0.00000000, 0.00000000, - -0.30234108, 0.00000000, 0.00000000, 0.00000000, 0.76767303, - 0.00000000, 0.00000000, 0.00000000, 0.55923682, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.05151659, -0.00000000, -0.00000000, - 0.00000000, 0.10046869, 0.00000000, 0.00000000, 0.00000000, - 0.00474557, 0.00000000, 0.00000000, 0.00000000, -0.00199322, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.05151659, -0.00000000, - 0.00000000, 0.00000000, 0.10046869, 0.00000000, 0.00000000, - 0.00000000, 0.00474557, 0.00000000, 0.00000000, -0.00000000, - -0.00199322, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05151659, - 0.00000000, 0.00000000, 0.00000000, 0.10046869, 0.00000000, - 0.00000000, 0.00000000, 0.00474557, 0.00000000, -0.00000000, - -0.00000000, -0.00199322, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.03340776, 0.10364163, 0.00000000, 0.00000000, 0.00000000, - -0.29539166, 0.00000000, 0.00000000, 0.00000000, 0.55923682, - 0.00000000, 0.00000000, 0.00000000, 0.41040715, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02321405, 0.00000000, 0.00000000, - 0.00000000, -0.04185837, -0.00000000, -0.00000000, 0.00000000, - -0.00199322, -0.00000000, -0.00000000, 0.00000000, 0.00083866, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02321405, 0.00000000, - 0.00000000, -0.00000000, -0.04185837, -0.00000000, 0.00000000, - -0.00000000, -0.00199322, -0.00000000, 0.00000000, 0.00000000, - 0.00083866, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02321405, - 0.00000000, -0.00000000, -0.00000000, -0.04185837, 0.00000000, - -0.00000000, -0.00000000, -0.00199322, 0.00000000, 0.00000000, - 0.00000000, 0.00083866, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.27636783, 0.00000000, 0.00000000, - -0.13818391, 0.00000000, -0.13818391, 0.28587366, 0.00000000, - 0.00000000, -0.14293683, 0.00000000, -0.14293683}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.82910348, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85762098, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.82910348, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.85762098, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.13818391, 0.00000000, 0.00000000, - 0.27636783, 0.00000000, -0.13818391, -0.14293683, 0.00000000, - 0.00000000, 0.28587366, 0.00000000, -0.14293683}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.82910348, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.85762098, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.13818391, 0.00000000, 0.00000000, - -0.13818391, 0.00000000, 0.27636783, -0.14293683, 0.00000000, - 0.00000000, -0.14293683, 0.00000000, 0.28587366}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.28587366, 0.00000000, 0.00000000, - -0.14293683, 0.00000000, -0.14293683, 0.29570645, 0.00000000, - 0.00000000, -0.14785322, 0.00000000, -0.14785322}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.85762098, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.88711934, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85762098, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.88711934, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.14293683, 0.00000000, 0.00000000, - 0.28587366, 0.00000000, -0.14293683, -0.14785322, 0.00000000, - 0.00000000, 0.29570645, 0.00000000, -0.14785322}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.85762098, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.88711934, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.14293683, 0.00000000, 0.00000000, - -0.14293683, 0.00000000, 0.28587366, -0.14785322, 0.00000000, - 0.00000000, -0.14785322, 0.00000000, 0.29570645}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(25): { - tensor_t atom_dm{ - {2.17181943, -0.65173687, 0.00000000, 0.00000000, 0.00000000, - 0.20984496, 0.00000000, 0.00000000, 0.00000000, -0.00801879, - 0.00000000, 0.00000000, 0.00000000, -0.03318656, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.65173687, 2.47722219, 0.00000000, 0.00000000, 0.00000000, - -0.88764002, 0.00000000, 0.00000000, 0.00000000, 0.05835419, - 0.00000000, 0.00000000, 0.00000000, 0.10188116, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.24698876, 0.00000000, 0.00000000, - 0.00000000, -0.73934075, -0.00000000, -0.00000000, 0.00000000, - -0.04848241, -0.00000000, -0.00000000, 0.00000000, 0.02154266, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.24698876, 0.00000000, - 0.00000000, -0.00000000, -0.73934075, -0.00000000, 0.00000000, - -0.00000000, -0.04848241, -0.00000000, 0.00000000, 0.00000000, - 0.02154266, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24698876, - 0.00000000, -0.00000000, -0.00000000, -0.73934075, 0.00000000, - -0.00000000, -0.00000000, -0.04848241, 0.00000000, 0.00000000, - 0.00000000, 0.02154266, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.20984496, -0.88764002, 0.00000000, 0.00000000, 0.00000000, - 2.43438573, 0.00000000, 0.00000000, 0.00000000, -0.28933216, - 0.00000000, 0.00000000, 0.00000000, -0.28628788, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.73934075, -0.00000000, -0.00000000, - 0.00000000, 2.21550132, 0.00000000, 0.00000000, 0.00000000, - 0.09331116, 0.00000000, 0.00000000, 0.00000000, -0.03840707, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.73934075, -0.00000000, - 0.00000000, 0.00000000, 2.21550132, 0.00000000, 0.00000000, - 0.00000000, 0.09331116, 0.00000000, 0.00000000, -0.00000000, - -0.03840707, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.73934075, - 0.00000000, 0.00000000, 0.00000000, 2.21550132, 0.00000000, - 0.00000000, 0.00000000, 0.09331116, 0.00000000, -0.00000000, - -0.00000000, -0.03840707, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00801879, 0.05835419, 0.00000000, 0.00000000, 0.00000000, - -0.28933216, 0.00000000, 0.00000000, 0.00000000, 0.76239472, - 0.00000000, 0.00000000, 0.00000000, 0.56019169, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.04848241, -0.00000000, -0.00000000, - 0.00000000, 0.09331116, 0.00000000, 0.00000000, 0.00000000, - 0.00408040, 0.00000000, 0.00000000, 0.00000000, -0.00169326, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.04848241, -0.00000000, - 0.00000000, 0.00000000, 0.09331116, 0.00000000, 0.00000000, - 0.00000000, 0.00408040, 0.00000000, 0.00000000, -0.00000000, - -0.00169326, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04848241, - 0.00000000, 0.00000000, 0.00000000, 0.09331116, 0.00000000, - 0.00000000, 0.00000000, 0.00408040, 0.00000000, -0.00000000, - -0.00000000, -0.00169326, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.03318656, 0.10188116, 0.00000000, 0.00000000, 0.00000000, - -0.28628788, 0.00000000, 0.00000000, 0.00000000, 0.56019169, - 0.00000000, 0.00000000, 0.00000000, 0.41449242, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02154266, 0.00000000, 0.00000000, - 0.00000000, -0.03840707, -0.00000000, -0.00000000, 0.00000000, - -0.00169326, -0.00000000, -0.00000000, 0.00000000, 0.00070387, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02154266, 0.00000000, - 0.00000000, -0.00000000, -0.03840707, -0.00000000, 0.00000000, - -0.00000000, -0.00169326, -0.00000000, 0.00000000, 0.00000000, - 0.00070387, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02154266, - 0.00000000, -0.00000000, -0.00000000, -0.03840707, 0.00000000, - -0.00000000, -0.00000000, -0.00169326, 0.00000000, 0.00000000, - 0.00000000, 0.00070387, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.34578905, 0.00000000, 0.00000000, - -0.17289453, 0.00000000, -0.17289453, 0.35713258, 0.00000000, - 0.00000000, -0.17856629, 0.00000000, -0.17856629}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.03736716, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.07139774, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.03736716, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.07139774, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.17289453, 0.00000000, 0.00000000, - 0.34578905, 0.00000000, -0.17289453, -0.17856629, 0.00000000, - 0.00000000, 0.35713258, 0.00000000, -0.17856629}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.03736716, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.07139774, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.17289453, 0.00000000, 0.00000000, - -0.17289453, 0.00000000, 0.34578905, -0.17856629, 0.00000000, - 0.00000000, -0.17856629, 0.00000000, 0.35713258}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.35713258, 0.00000000, 0.00000000, - -0.17856629, 0.00000000, -0.17856629, 0.36884823, 0.00000000, - 0.00000000, -0.18442411, 0.00000000, -0.18442411}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.07139774, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.10654468, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.07139774, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.10654468, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.17856629, 0.00000000, 0.00000000, - 0.35713258, 0.00000000, -0.17856629, -0.18442411, 0.00000000, - 0.00000000, 0.36884823, 0.00000000, -0.18442411}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.07139774, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.10654468, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.17856629, 0.00000000, 0.00000000, - -0.17856629, 0.00000000, 0.35713258, -0.18442411, 0.00000000, - 0.00000000, -0.18442411, 0.00000000, 0.36884823}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(26): { - tensor_t atom_dm{ - {2.17403345, -0.65708040, 0.00000000, 0.00000000, 0.00000000, - 0.21277336, 0.00000000, 0.00000000, 0.00000000, -0.00584057, - 0.00000000, 0.00000000, 0.00000000, -0.03463760, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.65708040, 2.48627633, 0.00000000, 0.00000000, 0.00000000, - -0.89781430, 0.00000000, 0.00000000, 0.00000000, 0.05033881, - 0.00000000, 0.00000000, 0.00000000, 0.10680554, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.25426593, 0.00000000, 0.00000000, - 0.00000000, -0.75160793, -0.00000000, -0.00000000, 0.00000000, - -0.04876803, -0.00000000, -0.00000000, 0.00000000, 0.02222757, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.25426593, 0.00000000, - 0.00000000, -0.00000000, -0.75160793, -0.00000000, 0.00000000, - -0.00000000, -0.04876803, -0.00000000, 0.00000000, 0.00000000, - 0.02222757, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25426593, - 0.00000000, -0.00000000, -0.00000000, -0.75160793, 0.00000000, - -0.00000000, -0.00000000, -0.04876803, 0.00000000, 0.00000000, - 0.00000000, 0.02222757, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.21277336, -0.89781430, 0.00000000, 0.00000000, 0.00000000, - 2.43447828, 0.00000000, 0.00000000, 0.00000000, -0.26179176, - 0.00000000, 0.00000000, 0.00000000, -0.29794509, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.75160793, -0.00000000, -0.00000000, - 0.00000000, 2.22387712, 0.00000000, 0.00000000, 0.00000000, - 0.09430299, 0.00000000, 0.00000000, 0.00000000, -0.04016069, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.75160793, -0.00000000, - 0.00000000, 0.00000000, 2.22387712, 0.00000000, 0.00000000, - 0.00000000, 0.09430299, 0.00000000, 0.00000000, -0.00000000, - -0.04016069, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.75160793, - 0.00000000, 0.00000000, 0.00000000, 2.22387712, 0.00000000, - 0.00000000, 0.00000000, 0.09430299, 0.00000000, -0.00000000, - -0.00000000, -0.04016069, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00584057, 0.05033881, 0.00000000, 0.00000000, 0.00000000, - -0.26179176, 0.00000000, 0.00000000, 0.00000000, 0.70188307, - 0.00000000, 0.00000000, 0.00000000, 0.56384587, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.04876803, -0.00000000, -0.00000000, - 0.00000000, 0.09430299, 0.00000000, 0.00000000, 0.00000000, - 0.00414162, 0.00000000, 0.00000000, 0.00000000, -0.00177611, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.04876803, -0.00000000, - 0.00000000, 0.00000000, 0.09430299, 0.00000000, 0.00000000, - 0.00000000, 0.00414162, 0.00000000, 0.00000000, -0.00000000, - -0.00177611, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04876803, - 0.00000000, 0.00000000, 0.00000000, 0.09430299, 0.00000000, - 0.00000000, 0.00000000, 0.00414162, 0.00000000, -0.00000000, - -0.00000000, -0.00177611, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.03463760, 0.10680554, 0.00000000, 0.00000000, 0.00000000, - -0.29794509, 0.00000000, 0.00000000, 0.00000000, 0.56384587, - 0.00000000, 0.00000000, 0.00000000, 0.45684678, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02222757, 0.00000000, 0.00000000, - 0.00000000, -0.04016069, -0.00000000, -0.00000000, 0.00000000, - -0.00177611, -0.00000000, -0.00000000, 0.00000000, 0.00076270, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02222757, 0.00000000, - 0.00000000, -0.00000000, -0.04016069, -0.00000000, 0.00000000, - -0.00000000, -0.00177611, -0.00000000, 0.00000000, 0.00000000, - 0.00076270, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02222757, - 0.00000000, -0.00000000, -0.00000000, -0.04016069, 0.00000000, - -0.00000000, -0.00000000, -0.00177611, 0.00000000, 0.00000000, - 0.00000000, 0.00076270, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.42563273, 0.00000000, 0.00000000, - -0.21281636, 0.00000000, -0.21281636, 0.43063912, 0.00000000, - 0.00000000, -0.21531956, 0.00000000, -0.21531956}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.27689819, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.29191736, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.27689819, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.29191736, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.21281636, 0.00000000, 0.00000000, - 0.42563273, 0.00000000, -0.21281636, -0.21531956, 0.00000000, - 0.00000000, 0.43063912, 0.00000000, -0.21531956}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.27689819, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.29191736, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.21281636, 0.00000000, 0.00000000, - -0.21281636, 0.00000000, 0.42563273, -0.21531956, 0.00000000, - 0.00000000, -0.21531956, 0.00000000, 0.43063912}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.43063912, 0.00000000, 0.00000000, - -0.21531956, 0.00000000, -0.21531956, 0.43570440, 0.00000000, - 0.00000000, -0.21785220, 0.00000000, -0.21785220}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.29191736, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.30711319, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.29191736, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.30711319, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.21531956, 0.00000000, 0.00000000, - 0.43063912, 0.00000000, -0.21531956, -0.21785220, 0.00000000, - 0.00000000, 0.43570440, 0.00000000, -0.21785220}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.29191736, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.30711319, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.21531956, 0.00000000, 0.00000000, - -0.21531956, 0.00000000, 0.43063912, -0.21785220, 0.00000000, - 0.00000000, -0.21785220, 0.00000000, 0.43570440}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(27): { - tensor_t atom_dm{ - {2.17612678, -0.66205172, 0.00000000, 0.00000000, 0.00000000, - 0.21523559, 0.00000000, 0.00000000, 0.00000000, -0.00646792, - 0.00000000, 0.00000000, 0.00000000, -0.03364099, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.66205172, 2.49401620, 0.00000000, 0.00000000, 0.00000000, - -0.90560802, 0.00000000, 0.00000000, 0.00000000, 0.05026728, - 0.00000000, 0.00000000, 0.00000000, 0.10336461, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.26087626, 0.00000000, 0.00000000, - 0.00000000, -0.76286390, -0.00000000, -0.00000000, 0.00000000, - -0.04636919, -0.00000000, -0.00000000, 0.00000000, 0.02072838, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.26087626, 0.00000000, - 0.00000000, -0.00000000, -0.76286390, -0.00000000, 0.00000000, - -0.00000000, -0.04636919, -0.00000000, 0.00000000, 0.00000000, - 0.02072838, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26087626, - 0.00000000, -0.00000000, -0.00000000, -0.76286390, 0.00000000, - -0.00000000, -0.00000000, -0.04636919, 0.00000000, 0.00000000, - 0.00000000, 0.02072838, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.21523559, -0.90560802, 0.00000000, 0.00000000, 0.00000000, - 2.43500717, 0.00000000, 0.00000000, 0.00000000, -0.26012365, - 0.00000000, 0.00000000, 0.00000000, -0.29204485, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.76286390, -0.00000000, -0.00000000, - 0.00000000, 2.23272231, 0.00000000, 0.00000000, 0.00000000, - 0.08946407, 0.00000000, 0.00000000, 0.00000000, -0.03750392, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.76286390, -0.00000000, - 0.00000000, 0.00000000, 2.23272231, 0.00000000, 0.00000000, - 0.00000000, 0.08946407, 0.00000000, 0.00000000, -0.00000000, - -0.03750392, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76286390, - 0.00000000, 0.00000000, 0.00000000, 2.23272231, 0.00000000, - 0.00000000, 0.00000000, 0.08946407, 0.00000000, -0.00000000, - -0.00000000, -0.03750392, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00646792, 0.05026728, 0.00000000, 0.00000000, 0.00000000, - -0.26012365, 0.00000000, 0.00000000, 0.00000000, 0.71133371, - 0.00000000, 0.00000000, 0.00000000, 0.56549043, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.04636919, -0.00000000, -0.00000000, - 0.00000000, 0.08946407, 0.00000000, 0.00000000, 0.00000000, - 0.00370961, 0.00000000, 0.00000000, 0.00000000, -0.00156529, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.04636919, -0.00000000, - 0.00000000, 0.00000000, 0.08946407, 0.00000000, 0.00000000, - 0.00000000, 0.00370961, 0.00000000, 0.00000000, -0.00000000, - -0.00156529, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04636919, - 0.00000000, 0.00000000, 0.00000000, 0.08946407, 0.00000000, - 0.00000000, 0.00000000, 0.00370961, 0.00000000, -0.00000000, - -0.00000000, -0.00156529, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.03364099, 0.10336461, 0.00000000, 0.00000000, 0.00000000, - -0.29204485, 0.00000000, 0.00000000, 0.00000000, 0.56549043, - 0.00000000, 0.00000000, 0.00000000, 0.45318011, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02072838, 0.00000000, 0.00000000, - 0.00000000, -0.03750392, -0.00000000, -0.00000000, 0.00000000, - -0.00156529, -0.00000000, -0.00000000, 0.00000000, 0.00066128, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02072838, 0.00000000, - 0.00000000, -0.00000000, -0.03750392, -0.00000000, 0.00000000, - -0.00000000, -0.00156529, -0.00000000, 0.00000000, 0.00000000, - 0.00066128, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02072838, - 0.00000000, -0.00000000, -0.00000000, -0.03750392, 0.00000000, - -0.00000000, -0.00000000, -0.00156529, 0.00000000, 0.00000000, - 0.00000000, 0.00066128, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.50436408, 0.00000000, 0.00000000, - -0.25218204, 0.00000000, -0.25218204, 0.50366680, 0.00000000, - 0.00000000, -0.25183340, 0.00000000, -0.25183340}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.51309225, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.51100041, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.51309225, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.51100041, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.25218204, 0.00000000, 0.00000000, - 0.50436408, 0.00000000, -0.25218204, -0.25183340, 0.00000000, - 0.00000000, 0.50366680, 0.00000000, -0.25183340}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.51309225, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.51100041, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.25218204, 0.00000000, 0.00000000, - -0.25218204, 0.00000000, 0.50436408, -0.25183340, 0.00000000, - 0.00000000, -0.25183340, 0.00000000, 0.50366680}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.50366680, 0.00000000, 0.00000000, - -0.25183340, 0.00000000, -0.25183340, 0.50297049, 0.00000000, - 0.00000000, -0.25148525, 0.00000000, -0.25148525}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.51100041, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.50891147, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.51100041, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.50891147, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.25183340, 0.00000000, 0.00000000, - 0.50366680, 0.00000000, -0.25183340, -0.25148525, 0.00000000, - 0.00000000, 0.50297049, 0.00000000, -0.25148525}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.51100041, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.50891147, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.25183340, 0.00000000, 0.00000000, - -0.25183340, 0.00000000, 0.50366680, -0.25148525, 0.00000000, - 0.00000000, -0.25148525, 0.00000000, 0.50297049}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(28): { - tensor_t atom_dm{ - {2.17792770, -0.66627997, 0.00000000, 0.00000000, 0.00000000, - 0.21718001, 0.00000000, 0.00000000, 0.00000000, -0.00544400, - 0.00000000, 0.00000000, 0.00000000, -0.03381072, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.66627997, 2.50056934, 0.00000000, 0.00000000, 0.00000000, - -0.91198875, 0.00000000, 0.00000000, 0.00000000, 0.04585485, - 0.00000000, 0.00000000, 0.00000000, 0.10432318, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.26631887, 0.00000000, 0.00000000, - 0.00000000, -0.77199740, -0.00000000, -0.00000000, 0.00000000, - -0.04557574, -0.00000000, -0.00000000, 0.00000000, 0.02053526, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.26631887, 0.00000000, - 0.00000000, -0.00000000, -0.77199740, -0.00000000, 0.00000000, - -0.00000000, -0.04557574, -0.00000000, 0.00000000, 0.00000000, - 0.02053526, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26631887, - 0.00000000, -0.00000000, -0.00000000, -0.77199740, 0.00000000, - -0.00000000, -0.00000000, -0.04557574, 0.00000000, 0.00000000, - 0.00000000, 0.02053526, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.21718001, -0.91198875, 0.00000000, 0.00000000, 0.00000000, - 2.43225931, 0.00000000, 0.00000000, 0.00000000, -0.24271087, - 0.00000000, 0.00000000, 0.00000000, -0.29282870, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.77199740, -0.00000000, -0.00000000, - 0.00000000, 2.23959740, 0.00000000, 0.00000000, 0.00000000, - 0.08824190, 0.00000000, 0.00000000, 0.00000000, -0.03749669, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.77199740, -0.00000000, - 0.00000000, 0.00000000, 2.23959740, 0.00000000, 0.00000000, - 0.00000000, 0.08824190, 0.00000000, 0.00000000, -0.00000000, - -0.03749669, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.77199740, - 0.00000000, 0.00000000, 0.00000000, 2.23959740, 0.00000000, - 0.00000000, 0.00000000, 0.08824190, 0.00000000, -0.00000000, - -0.00000000, -0.03749669, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00544400, 0.04585485, 0.00000000, 0.00000000, 0.00000000, - -0.24271087, 0.00000000, 0.00000000, 0.00000000, 0.68747532, - 0.00000000, 0.00000000, 0.00000000, 0.56625157, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.04557574, -0.00000000, -0.00000000, - 0.00000000, 0.08824190, 0.00000000, 0.00000000, 0.00000000, - 0.00359168, 0.00000000, 0.00000000, 0.00000000, -0.00153507, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.04557574, -0.00000000, - 0.00000000, 0.00000000, 0.08824190, 0.00000000, 0.00000000, - 0.00000000, 0.00359168, 0.00000000, 0.00000000, -0.00000000, - -0.00153507, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04557574, - 0.00000000, 0.00000000, 0.00000000, 0.08824190, 0.00000000, - 0.00000000, 0.00000000, 0.00359168, 0.00000000, -0.00000000, - -0.00000000, -0.00153507, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.03381072, 0.10432318, 0.00000000, 0.00000000, 0.00000000, - -0.29282870, 0.00000000, 0.00000000, 0.00000000, 0.56625157, - 0.00000000, 0.00000000, 0.00000000, 0.47060747, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02053526, 0.00000000, 0.00000000, - 0.00000000, -0.03749669, -0.00000000, -0.00000000, 0.00000000, - -0.00153507, -0.00000000, -0.00000000, 0.00000000, 0.00065675, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02053526, 0.00000000, - 0.00000000, -0.00000000, -0.03749669, -0.00000000, 0.00000000, - -0.00000000, -0.00153507, -0.00000000, 0.00000000, 0.00000000, - 0.00065675, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02053526, - 0.00000000, -0.00000000, -0.00000000, -0.03749669, 0.00000000, - -0.00000000, -0.00000000, -0.00153507, 0.00000000, 0.00000000, - 0.00000000, 0.00065675, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.58290298, 0.00000000, 0.00000000, - -0.29145149, 0.00000000, -0.29145149, 0.57667807, 0.00000000, - 0.00000000, -0.28833904, 0.00000000, -0.28833904}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.74870893, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.73003421, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.74870893, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.73003421, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.29145149, 0.00000000, 0.00000000, - 0.58290298, 0.00000000, -0.29145149, -0.28833904, 0.00000000, - 0.00000000, 0.57667807, 0.00000000, -0.28833904}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.74870893, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.73003421, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.29145149, 0.00000000, 0.00000000, - -0.29145149, 0.00000000, 0.58290298, -0.28833904, 0.00000000, - 0.00000000, -0.28833904, 0.00000000, 0.57667807}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.57667807, 0.00000000, 0.00000000, - -0.28833904, 0.00000000, -0.28833904, 0.57051964, 0.00000000, - 0.00000000, -0.28525982, 0.00000000, -0.28525982}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.73003421, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.71155893, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.73003421, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.71155893, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.28833904, 0.00000000, 0.00000000, - 0.57667807, 0.00000000, -0.28833904, -0.28525982, 0.00000000, - 0.00000000, 0.57051964, 0.00000000, -0.28525982}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.73003421, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.71155893, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.28833904, 0.00000000, 0.00000000, - -0.28833904, 0.00000000, 0.57667807, -0.28525982, 0.00000000, - 0.00000000, -0.28525982, 0.00000000, 0.57051964}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(29): { - tensor_t atom_dm{ - {2.18014182, -0.67256299, 0.00000000, 0.00000000, 0.00000000, - 0.22187300, 0.00000000, 0.00000000, 0.00000000, -0.04207976, - 0.00000000, 0.00000000, 0.00000000, -0.00268807, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.67256299, 2.51608318, 0.00000000, 0.00000000, 0.00000000, - -0.93318122, 0.00000000, 0.00000000, 0.00000000, 0.17851171, - 0.00000000, 0.00000000, 0.00000000, 0.00946021, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.27186321, 0.00000000, 0.00000000, - 0.00000000, -0.78205960, -0.00000000, -0.00000000, 0.00000000, - -0.03074690, -0.00000000, -0.00000000, 0.00000000, 0.00019804, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.27186321, 0.00000000, - 0.00000000, -0.00000000, -0.78205960, -0.00000000, 0.00000000, - -0.00000000, -0.03074690, -0.00000000, 0.00000000, 0.00000000, - 0.00019804, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27186321, - 0.00000000, -0.00000000, -0.00000000, -0.78205960, 0.00000000, - -0.00000000, -0.00000000, -0.03074690, 0.00000000, 0.00000000, - 0.00000000, 0.00019804, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.22187300, -0.93318122, 0.00000000, 0.00000000, 0.00000000, - 2.44722629, 0.00000000, 0.00000000, 0.00000000, -0.52461952, - 0.00000000, 0.00000000, 0.00000000, -0.02449018, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.78205960, -0.00000000, -0.00000000, - 0.00000000, 2.25089044, 0.00000000, 0.00000000, 0.00000000, - 0.06169226, 0.00000000, 0.00000000, 0.00000000, -0.00037334, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.78205960, -0.00000000, - 0.00000000, 0.00000000, 2.25089044, 0.00000000, 0.00000000, - 0.00000000, 0.06169226, 0.00000000, 0.00000000, -0.00000000, - -0.00037334, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.78205960, - 0.00000000, 0.00000000, 0.00000000, 2.25089044, 0.00000000, - 0.00000000, 0.00000000, 0.06169226, 0.00000000, -0.00000000, - -0.00000000, -0.00037334, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.04207976, 0.17851171, 0.00000000, 0.00000000, 0.00000000, - -0.52461952, 0.00000000, 0.00000000, 0.00000000, 2.09882188, - 0.00000000, 0.00000000, 0.00000000, 0.08556984, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.03074690, -0.00000000, -0.00000000, - 0.00000000, 0.06169226, 0.00000000, 0.00000000, 0.00000000, - 0.00173421, 0.00000000, 0.00000000, 0.00000000, -0.00001055, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.03074690, -0.00000000, - 0.00000000, 0.00000000, 0.06169226, 0.00000000, 0.00000000, - 0.00000000, 0.00173421, 0.00000000, 0.00000000, -0.00000000, - -0.00001055, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.03074690, - 0.00000000, 0.00000000, 0.00000000, 0.06169226, 0.00000000, - 0.00000000, 0.00000000, 0.00173421, 0.00000000, -0.00000000, - -0.00000000, -0.00001055, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00268807, 0.00946021, 0.00000000, 0.00000000, 0.00000000, - -0.02449018, 0.00000000, 0.00000000, 0.00000000, 0.08556984, - 0.00000000, 0.00000000, 0.00000000, 0.00349341, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00019804, 0.00000000, 0.00000000, - 0.00000000, -0.00037334, -0.00000000, -0.00000000, 0.00000000, - -0.00001055, -0.00000000, -0.00000000, 0.00000000, 0.00000006, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00019804, 0.00000000, - 0.00000000, -0.00000000, -0.00037334, -0.00000000, 0.00000000, - -0.00000000, -0.00001055, -0.00000000, 0.00000000, 0.00000000, - 0.00000006, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00019804, - 0.00000000, -0.00000000, -0.00000000, -0.00037334, 0.00000000, - -0.00000000, -0.00000000, -0.00001055, 0.00000000, 0.00000000, - 0.00000000, 0.00000006, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.65847264, 0.00000000, 0.00000000, - -0.32923632, 0.00000000, -0.32923632, 0.64975577, 0.00000000, - 0.00000000, -0.32487789, 0.00000000, -0.32487789}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.97541793, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.94926731, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.97541793, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.94926731, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.32923632, 0.00000000, 0.00000000, - 0.65847264, 0.00000000, -0.32923632, -0.32487789, 0.00000000, - 0.00000000, 0.64975577, 0.00000000, -0.32487789}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.97541793, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.94926731, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.32923632, 0.00000000, 0.00000000, - -0.32923632, 0.00000000, 0.65847264, -0.32487789, 0.00000000, - 0.00000000, -0.32487789, 0.00000000, 0.64975577}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.64975577, 0.00000000, 0.00000000, - -0.32487789, 0.00000000, -0.32487789, 0.64115429, 0.00000000, - 0.00000000, -0.32057715, 0.00000000, -0.32057715}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.94926731, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.92346288, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.94926731, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.92346288, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.32487789, 0.00000000, 0.00000000, - 0.64975577, 0.00000000, -0.32487789, -0.32057715, 0.00000000, - 0.00000000, 0.64115429, 0.00000000, -0.32057715}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.94926731, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.92346288, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.32487789, 0.00000000, 0.00000000, - -0.32487789, 0.00000000, 0.64975577, -0.32057715, 0.00000000, - 0.00000000, -0.32057715, 0.00000000, 0.64115429}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(30): { - tensor_t atom_dm{ - {2.18132078, -0.67416036, 0.00000000, 0.00000000, 0.00000000, - 0.22071332, 0.00000000, 0.00000000, 0.00000000, -0.00504231, - 0.00000000, 0.00000000, 0.00000000, -0.03296231, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.67416036, 2.51234571, 0.00000000, 0.00000000, 0.00000000, - -0.92321875, 0.00000000, 0.00000000, 0.00000000, 0.04189886, - 0.00000000, 0.00000000, 0.00000000, 0.10162367, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.27546833, 0.00000000, 0.00000000, - 0.00000000, -0.78740182, -0.00000000, -0.00000000, 0.00000000, - -0.04250919, -0.00000000, -0.00000000, 0.00000000, 0.01904781, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.27546833, 0.00000000, - 0.00000000, -0.00000000, -0.78740182, -0.00000000, 0.00000000, - -0.00000000, -0.04250919, -0.00000000, 0.00000000, 0.00000000, - 0.01904781, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27546833, - 0.00000000, -0.00000000, -0.00000000, -0.78740182, 0.00000000, - -0.00000000, -0.00000000, -0.04250919, 0.00000000, 0.00000000, - 0.00000000, 0.01904781, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.22071332, -0.92321875, 0.00000000, 0.00000000, 0.00000000, - 2.43004187, 0.00000000, 0.00000000, 0.00000000, -0.22622015, - 0.00000000, 0.00000000, 0.00000000, -0.28722185, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.78740182, -0.00000000, -0.00000000, - 0.00000000, 2.25217494, 0.00000000, 0.00000000, 0.00000000, - 0.08205424, 0.00000000, 0.00000000, 0.00000000, -0.03489158, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.78740182, -0.00000000, - 0.00000000, 0.00000000, 2.25217494, 0.00000000, 0.00000000, - 0.00000000, 0.08205424, 0.00000000, 0.00000000, -0.00000000, - -0.03489158, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.78740182, - 0.00000000, 0.00000000, 0.00000000, 2.25217494, 0.00000000, - 0.00000000, 0.00000000, 0.08205424, 0.00000000, -0.00000000, - -0.00000000, -0.03489158, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00504231, 0.04189886, 0.00000000, 0.00000000, 0.00000000, - -0.22622015, 0.00000000, 0.00000000, 0.00000000, 0.66776532, - 0.00000000, 0.00000000, 0.00000000, 0.56837030, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.04250919, -0.00000000, -0.00000000, - 0.00000000, 0.08205424, 0.00000000, 0.00000000, 0.00000000, - 0.00308502, 0.00000000, 0.00000000, 0.00000000, -0.00131854, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.04250919, -0.00000000, - 0.00000000, 0.00000000, 0.08205424, 0.00000000, 0.00000000, - 0.00000000, 0.00308502, 0.00000000, 0.00000000, -0.00000000, - -0.00131854, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04250919, - 0.00000000, 0.00000000, 0.00000000, 0.08205424, 0.00000000, - 0.00000000, 0.00000000, 0.00308502, 0.00000000, -0.00000000, - -0.00000000, -0.00131854, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.03296231, 0.10162367, 0.00000000, 0.00000000, 0.00000000, - -0.28722185, 0.00000000, 0.00000000, 0.00000000, 0.56837030, - 0.00000000, 0.00000000, 0.00000000, 0.48804882, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.01904781, 0.00000000, 0.00000000, - 0.00000000, -0.03489158, -0.00000000, -0.00000000, 0.00000000, - -0.00131854, -0.00000000, -0.00000000, 0.00000000, 0.00056401, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.01904781, 0.00000000, - 0.00000000, -0.00000000, -0.03489158, -0.00000000, 0.00000000, - -0.00000000, -0.00131854, -0.00000000, 0.00000000, 0.00000000, - 0.00056401, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01904781, - 0.00000000, -0.00000000, -0.00000000, -0.03489158, 0.00000000, - -0.00000000, -0.00000000, -0.00131854, 0.00000000, 0.00000000, - 0.00000000, 0.00056401, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.74076498, 0.00000000, 0.00000000, - -0.37038249, 0.00000000, -0.37038249, 0.72246530, 0.00000000, - 0.00000000, -0.36123265, 0.00000000, -0.36123265}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.22229495, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16739590, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22229495, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.16739590, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.37038249, 0.00000000, 0.00000000, - 0.74076498, 0.00000000, -0.37038249, -0.36123265, 0.00000000, - 0.00000000, 0.72246530, 0.00000000, -0.36123265}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.22229495, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.16739590, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.37038249, 0.00000000, 0.00000000, - -0.37038249, 0.00000000, 0.74076498, -0.36123265, 0.00000000, - 0.00000000, -0.36123265, 0.00000000, 0.72246530}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.72246530, 0.00000000, 0.00000000, - -0.36123265, 0.00000000, -0.36123265, 0.70461769, 0.00000000, - 0.00000000, -0.35230884, 0.00000000, -0.35230884}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.16739590, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.11385307, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16739590, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.11385307, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.36123265, 0.00000000, 0.00000000, - 0.72246530, 0.00000000, -0.36123265, -0.35230884, 0.00000000, - 0.00000000, 0.70461769, 0.00000000, -0.35230884}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.16739590, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.11385307, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.36123265, 0.00000000, 0.00000000, - -0.36123265, 0.00000000, 0.72246530, -0.35230884, 0.00000000, - 0.00000000, -0.35230884, 0.00000000, 0.70461769}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(31): { - tensor_t atom_dm{ - {2.18308896, -0.67927622, 0.00000000, 0.00000000, 0.00000000, - -0.22791326, 0.00000000, 0.00000000, 0.00000000, -0.00950797, - 0.00000000, 0.00000000, 0.00000000, -0.03775604, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.67927622, 2.52661747, 0.00000000, 0.00000000, 0.00000000, - 0.95164932, 0.00000000, 0.00000000, 0.00000000, 0.06450163, - 0.00000000, 0.00000000, 0.00000000, 0.11884289, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.28170351, 0.00000000, 0.00000000, - 0.00000000, -0.79679077, -0.00000000, -0.00000000, 0.00000000, - -0.03593347, -0.00000000, -0.00000000, 0.00000000, 0.03030596, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.28170351, 0.00000000, - 0.00000000, -0.00000000, -0.79679077, -0.00000000, 0.00000000, - -0.00000000, -0.03593347, -0.00000000, 0.00000000, 0.00000000, - 0.03030596, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28170351, - 0.00000000, -0.00000000, -0.00000000, -0.79679077, 0.00000000, - -0.00000000, -0.00000000, -0.03593347, 0.00000000, 0.00000000, - 0.00000000, 0.03030596, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.22791326, 0.95164932, 0.00000000, 0.00000000, 0.00000000, - 2.48514934, 0.00000000, 0.00000000, 0.00000000, 0.29107007, - 0.00000000, 0.00000000, 0.00000000, 0.32963464, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.79679077, -0.00000000, -0.00000000, - 0.00000000, 2.25797094, 0.00000000, 0.00000000, 0.00000000, - 0.04728549, 0.00000000, 0.00000000, 0.00000000, -0.06736196, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.79679077, -0.00000000, - 0.00000000, 0.00000000, 2.25797094, 0.00000000, 0.00000000, - 0.00000000, 0.04728549, 0.00000000, 0.00000000, -0.00000000, - -0.06736196, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.79679077, - 0.00000000, 0.00000000, 0.00000000, 2.25797094, 0.00000000, - 0.00000000, 0.00000000, 0.04728549, 0.00000000, -0.00000000, - -0.00000000, -0.06736196, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.00950797, 0.06450163, 0.00000000, 0.00000000, 0.00000000, - 0.29107007, 0.00000000, 0.00000000, 0.00000000, 0.70507328, - 0.00000000, 0.00000000, 0.00000000, 0.58725457, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.03593347, -0.00000000, -0.00000000, - 0.00000000, 0.04728549, 0.00000000, 0.00000000, 0.00000000, - 0.08460312, 0.00000000, 0.00000000, 0.00000000, 0.10103894, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.03593347, -0.00000000, - 0.00000000, 0.00000000, 0.04728549, 0.00000000, 0.00000000, - 0.00000000, 0.08460312, 0.00000000, 0.00000000, 0.00000000, - 0.10103894, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.03593347, - 0.00000000, 0.00000000, 0.00000000, 0.04728549, 0.00000000, - 0.00000000, 0.00000000, 0.08460312, 0.00000000, 0.00000000, - 0.00000000, 0.10103894, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.03775604, 0.11884289, 0.00000000, 0.00000000, 0.00000000, - 0.32963464, 0.00000000, 0.00000000, 0.00000000, 0.58725457, - 0.00000000, 0.00000000, 0.00000000, 0.49287006, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.03030596, 0.00000000, 0.00000000, - 0.00000000, -0.06736196, -0.00000000, -0.00000000, 0.00000000, - 0.10103894, 0.00000000, 0.00000000, 0.00000000, 0.12799402, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.03030596, 0.00000000, - 0.00000000, -0.00000000, -0.06736196, -0.00000000, 0.00000000, - 0.00000000, 0.10103894, 0.00000000, 0.00000000, 0.00000000, - 0.12799402, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03030596, - 0.00000000, -0.00000000, -0.00000000, -0.06736196, 0.00000000, - 0.00000000, 0.00000000, 0.10103894, 0.00000000, 0.00000000, - 0.00000000, 0.12799402, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(32): { - tensor_t atom_dm{ - {2.18495281, -0.68435198, 0.00000000, 0.00000000, 0.00000000, - 0.23545479, 0.00000000, 0.00000000, 0.00000000, -0.00532336, - 0.00000000, 0.00000000, 0.00000000, -0.04782504, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.68435198, 2.54021699, 0.00000000, 0.00000000, 0.00000000, - -0.97950366, 0.00000000, 0.00000000, 0.00000000, 0.05781449, - 0.00000000, 0.00000000, 0.00000000, 0.15334959, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.29170393, 0.00000000, 0.00000000, - 0.00000000, -0.81535337, -0.00000000, -0.00000000, 0.00000000, - -0.02510417, -0.00000000, -0.00000000, 0.00000000, 0.05052356, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.29170393, 0.00000000, - 0.00000000, -0.00000000, -0.81535337, -0.00000000, 0.00000000, - -0.00000000, -0.02510417, -0.00000000, 0.00000000, 0.00000000, - 0.05052356, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.29170393, - 0.00000000, -0.00000000, -0.00000000, -0.81535337, 0.00000000, - -0.00000000, -0.00000000, -0.02510417, 0.00000000, 0.00000000, - 0.00000000, 0.05052356, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.23545479, -0.97950366, 0.00000000, 0.00000000, 0.00000000, - 2.53357898, 0.00000000, 0.00000000, 0.00000000, -0.27116237, - 0.00000000, 0.00000000, 0.00000000, -0.41452280, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.81535337, -0.00000000, -0.00000000, - 0.00000000, 2.28596131, 0.00000000, 0.00000000, 0.00000000, - -0.00149501, -0.00000000, -0.00000000, 0.00000000, -0.12469943, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.81535337, -0.00000000, - 0.00000000, 0.00000000, 2.28596131, 0.00000000, 0.00000000, - -0.00000000, -0.00149501, -0.00000000, 0.00000000, -0.00000000, - -0.12469943, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.81535337, - 0.00000000, 0.00000000, 0.00000000, 2.28596131, 0.00000000, - -0.00000000, -0.00000000, -0.00149501, 0.00000000, -0.00000000, - -0.00000000, -0.12469943, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.00532336, 0.05781449, 0.00000000, 0.00000000, 0.00000000, - -0.27116237, 0.00000000, 0.00000000, 0.00000000, 0.53747091, - 0.00000000, 0.00000000, 0.00000000, 0.59131823, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.02510417, -0.00000000, -0.00000000, - 0.00000000, -0.00149501, -0.00000000, -0.00000000, 0.00000000, - 0.16660549, 0.00000000, 0.00000000, 0.00000000, 0.20332518, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.02510417, -0.00000000, - 0.00000000, -0.00000000, -0.00149501, -0.00000000, 0.00000000, - 0.00000000, 0.16660549, 0.00000000, 0.00000000, 0.00000000, - 0.20332518, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.02510417, - 0.00000000, -0.00000000, -0.00000000, -0.00149501, 0.00000000, - 0.00000000, 0.00000000, 0.16660549, 0.00000000, 0.00000000, - 0.00000000, 0.20332518, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.04782504, 0.15334959, 0.00000000, 0.00000000, 0.00000000, - -0.41452280, 0.00000000, 0.00000000, 0.00000000, 0.59131823, - 0.00000000, 0.00000000, 0.00000000, 0.65725241, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.05052356, 0.00000000, 0.00000000, - 0.00000000, -0.12469943, -0.00000000, -0.00000000, 0.00000000, - 0.20332518, 0.00000000, 0.00000000, 0.00000000, 0.25544018, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.05052356, 0.00000000, - 0.00000000, -0.00000000, -0.12469943, -0.00000000, 0.00000000, - 0.00000000, 0.20332518, 0.00000000, 0.00000000, 0.00000000, - 0.25544018, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.05052356, - 0.00000000, -0.00000000, -0.00000000, -0.12469943, 0.00000000, - 0.00000000, 0.00000000, 0.20332518, 0.00000000, 0.00000000, - 0.00000000, 0.25544018, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(33): { - tensor_t atom_dm{ - {2.18664674, -0.68883227, 0.00000000, 0.00000000, 0.00000000, - 0.24246446, 0.00000000, 0.00000000, 0.00000000, -0.00274971, - 0.00000000, 0.00000000, 0.00000000, -0.05601128, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.68883227, 2.55229998, 0.00000000, 0.00000000, 0.00000000, - -1.00583176, 0.00000000, 0.00000000, 0.00000000, 0.05621920, - 0.00000000, 0.00000000, 0.00000000, 0.18168377, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.30710928, 0.00000000, 0.00000000, - 0.00000000, -0.84533171, -0.00000000, -0.00000000, 0.00000000, - -0.00731033, -0.00000000, -0.00000000, 0.00000000, 0.07484095, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.30710928, 0.00000000, - 0.00000000, -0.00000000, -0.84533171, -0.00000000, 0.00000000, - -0.00000000, -0.00731033, -0.00000000, 0.00000000, 0.00000000, - 0.07484095, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30710928, - 0.00000000, -0.00000000, -0.00000000, -0.84533171, 0.00000000, - -0.00000000, -0.00000000, -0.00731033, 0.00000000, 0.00000000, - 0.00000000, 0.07484095, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.24246446, -1.00583176, 0.00000000, 0.00000000, 0.00000000, - 2.58021095, 0.00000000, 0.00000000, 0.00000000, -0.26685718, - 0.00000000, 0.00000000, 0.00000000, -0.47901932, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.84533171, -0.00000000, -0.00000000, - 0.00000000, 2.33668501, 0.00000000, 0.00000000, 0.00000000, - -0.06713191, -0.00000000, -0.00000000, 0.00000000, -0.19636196, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.84533171, -0.00000000, - 0.00000000, 0.00000000, 2.33668501, 0.00000000, 0.00000000, - -0.00000000, -0.06713191, -0.00000000, 0.00000000, -0.00000000, - -0.19636196, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.84533171, - 0.00000000, 0.00000000, 0.00000000, 2.33668501, 0.00000000, - -0.00000000, -0.00000000, -0.06713191, 0.00000000, -0.00000000, - -0.00000000, -0.19636196, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.00274971, 0.05621920, 0.00000000, 0.00000000, 0.00000000, - -0.26685718, 0.00000000, 0.00000000, 0.00000000, 0.43564443, - 0.00000000, 0.00000000, 0.00000000, 0.58355473, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00731033, -0.00000000, -0.00000000, - 0.00000000, -0.06713191, -0.00000000, -0.00000000, 0.00000000, - 0.24583773, 0.00000000, 0.00000000, 0.00000000, 0.30745906, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00731033, -0.00000000, - 0.00000000, -0.00000000, -0.06713191, -0.00000000, 0.00000000, - 0.00000000, 0.24583773, 0.00000000, 0.00000000, 0.00000000, - 0.30745906, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00731033, - 0.00000000, -0.00000000, -0.00000000, -0.06713191, 0.00000000, - 0.00000000, 0.00000000, 0.24583773, 0.00000000, 0.00000000, - 0.00000000, 0.30745906, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.05601128, 0.18168377, 0.00000000, 0.00000000, 0.00000000, - -0.47901932, 0.00000000, 0.00000000, 0.00000000, 0.58355473, - 0.00000000, 0.00000000, 0.00000000, 0.78963146, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.07484095, 0.00000000, 0.00000000, - 0.00000000, -0.19636196, -0.00000000, -0.00000000, 0.00000000, - 0.30745906, 0.00000000, 0.00000000, 0.00000000, 0.39089760, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.07484095, 0.00000000, - 0.00000000, -0.00000000, -0.19636196, -0.00000000, 0.00000000, - 0.00000000, 0.30745906, 0.00000000, 0.00000000, 0.00000000, - 0.39089760, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.07484095, - 0.00000000, -0.00000000, -0.00000000, -0.19636196, 0.00000000, - 0.00000000, 0.00000000, 0.30745906, 0.00000000, 0.00000000, - 0.00000000, 0.39089760, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(34): { - tensor_t atom_dm{ - {2.18857563, -0.69455846, 0.00000000, 0.00000000, 0.00000000, - 0.25028689, 0.00000000, 0.00000000, 0.00000000, -0.00419154, - 0.00000000, 0.00000000, 0.00000000, -0.06009031, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.69455846, 2.56974118, 0.00000000, 0.00000000, 0.00000000, - -1.03660194, 0.00000000, 0.00000000, 0.00000000, 0.06654632, - 0.00000000, 0.00000000, 0.00000000, 0.19575576, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.31781659, 0.00000000, 0.00000000, - 0.00000000, -0.87100569, -0.00000000, -0.00000000, 0.00000000, - 0.01922278, 0.00000000, 0.00000000, 0.00000000, 0.09955850, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.31781659, 0.00000000, - 0.00000000, -0.00000000, -0.87100569, -0.00000000, 0.00000000, - 0.00000000, 0.01922278, 0.00000000, 0.00000000, 0.00000000, - 0.09955850, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31781659, - 0.00000000, -0.00000000, -0.00000000, -0.87100569, 0.00000000, - 0.00000000, 0.00000000, 0.01922278, 0.00000000, 0.00000000, - 0.00000000, 0.09955850, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.25028689, -1.03660194, 0.00000000, 0.00000000, 0.00000000, - 2.62587949, 0.00000000, 0.00000000, 0.00000000, -0.29041949, - 0.00000000, 0.00000000, 0.00000000, -0.51297830, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.87100569, -0.00000000, -0.00000000, - 0.00000000, 2.40039436, 0.00000000, 0.00000000, 0.00000000, - -0.15813752, -0.00000000, -0.00000000, 0.00000000, -0.27293084, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.87100569, -0.00000000, - 0.00000000, 0.00000000, 2.40039436, 0.00000000, 0.00000000, - -0.00000000, -0.15813752, -0.00000000, 0.00000000, -0.00000000, - -0.27293084, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.87100569, - 0.00000000, 0.00000000, 0.00000000, 2.40039436, 0.00000000, - -0.00000000, -0.00000000, -0.15813752, 0.00000000, -0.00000000, - -0.00000000, -0.27293084, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.00419154, 0.06654632, 0.00000000, 0.00000000, 0.00000000, - -0.29041949, 0.00000000, 0.00000000, 0.00000000, 0.42917513, - 0.00000000, 0.00000000, 0.00000000, 0.58929014, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.01922278, 0.00000000, 0.00000000, - 0.00000000, -0.15813752, -0.00000000, -0.00000000, 0.00000000, - 0.36020026, 0.00000000, 0.00000000, 0.00000000, 0.42233000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.01922278, 0.00000000, - 0.00000000, -0.00000000, -0.15813752, -0.00000000, 0.00000000, - 0.00000000, 0.36020026, 0.00000000, 0.00000000, 0.00000000, - 0.42233000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01922278, - 0.00000000, -0.00000000, -0.00000000, -0.15813752, 0.00000000, - 0.00000000, 0.00000000, 0.36020026, 0.00000000, 0.00000000, - 0.00000000, 0.42233000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.06009031, 0.19575576, 0.00000000, 0.00000000, 0.00000000, - -0.51297830, 0.00000000, 0.00000000, 0.00000000, 0.58929014, - 0.00000000, 0.00000000, 0.00000000, 0.81641749, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.09955850, 0.00000000, 0.00000000, - 0.00000000, -0.27293084, -0.00000000, -0.00000000, 0.00000000, - 0.42233000, 0.00000000, 0.00000000, 0.00000000, 0.49945944, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.09955850, 0.00000000, - 0.00000000, -0.00000000, -0.27293084, -0.00000000, 0.00000000, - 0.00000000, 0.42233000, 0.00000000, 0.00000000, 0.00000000, - 0.49945944, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09955850, - 0.00000000, -0.00000000, -0.00000000, -0.27293084, 0.00000000, - 0.00000000, 0.00000000, 0.42233000, 0.00000000, 0.00000000, - 0.00000000, 0.49945944, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(35): { - tensor_t atom_dm{ - {2.19030594, -0.69946481, 0.00000000, 0.00000000, 0.00000000, - 0.25732800, 0.00000000, 0.00000000, 0.00000000, -0.00349411, - 0.00000000, 0.00000000, 0.00000000, -0.06533019, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.69946481, 2.58500419, 0.00000000, 0.00000000, 0.00000000, - -1.06429498, 0.00000000, 0.00000000, 0.00000000, 0.07145442, - 0.00000000, 0.00000000, 0.00000000, 0.21656753, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.31893815, 0.00000000, 0.00000000, - 0.00000000, -0.88276553, -0.00000000, -0.00000000, 0.00000000, - 0.03751843, 0.00000000, 0.00000000, 0.00000000, 0.13331694, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.31893815, 0.00000000, - 0.00000000, -0.00000000, -0.88276553, -0.00000000, 0.00000000, - 0.00000000, 0.03751843, 0.00000000, 0.00000000, 0.00000000, - 0.13331694, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31893815, - 0.00000000, -0.00000000, -0.00000000, -0.88276553, 0.00000000, - 0.00000000, 0.00000000, 0.03751843, 0.00000000, 0.00000000, - 0.00000000, 0.13331694, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.25732800, -1.06429498, 0.00000000, 0.00000000, 0.00000000, - 2.65932407, 0.00000000, 0.00000000, 0.00000000, -0.29172452, - 0.00000000, 0.00000000, 0.00000000, -0.54617630, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.88276553, -0.00000000, -0.00000000, - 0.00000000, 2.46270163, 0.00000000, 0.00000000, 0.00000000, - -0.24704410, -0.00000000, -0.00000000, 0.00000000, -0.36445491, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.88276553, -0.00000000, - 0.00000000, 0.00000000, 2.46270163, 0.00000000, 0.00000000, - -0.00000000, -0.24704410, -0.00000000, 0.00000000, -0.00000000, - -0.36445491, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.88276553, - 0.00000000, 0.00000000, 0.00000000, 2.46270163, 0.00000000, - -0.00000000, -0.00000000, -0.24704410, 0.00000000, -0.00000000, - -0.00000000, -0.36445491, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.00349411, 0.07145442, 0.00000000, 0.00000000, 0.00000000, - -0.29172452, 0.00000000, 0.00000000, 0.00000000, 0.39448256, - 0.00000000, 0.00000000, 0.00000000, 0.58566118, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.03751843, 0.00000000, 0.00000000, - 0.00000000, -0.24704410, -0.00000000, -0.00000000, 0.00000000, - 0.46612390, 0.00000000, 0.00000000, 0.00000000, 0.53614236, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.03751843, 0.00000000, - 0.00000000, -0.00000000, -0.24704410, -0.00000000, 0.00000000, - 0.00000000, 0.46612390, 0.00000000, 0.00000000, 0.00000000, - 0.53614236, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03751843, - 0.00000000, -0.00000000, -0.00000000, -0.24704410, 0.00000000, - 0.00000000, 0.00000000, 0.46612390, 0.00000000, 0.00000000, - 0.00000000, 0.53614236, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.06533019, 0.21656753, 0.00000000, 0.00000000, 0.00000000, - -0.54617630, 0.00000000, 0.00000000, 0.00000000, 0.58566118, - 0.00000000, 0.00000000, 0.00000000, 0.87708089, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.13331694, 0.00000000, 0.00000000, - 0.00000000, -0.36445491, -0.00000000, -0.00000000, 0.00000000, - 0.53614236, 0.00000000, 0.00000000, 0.00000000, 0.62127403, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.13331694, 0.00000000, - 0.00000000, -0.00000000, -0.36445491, -0.00000000, 0.00000000, - 0.00000000, 0.53614236, 0.00000000, 0.00000000, 0.00000000, - 0.62127403, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13331694, - 0.00000000, -0.00000000, -0.00000000, -0.36445491, 0.00000000, - 0.00000000, 0.00000000, 0.53614236, 0.00000000, 0.00000000, - 0.00000000, 0.62127403, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(36): { - tensor_t atom_dm{ - {2.19216964, -0.70458143, 0.00000000, 0.00000000, 0.00000000, - 0.26413188, 0.00000000, 0.00000000, 0.00000000, -0.00369054, - 0.00000000, 0.00000000, 0.00000000, -0.06966294, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.70458143, 2.59966776, 0.00000000, 0.00000000, 0.00000000, - -1.09058035, 0.00000000, 0.00000000, 0.00000000, 0.07708276, - 0.00000000, 0.00000000, 0.00000000, 0.23210941, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.34970738, 0.00000000, 0.00000000, - 0.00000000, -0.94424441, -0.00000000, -0.00000000, 0.00000000, - 0.07891610, 0.00000000, 0.00000000, 0.00000000, 0.16121712, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.34970738, 0.00000000, - 0.00000000, -0.00000000, -0.94424441, -0.00000000, 0.00000000, - 0.00000000, 0.07891610, 0.00000000, 0.00000000, 0.00000000, - 0.16121712, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34970738, - 0.00000000, -0.00000000, -0.00000000, -0.94424441, 0.00000000, - 0.00000000, 0.00000000, 0.07891610, 0.00000000, 0.00000000, - 0.00000000, 0.16121712, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.26413188, -1.09058035, 0.00000000, 0.00000000, 0.00000000, - 2.69693973, 0.00000000, 0.00000000, 0.00000000, -0.30293476, - 0.00000000, 0.00000000, 0.00000000, -0.57909065, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.94424441, -0.00000000, -0.00000000, - 0.00000000, 2.57081428, 0.00000000, 0.00000000, 0.00000000, - -0.35684153, -0.00000000, -0.00000000, 0.00000000, -0.46080512, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.94424441, -0.00000000, - 0.00000000, 0.00000000, 2.57081428, 0.00000000, 0.00000000, - -0.00000000, -0.35684153, -0.00000000, 0.00000000, -0.00000000, - -0.46080512, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.94424441, - 0.00000000, 0.00000000, 0.00000000, 2.57081428, 0.00000000, - -0.00000000, -0.00000000, -0.35684153, 0.00000000, -0.00000000, - -0.00000000, -0.46080512, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.00369054, 0.07708276, 0.00000000, 0.00000000, 0.00000000, - -0.30293476, 0.00000000, 0.00000000, 0.00000000, 0.37093190, - 0.00000000, 0.00000000, 0.00000000, 0.58420545, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.07891610, 0.00000000, 0.00000000, - 0.00000000, -0.35684153, -0.00000000, -0.00000000, 0.00000000, - 0.57932867, 0.00000000, 0.00000000, 0.00000000, 0.65370873, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.07891610, 0.00000000, - 0.00000000, -0.00000000, -0.35684153, -0.00000000, 0.00000000, - 0.00000000, 0.57932867, 0.00000000, 0.00000000, 0.00000000, - 0.65370873, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.07891610, - 0.00000000, -0.00000000, -0.00000000, -0.35684153, 0.00000000, - 0.00000000, 0.00000000, 0.57932867, 0.00000000, 0.00000000, - 0.00000000, 0.65370873, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.06966294, 0.23210941, 0.00000000, 0.00000000, 0.00000000, - -0.57909065, 0.00000000, 0.00000000, 0.00000000, 0.58420545, - 0.00000000, 0.00000000, 0.00000000, 0.92707885, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.16121712, 0.00000000, 0.00000000, - 0.00000000, -0.46080512, -0.00000000, -0.00000000, 0.00000000, - 0.65370873, 0.00000000, 0.00000000, 0.00000000, 0.74032891, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.16121712, 0.00000000, - 0.00000000, -0.00000000, -0.46080512, -0.00000000, 0.00000000, - 0.00000000, 0.65370873, 0.00000000, 0.00000000, 0.00000000, - 0.74032891, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.16121712, - 0.00000000, -0.00000000, -0.00000000, -0.46080512, 0.00000000, - 0.00000000, 0.00000000, 0.65370873, 0.00000000, 0.00000000, - 0.00000000, 0.74032891, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(37): { - tensor_t atom_dm{ - {2.19507851, -0.71578436, 0.00000000, 0.00000000, 0.00000000, - 0.27018296, 0.00000000, 0.00000000, 0.00000000, -0.07820083, - 0.00000000, 0.00000000, 0.00000000, -0.00161186, 0.00000000, - 0.00000000, 0.00000000, 0.00750144, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.71578436, 2.63422766, 0.00000000, 0.00000000, 0.00000000, - -1.12748328, 0.00000000, 0.00000000, 0.00000000, 0.34487092, - 0.00000000, 0.00000000, 0.00000000, -0.01088044, 0.00000000, - 0.00000000, 0.00000000, -0.02354446, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.36991160, 0.00000000, 0.00000000, - 0.00000000, -0.99012054, -0.00000000, -0.00000000, 0.00000000, - 0.25075305, 0.00000000, 0.00000000, 0.00000000, 0.02769167, - 0.00000000, 0.00000000, 0.00000000, -0.01369059, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.36991160, 0.00000000, - 0.00000000, -0.00000000, -0.99012054, -0.00000000, 0.00000000, - 0.00000000, 0.25075305, 0.00000000, 0.00000000, 0.00000000, - 0.02769167, 0.00000000, 0.00000000, -0.00000000, -0.01369059, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.36991160, - 0.00000000, -0.00000000, -0.00000000, -0.99012054, 0.00000000, - 0.00000000, 0.00000000, 0.25075305, 0.00000000, 0.00000000, - 0.00000000, 0.02769167, 0.00000000, -0.00000000, -0.00000000, - -0.01369059, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.27018296, -1.12748328, 0.00000000, 0.00000000, 0.00000000, - 2.73141965, 0.00000000, 0.00000000, 0.00000000, -0.90765498, - 0.00000000, 0.00000000, 0.00000000, 0.03383397, 0.00000000, - 0.00000000, 0.00000000, 0.04365892, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.99012054, -0.00000000, -0.00000000, - 0.00000000, 2.66520736, 0.00000000, 0.00000000, 0.00000000, - -0.84762446, -0.00000000, -0.00000000, 0.00000000, -0.06487788, - -0.00000000, -0.00000000, 0.00000000, 0.03012524, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.99012054, -0.00000000, - 0.00000000, 0.00000000, 2.66520736, 0.00000000, 0.00000000, - -0.00000000, -0.84762446, -0.00000000, 0.00000000, -0.00000000, - -0.06487788, -0.00000000, 0.00000000, 0.00000000, 0.03012524, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.99012054, - 0.00000000, 0.00000000, 0.00000000, 2.66520736, 0.00000000, - -0.00000000, -0.00000000, -0.84762446, 0.00000000, -0.00000000, - -0.00000000, -0.06487788, 0.00000000, 0.00000000, 0.00000000, - 0.03012524, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.07820083, 0.34487092, 0.00000000, 0.00000000, 0.00000000, - -0.90765498, 0.00000000, 0.00000000, 0.00000000, 2.38219853, - 0.00000000, 0.00000000, 0.00000000, -0.18811562, 0.00000000, - 0.00000000, 0.00000000, -0.13962179, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.25075305, 0.00000000, 0.00000000, - 0.00000000, -0.84762446, -0.00000000, -0.00000000, 0.00000000, - 2.22209592, 0.00000000, 0.00000000, 0.00000000, 0.13639975, - 0.00000000, 0.00000000, 0.00000000, -0.06066448, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.25075305, 0.00000000, - 0.00000000, -0.00000000, -0.84762446, -0.00000000, 0.00000000, - 0.00000000, 2.22209592, 0.00000000, 0.00000000, 0.00000000, - 0.13639975, 0.00000000, 0.00000000, -0.00000000, -0.06066448, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25075305, - 0.00000000, -0.00000000, -0.00000000, -0.84762446, 0.00000000, - 0.00000000, 0.00000000, 2.22209592, 0.00000000, 0.00000000, - 0.00000000, 0.13639975, 0.00000000, -0.00000000, -0.00000000, - -0.06066448, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.00161186, -0.01088044, 0.00000000, 0.00000000, 0.00000000, - 0.03383397, 0.00000000, 0.00000000, 0.00000000, -0.18811562, - 0.00000000, 0.00000000, 0.00000000, 0.37638290, 0.00000000, - 0.00000000, 0.00000000, 0.27854682, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02769167, 0.00000000, 0.00000000, - 0.00000000, -0.06487788, -0.00000000, -0.00000000, 0.00000000, - 0.13639975, 0.00000000, 0.00000000, 0.00000000, 0.00847049, - 0.00000000, 0.00000000, 0.00000000, -0.00377755, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02769167, 0.00000000, - 0.00000000, -0.00000000, -0.06487788, -0.00000000, 0.00000000, - 0.00000000, 0.13639975, 0.00000000, 0.00000000, 0.00000000, - 0.00847049, 0.00000000, 0.00000000, -0.00000000, -0.00377755, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02769167, - 0.00000000, -0.00000000, -0.00000000, -0.06487788, 0.00000000, - 0.00000000, 0.00000000, 0.13639975, 0.00000000, 0.00000000, - 0.00000000, 0.00847049, 0.00000000, -0.00000000, -0.00000000, - -0.00377755, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00750144, -0.02354446, 0.00000000, 0.00000000, 0.00000000, - 0.04365892, 0.00000000, 0.00000000, 0.00000000, -0.13962179, - 0.00000000, 0.00000000, 0.00000000, 0.27854682, 0.00000000, - 0.00000000, 0.00000000, 0.20632363, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.01369059, -0.00000000, -0.00000000, - 0.00000000, 0.03012524, 0.00000000, 0.00000000, 0.00000000, - -0.06066448, -0.00000000, -0.00000000, 0.00000000, -0.00377755, - -0.00000000, -0.00000000, 0.00000000, 0.00168573, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.01369059, -0.00000000, - 0.00000000, 0.00000000, 0.03012524, 0.00000000, 0.00000000, - -0.00000000, -0.06066448, -0.00000000, 0.00000000, -0.00000000, - -0.00377755, -0.00000000, 0.00000000, 0.00000000, 0.00168573, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01369059, - 0.00000000, 0.00000000, 0.00000000, 0.03012524, 0.00000000, - -0.00000000, -0.00000000, -0.06066448, 0.00000000, -0.00000000, - -0.00000000, -0.00377755, 0.00000000, 0.00000000, 0.00000000, - 0.00168573, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, - 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, - 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(38): { - tensor_t atom_dm{ - {2.19655286, -0.72113643, 0.00000000, 0.00000000, 0.00000000, - 0.27954008, 0.00000000, 0.00000000, 0.00000000, -0.08998765, - 0.00000000, 0.00000000, 0.00000000, 0.00622390, 0.00000000, - 0.00000000, 0.00000000, 0.01541466, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.72113643, 2.65375885, 0.00000000, 0.00000000, 0.00000000, - -1.16679865, 0.00000000, 0.00000000, 0.00000000, 0.39293632, - 0.00000000, 0.00000000, 0.00000000, -0.05073792, 0.00000000, - 0.00000000, 0.00000000, -0.04695767, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.38450283, 0.00000000, 0.00000000, - 0.00000000, -1.02281058, -0.00000000, -0.00000000, 0.00000000, - 0.27864284, 0.00000000, 0.00000000, 0.00000000, 0.02967699, - 0.00000000, 0.00000000, 0.00000000, -0.01436785, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.38450283, 0.00000000, - 0.00000000, -0.00000000, -1.02281058, -0.00000000, 0.00000000, - 0.00000000, 0.27864284, 0.00000000, 0.00000000, 0.00000000, - 0.02967699, 0.00000000, 0.00000000, -0.00000000, -0.01436785, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.38450283, - 0.00000000, -0.00000000, -0.00000000, -1.02281058, 0.00000000, - 0.00000000, 0.00000000, 0.27864284, 0.00000000, 0.00000000, - 0.00000000, 0.02967699, 0.00000000, -0.00000000, -0.00000000, - -0.01436785, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.27954008, -1.16679865, 0.00000000, 0.00000000, 0.00000000, - 2.81206966, 0.00000000, 0.00000000, 0.00000000, -1.04069008, - 0.00000000, 0.00000000, 0.00000000, 0.14478323, 0.00000000, - 0.00000000, 0.00000000, 0.09979633, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.02281058, -0.00000000, -0.00000000, - 0.00000000, 2.73970371, 0.00000000, 0.00000000, 0.00000000, - -0.94069544, -0.00000000, -0.00000000, 0.00000000, -0.06514686, - -0.00000000, -0.00000000, 0.00000000, 0.02857399, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.02281058, -0.00000000, - 0.00000000, 0.00000000, 2.73970371, 0.00000000, 0.00000000, - -0.00000000, -0.94069544, -0.00000000, 0.00000000, -0.00000000, - -0.06514686, -0.00000000, 0.00000000, 0.00000000, 0.02857399, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.02281058, - 0.00000000, 0.00000000, 0.00000000, 2.73970371, 0.00000000, - -0.00000000, -0.00000000, -0.94069544, 0.00000000, -0.00000000, - -0.00000000, -0.06514686, 0.00000000, 0.00000000, 0.00000000, - 0.02857399, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.08998765, 0.39293632, 0.00000000, 0.00000000, 0.00000000, - -1.04069008, 0.00000000, 0.00000000, 0.00000000, 2.58414890, - 0.00000000, 0.00000000, 0.00000000, -0.49564810, 0.00000000, - 0.00000000, 0.00000000, -0.27074313, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.27864284, 0.00000000, 0.00000000, - 0.00000000, -0.94069544, -0.00000000, -0.00000000, 0.00000000, - 2.27486917, 0.00000000, 0.00000000, 0.00000000, 0.12701197, - 0.00000000, 0.00000000, 0.00000000, -0.05264574, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.27864284, 0.00000000, - 0.00000000, -0.00000000, -0.94069544, -0.00000000, 0.00000000, - 0.00000000, 2.27486917, 0.00000000, 0.00000000, 0.00000000, - 0.12701197, 0.00000000, 0.00000000, -0.00000000, -0.05264574, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.27864284, - 0.00000000, -0.00000000, -0.00000000, -0.94069544, 0.00000000, - 0.00000000, 0.00000000, 2.27486917, 0.00000000, 0.00000000, - 0.00000000, 0.12701197, 0.00000000, -0.00000000, -0.00000000, - -0.05264574, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00622390, -0.05073792, 0.00000000, 0.00000000, 0.00000000, - 0.14478323, 0.00000000, 0.00000000, 0.00000000, -0.49564810, - 0.00000000, 0.00000000, 0.00000000, 0.94380869, 0.00000000, - 0.00000000, 0.00000000, 0.53546690, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02967699, 0.00000000, 0.00000000, - 0.00000000, -0.06514686, -0.00000000, -0.00000000, 0.00000000, - 0.12701197, 0.00000000, 0.00000000, 0.00000000, 0.00720196, - 0.00000000, 0.00000000, 0.00000000, -0.00300036, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02967699, 0.00000000, - 0.00000000, -0.00000000, -0.06514686, -0.00000000, 0.00000000, - 0.00000000, 0.12701197, 0.00000000, 0.00000000, 0.00000000, - 0.00720196, 0.00000000, 0.00000000, -0.00000000, -0.00300036, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02967699, - 0.00000000, -0.00000000, -0.00000000, -0.06514686, 0.00000000, - 0.00000000, 0.00000000, 0.12701197, 0.00000000, 0.00000000, - 0.00000000, 0.00720196, 0.00000000, -0.00000000, -0.00000000, - -0.00300036, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.01541466, -0.04695767, 0.00000000, 0.00000000, 0.00000000, - 0.09979633, 0.00000000, 0.00000000, 0.00000000, -0.27074313, - 0.00000000, 0.00000000, 0.00000000, 0.53546690, 0.00000000, - 0.00000000, 0.00000000, 0.30412157, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.01436785, -0.00000000, -0.00000000, - 0.00000000, 0.02857399, 0.00000000, 0.00000000, 0.00000000, - -0.05264574, -0.00000000, -0.00000000, 0.00000000, -0.00300036, - -0.00000000, -0.00000000, 0.00000000, 0.00125204, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.01436785, -0.00000000, - 0.00000000, 0.00000000, 0.02857399, 0.00000000, 0.00000000, - -0.00000000, -0.05264574, -0.00000000, 0.00000000, -0.00000000, - -0.00300036, -0.00000000, 0.00000000, 0.00000000, 0.00125204, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01436785, - 0.00000000, 0.00000000, 0.00000000, 0.02857399, 0.00000000, - -0.00000000, -0.00000000, -0.05264574, 0.00000000, -0.00000000, - -0.00000000, -0.00300036, 0.00000000, 0.00000000, 0.00000000, - 0.00125204, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, - 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, - 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(39): { - tensor_t atom_dm{ - {2.19667100, -0.72278715, 0.00000000, 0.00000000, 0.00000000, - 0.27935239, 0.00000000, 0.00000000, 0.00000000, -0.08777422, - 0.00000000, 0.00000000, 0.00000000, 0.00417513, 0.00000000, - 0.00000000, 0.00000000, 0.01747669, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.72278715, 2.66590364, 0.00000000, 0.00000000, 0.00000000, - -1.18285139, 0.00000000, 0.00000000, 0.00000000, 0.38869220, - 0.00000000, 0.00000000, 0.00000000, -0.03931027, 0.00000000, - 0.00000000, 0.00000000, -0.05438538, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.40093808, 0.00000000, 0.00000000, - 0.00000000, -1.06152948, -0.00000000, -0.00000000, 0.00000000, - 0.31621337, 0.00000000, 0.00000000, 0.00000000, 0.02663294, - 0.00000000, 0.00000000, 0.00000000, -0.01143922, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.40093808, 0.00000000, - 0.00000000, -0.00000000, -1.06152948, -0.00000000, 0.00000000, - 0.00000000, 0.31621337, 0.00000000, 0.00000000, 0.00000000, - 0.02663294, 0.00000000, 0.00000000, -0.00000000, -0.01143922, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40093808, - 0.00000000, -0.00000000, -0.00000000, -1.06152948, 0.00000000, - 0.00000000, 0.00000000, 0.31621337, 0.00000000, 0.00000000, - 0.00000000, 0.02663294, 0.00000000, -0.00000000, -0.00000000, - -0.01143922, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.27935239, -1.18285139, 0.00000000, 0.00000000, 0.00000000, - 2.82263995, 0.00000000, 0.00000000, 0.00000000, -1.03616957, - 0.00000000, 0.00000000, 0.00000000, 0.13285210, 0.00000000, - 0.00000000, 0.00000000, 0.12871967, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.06152948, -0.00000000, -0.00000000, - 0.00000000, 2.83269853, 0.00000000, 0.00000000, 0.00000000, - -1.05394333, -0.00000000, -0.00000000, 0.00000000, -0.05836381, - -0.00000000, -0.00000000, 0.00000000, 0.02190633, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.06152948, -0.00000000, - 0.00000000, 0.00000000, 2.83269853, 0.00000000, 0.00000000, - -0.00000000, -1.05394333, -0.00000000, 0.00000000, -0.00000000, - -0.05836381, -0.00000000, 0.00000000, 0.00000000, 0.02190633, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.06152948, - 0.00000000, 0.00000000, 0.00000000, 2.83269853, 0.00000000, - -0.00000000, -0.00000000, -1.05394333, 0.00000000, -0.00000000, - -0.00000000, -0.05836381, 0.00000000, 0.00000000, 0.00000000, - 0.02190633, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.08777422, 0.38869220, 0.00000000, 0.00000000, 0.00000000, - -1.03616957, 0.00000000, 0.00000000, 0.00000000, 2.53731556, - 0.00000000, 0.00000000, 0.00000000, -0.42109468, 0.00000000, - 0.00000000, 0.00000000, -0.27327023, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.13068886, 0.00000000, 0.00000000, - 0.00000000, 0.00733988, 0.00000000, -0.00000000, -0.00000000, - -0.00283574, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.01747669, -0.05438538, 0.00000000, 0.00000000, 0.00000000, - 0.12871967, 0.00000000, 0.00000000, 0.00000000, -0.27327023, - 0.00000000, 0.00000000, 0.00000000, 0.54782278, 0.00000000, - 0.00000000, 0.00000000, 0.34804451, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.01143922, -0.00000000, -0.00000000, - 0.00000000, 0.02190633, 0.00000000, 0.00000000, 0.00000000, - -0.05037459, -0.00000000, -0.00000000, 0.00000000, -0.00283574, - 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0.00109671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.91749693, 0.00000000, 0.00000000, -0.95874847, - 0.00000000, -0.95874847, 0.12211606, 0.00000000, 0.00000000, - -0.06105803, 0.00000000, -0.06105803, -0.05898709, -0.00000000, - -0.00000000, 0.02949355, -0.00000000, 0.02949355}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 5.75249079, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.36634819, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.17696128, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 5.75249079, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36634819, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.17696128, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.95874847, 0.00000000, 0.00000000, 1.91749693, - 0.00000000, -0.95874847, -0.06105803, 0.00000000, 0.00000000, - 0.12211606, 0.00000000, -0.06105803, 0.02949355, -0.00000000, - -0.00000000, -0.05898709, -0.00000000, 0.02949355}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 5.75249079, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.36634819, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.17696128, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.95874847, 0.00000000, 0.00000000, -0.95874847, - 0.00000000, 1.91749693, -0.06105803, 0.00000000, 0.00000000, - -0.06105803, 0.00000000, 0.12211606, 0.02949355, -0.00000000, - 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{0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.36634819, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.18699661, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.19058980, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.06105803, 0.00000000, 0.00000000, 0.12211606, - 0.00000000, -0.06105803, -0.03116610, 0.00000000, 0.00000000, - 0.06233220, 0.00000000, -0.03116610, -0.03176497, 0.00000000, - 0.00000000, 0.06352993, 0.00000000, -0.03176497}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.17696128, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.19058980, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.25441047, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.02949355, -0.00000000, -0.00000000, -0.05898709, - -0.00000000, 0.02949355, -0.03176497, 0.00000000, 0.00000000, - 0.06352993, 0.00000000, -0.03176497, -0.04240174, 0.00000000, - 0.00000000, 0.08480349, 0.00000000, -0.04240174}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.17696128, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.19058980, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.25441047, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.02949355, -0.00000000, -0.00000000, 0.02949355, - -0.00000000, -0.05898709, -0.03176497, 0.00000000, 0.00000000, - -0.03176497, 0.00000000, 0.06352993, -0.04240174, 0.00000000, - 0.00000000, -0.04240174, 0.00000000, 0.08480349}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(40): { - tensor_t atom_dm{ - {2.19767206, -0.72669668, 0.00000000, 0.00000000, 0.00000000, - 0.28523523, 0.00000000, 0.00000000, 0.00000000, -0.09189936, - 0.00000000, 0.00000000, 0.00000000, 0.00530870, 0.00000000, - 0.00000000, 0.00000000, 0.01746303, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.72669668, 2.68166062, 0.00000000, 0.00000000, 0.00000000, - -1.20981962, 0.00000000, 0.00000000, 0.00000000, 0.41058050, - 0.00000000, 0.00000000, 0.00000000, -0.04453105, 0.00000000, - 0.00000000, 0.00000000, -0.05374959, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.41259589, 0.00000000, 0.00000000, - 0.00000000, -1.08777848, -0.00000000, -0.00000000, 0.00000000, - 0.33762796, 0.00000000, 0.00000000, 0.00000000, 0.02628120, - 0.00000000, 0.00000000, 0.00000000, -0.01135033, -0.00000000, - 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{0.00000000, 0.00000000, 0.00000000, 0.33762796, 0.00000000, - 0.00000000, -0.00000000, -1.12397283, -0.00000000, 0.00000000, - 0.00000000, 2.38908033, 0.00000000, 0.00000000, 0.00000000, - 0.12863787, 0.00000000, 0.00000000, -0.00000000, -0.05082012, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33762796, - 0.00000000, -0.00000000, -0.00000000, -1.12397283, 0.00000000, - 0.00000000, 0.00000000, 2.38908033, 0.00000000, 0.00000000, - 0.00000000, 0.12863787, 0.00000000, -0.00000000, -0.00000000, - -0.05082012, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00530870, -0.04453105, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.29888044, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.01135033, -0.00000000, -0.00000000, - 0.00000000, 0.02213423, 0.00000000, 0.00000000, 0.00000000, - -0.05082012, -0.00000000, -0.00000000, 0.00000000, -0.00276019, - -0.00000000, -0.00000000, 0.00000000, 0.00109421, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.01135033, -0.00000000, - 0.00000000, 0.00000000, 0.02213423, 0.00000000, 0.00000000, - -0.00000000, -0.05082012, -0.00000000, 0.00000000, -0.00000000, - -0.00276019, -0.00000000, 0.00000000, 0.00000000, 0.00109421, - 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0.00000000, -0.96931924, 0.07830043, 0.00000000, 0.00000000, - -0.03915021, 0.00000000, -0.03915021, -0.08460014, -0.00000000, - -0.00000000, 0.04230007, -0.00000000, 0.04230007}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 5.81591547, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.23490129, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.25380042, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 5.81591547, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.23490129, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.25380042, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.96931924, 0.00000000, 0.00000000, 1.93863849, - 0.00000000, -0.96931924, -0.03915021, 0.00000000, 0.00000000, - 0.07830043, 0.00000000, -0.03915021, 0.04230007, -0.00000000, - -0.00000000, -0.08460014, -0.00000000, 0.04230007}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 5.81591547, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.23490129, 0.00000000, -0.00000000, -0.00000000, - 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{0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.23490129, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.50719278, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40483277, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.23490129, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.50719278, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.40483277, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.03915021, 0.00000000, 0.00000000, -0.03915021, - 0.00000000, 0.07830043, -0.08453213, 0.00000000, 0.00000000, - -0.08453213, 0.00000000, 0.16906426, -0.06747213, 0.00000000, - 0.00000000, -0.06747213, 0.00000000, 0.13494426}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.08460014, -0.00000000, -0.00000000, 0.04230007, - -0.00000000, 0.04230007, 0.13494426, 0.00000000, 0.00000000, - -0.06747213, 0.00000000, -0.06747213, 0.11908439, 0.00000000, - 0.00000000, -0.05954219, 0.00000000, -0.05954219}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.25380042, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.40483277, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.35725316, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.25380042, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.40483277, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.35725316, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.04230007, -0.00000000, -0.00000000, -0.08460014, - -0.00000000, 0.04230007, -0.06747213, 0.00000000, 0.00000000, - 0.13494426, 0.00000000, -0.06747213, -0.05954219, 0.00000000, - 0.00000000, 0.11908439, 0.00000000, -0.05954219}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.25380042, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.40483277, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.35725316, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.04230007, -0.00000000, -0.00000000, 0.04230007, - -0.00000000, -0.08460014, -0.06747213, 0.00000000, 0.00000000, - -0.06747213, 0.00000000, 0.13494426, -0.05954219, 0.00000000, - 0.00000000, -0.05954219, 0.00000000, 0.11908439}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(41): { - tensor_t atom_dm{ - {2.19981685, -0.73248253, 0.00000000, 0.00000000, 0.00000000, - 0.29173683, 0.00000000, 0.00000000, 0.00000000, -0.09598439, - 0.00000000, 0.00000000, 0.00000000, 0.00583243, 0.00000000, - 0.00000000, 0.00000000, 0.01778849, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.73248253, 2.69544915, 0.00000000, 0.00000000, 0.00000000, - -1.23321024, 0.00000000, 0.00000000, 0.00000000, 0.42657765, - 0.00000000, 0.00000000, 0.00000000, -0.04661374, 0.00000000, - 0.00000000, 0.00000000, -0.05506730, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.42452018, 0.00000000, 0.00000000, - 0.00000000, -1.11370242, -0.00000000, -0.00000000, 0.00000000, - 0.35724878, 0.00000000, 0.00000000, 0.00000000, 0.02555669, - 0.00000000, 0.00000000, 0.00000000, -0.01078304, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.42452018, 0.00000000, - 0.00000000, -0.00000000, -1.11370242, -0.00000000, 0.00000000, - 0.00000000, 0.35724878, 0.00000000, 0.00000000, 0.00000000, - 0.02555669, 0.00000000, 0.00000000, -0.00000000, -0.01078304, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00627558, 0.00000000, -0.00000000, -0.00000000, - -0.00244399, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.01778849, -0.05506730, 0.00000000, 0.00000000, 0.00000000, - 0.13156703, 0.00000000, 0.00000000, 0.00000000, -0.26583014, - 0.00000000, 0.00000000, 0.00000000, 0.53327070, 0.00000000, - 0.00000000, 0.00000000, 0.29888699, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.01078304, -0.00000000, -0.00000000, - 0.00000000, 0.02090449, 0.00000000, 0.00000000, 0.00000000, - -0.04781224, -0.00000000, -0.00000000, 0.00000000, -0.00244399, - -0.00000000, -0.00000000, 0.00000000, 0.00095295, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.31684131, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 5.87202226, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.08742488, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.31684131, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.97867038, 0.00000000, 0.00000000, 1.95734075, - 0.00000000, -0.97867038, -0.01457081, 0.00000000, 0.00000000, - 0.02914163, 0.00000000, -0.01457081, 0.05280688, -0.00000000, - 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0.00000000, -0.00000000, -0.00000000, -0.31684131, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.58912462, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.40354317, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.05280688, -0.00000000, -0.00000000, -0.10561377, - -0.00000000, 0.05280688, -0.09818744, 0.00000000, 0.00000000, - 0.19637487, 0.00000000, -0.09818744, -0.06725719, 0.00000000, - 0.00000000, 0.13451439, 0.00000000, -0.06725719}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.31684131, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.58912462, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.40354317, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.05280688, -0.00000000, -0.00000000, 0.05280688, - -0.00000000, -0.10561377, -0.09818744, 0.00000000, 0.00000000, - -0.09818744, 0.00000000, 0.19637487, -0.06725719, 0.00000000, - 0.00000000, -0.06725719, 0.00000000, 0.13451439}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(42): { - tensor_t atom_dm{ - {2.20117103, -0.73683363, 0.00000000, 0.00000000, 0.00000000, - 0.29732245, 0.00000000, 0.00000000, 0.00000000, -0.09937965, - 0.00000000, 0.00000000, 0.00000000, 0.00658044, 0.00000000, - 0.00000000, 0.00000000, 0.01746339, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.73683363, 2.70964019, 0.00000000, 0.00000000, 0.00000000, - -1.25685993, 0.00000000, 0.00000000, 0.00000000, 0.44316014, - 0.00000000, 0.00000000, 0.00000000, -0.04938588, 0.00000000, - 0.00000000, 0.00000000, -0.05466770, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.43531861, 0.00000000, 0.00000000, - 0.00000000, -1.13711643, -0.00000000, -0.00000000, 0.00000000, - 0.37495860, 0.00000000, 0.00000000, 0.00000000, 0.02430200, - 0.00000000, 0.00000000, 0.00000000, -0.01001096, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01001096, - 0.00000000, 0.00000000, 0.00000000, 0.01941724, 0.00000000, - -0.00000000, -0.00000000, -0.04472135, 0.00000000, -0.00000000, - -0.00000000, -0.00213769, 0.00000000, 0.00000000, 0.00000000, - 0.00082192, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.97308426, 0.00000000, 0.00000000, -0.98654213, - 0.00000000, -0.98654213, -0.01966279, -0.00000000, -0.00000000, - 0.00983140, -0.00000000, 0.00983140, -0.13098312, -0.00000000, - -0.00000000, 0.06549156, -0.00000000, 0.06549156}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 5.91925277, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.05898837, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.39294937, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 5.91925277, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05898837, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.39294937, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.98654213, 0.00000000, 0.00000000, 1.97308426, - 0.00000000, -0.98654213, 0.00983140, -0.00000000, -0.00000000, - -0.01966279, -0.00000000, 0.00983140, 0.06549156, -0.00000000, - -0.00000000, -0.13098312, -0.00000000, 0.06549156}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 5.91925277, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.05898837, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.39294937, -0.00000000}, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.05898837, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 1.27236530, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.77907922, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.05898837, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.27236530, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.77907922, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, -0.00000000, -0.39294937, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.77907922, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.49855704, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.39294937, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.77907922, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.49855704, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.06549156, -0.00000000, -0.00000000, -0.13098312, - -0.00000000, 0.06549156, -0.12984654, 0.00000000, 0.00000000, - 0.25969307, 0.00000000, -0.12984654, -0.08309284, 0.00000000, - 0.00000000, 0.16618568, 0.00000000, -0.08309284}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.39294937, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.77907922, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.49855704, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.06549156, -0.00000000, -0.00000000, 0.06549156, - -0.00000000, -0.13098312, -0.12984654, 0.00000000, 0.00000000, - -0.12984654, 0.00000000, 0.25969307, -0.08309284, 0.00000000, - 0.00000000, -0.08309284, 0.00000000, 0.16618568}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(43): { - tensor_t atom_dm{ - {2.20294742, -0.74191970, 0.00000000, 0.00000000, 0.00000000, - 0.30455793, 0.00000000, 0.00000000, 0.00000000, -0.10228576, - 0.00000000, 0.00000000, 0.00000000, 0.00710024, 0.00000000, - 0.00000000, 0.00000000, 0.01698754, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.74191970, 2.72260233, 0.00000000, 0.00000000, 0.00000000, - -1.27750670, 0.00000000, 0.00000000, 0.00000000, 0.45043618, - 0.00000000, 0.00000000, 0.00000000, -0.05134998, 0.00000000, - 0.00000000, 0.00000000, -0.05398529, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.01105395, -0.00000000, - 0.00000000, 0.00000000, 0.02481948, 0.00000000, 0.00000000, - -0.00000000, -0.04281271, -0.00000000, 0.00000000, -0.00000000, - -0.00195648, -0.00000000, 0.00000000, 0.00000000, 0.00075249, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01105395, - 0.00000000, 0.00000000, 0.00000000, 0.02481948, 0.00000000, - -0.00000000, -0.00000000, -0.04281271, 0.00000000, -0.00000000, - -0.00000000, -0.00195648, 0.00000000, 0.00000000, 0.00000000, - 0.00075249, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.98873616, 0.00000000, 0.00000000, -0.99436808, - 0.00000000, -0.99436808, -0.06622998, -0.00000000, -0.00000000, - 0.03311499, -0.00000000, 0.03311499, -0.16132908, -0.00000000, - -0.00000000, 0.08066454, -0.00000000, 0.08066454}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 5.96620849, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.19868993, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.48398725, - 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{0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 5.96620849, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.19868993, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.48398725, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.99436808, 0.00000000, 0.00000000, -0.99436808, - 0.00000000, 1.98873616, 0.03311499, -0.00000000, -0.00000000, - 0.03311499, -0.00000000, -0.06622998, 0.08066454, -0.00000000, - -0.00000000, 0.08066454, -0.00000000, -0.16132908}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.19868993, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.60842791, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.97341823, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.03311499, -0.00000000, -0.00000000, -0.06622998, - -0.00000000, 0.03311499, -0.26807132, 0.00000000, 0.00000000, - 0.53614264, 0.00000000, -0.26807132, -0.16223637, 0.00000000, - 0.00000000, 0.32447274, 0.00000000, -0.16223637}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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-0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.97341823, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.61137897, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.08066454, -0.00000000, -0.00000000, -0.16132908, - -0.00000000, 0.08066454, -0.16223637, 0.00000000, 0.00000000, - 0.32447274, 0.00000000, -0.16223637, -0.10189650, 0.00000000, - 0.00000000, 0.20379299, 0.00000000, -0.10189650}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.48398725, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.97341823, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.61137897, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.08066454, -0.00000000, -0.00000000, 0.08066454, - -0.00000000, -0.16132908, -0.16223637, 0.00000000, 0.00000000, - -0.16223637, 0.00000000, 0.32447274, -0.10189650, 0.00000000, - 0.00000000, -0.10189650, 0.00000000, 0.20379299}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(44): { - tensor_t atom_dm{ - {2.20416250, -0.74580145, 0.00000000, 0.00000000, 0.00000000, - 0.30970224, 0.00000000, 0.00000000, 0.00000000, -0.10527547, - 0.00000000, 0.00000000, 0.00000000, 0.00716436, 0.00000000, - 0.00000000, 0.00000000, 0.01723821, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.38777153, 0.00000000, -0.19388577, -0.11565371, 0.00000000, - 0.00000000, 0.23130741, 0.00000000, -0.11565371}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.56527085, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.16331459, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.69392224, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.09421181, -0.00000000, -0.00000000, 0.09421181, - -0.00000000, -0.18842362, -0.19388577, 0.00000000, 0.00000000, - -0.19388577, 0.00000000, 0.38777153, -0.11565371, 0.00000000, - 0.00000000, -0.11565371, 0.00000000, 0.23130741}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(45): { - tensor_t atom_dm{ - {2.20563868, -0.75003823, 0.00000000, 0.00000000, 0.00000000, - 0.31489120, 0.00000000, 0.00000000, 0.00000000, -0.10826086, - 0.00000000, 0.00000000, 0.00000000, 0.00710844, 0.00000000, - 0.00000000, 0.00000000, 0.01745936, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.75003823, 2.74650865, 0.00000000, 0.00000000, 0.00000000, - -1.31790387, 0.00000000, 0.00000000, 0.00000000, 0.47446728, - 0.00000000, 0.00000000, 0.00000000, -0.05126029, 0.00000000, - 0.00000000, 0.00000000, -0.05623422, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.38128372, 0.00000000, 0.00000000, - 0.00000000, -1.06152719, -0.00000000, -0.00000000, 0.00000000, - 0.34967306, 0.00000000, 0.00000000, 0.00000000, 0.02489650, - 0.00000000, 0.00000000, 0.00000000, -0.01063849, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.38128372, 0.00000000, - 0.00000000, -0.00000000, -1.06152719, -0.00000000, 0.00000000, - 0.00000000, 0.34967306, 0.00000000, 0.00000000, 0.00000000, - 0.02489650, 0.00000000, 0.00000000, -0.00000000, -0.01063849, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.38128372, - 0.00000000, -0.00000000, -0.00000000, -1.06152719, 0.00000000, - 0.00000000, 0.00000000, 0.34967306, 0.00000000, 0.00000000, - 0.00000000, 0.02489650, 0.00000000, -0.00000000, -0.00000000, - -0.01063849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.31489120, -1.31790387, 0.00000000, 0.00000000, 0.00000000, - 3.04081577, 0.00000000, 0.00000000, 0.00000000, -1.25801971, - 0.00000000, 0.00000000, 0.00000000, 0.15499991, 0.00000000, - 0.00000000, 0.00000000, 0.13333240, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.06152719, -0.00000000, -0.00000000, - 0.00000000, 3.00482455, 0.00000000, 0.00000000, 0.00000000, - -1.30562032, -0.00000000, -0.00000000, 0.00000000, -0.06130374, - -0.00000000, -0.00000000, 0.00000000, 0.02404841, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.06152719, -0.00000000, - 0.00000000, 0.00000000, 3.00482455, 0.00000000, 0.00000000, - -0.00000000, -1.30562032, -0.00000000, 0.00000000, -0.00000000, - -0.06130374, -0.00000000, 0.00000000, 0.00000000, 0.02404841, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.06152719, - 0.00000000, 0.00000000, 0.00000000, 3.00482455, 0.00000000, - -0.00000000, -0.00000000, -1.30562032, 0.00000000, -0.00000000, - -0.00000000, -0.06130374, 0.00000000, 0.00000000, 0.00000000, - 0.02404841, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.10826086, 0.47446728, 0.00000000, 0.00000000, 0.00000000, - -1.25801971, 0.00000000, 0.00000000, 0.00000000, 2.67814817, - 0.00000000, 0.00000000, 0.00000000, -0.44444462, 0.00000000, - 0.00000000, 0.00000000, -0.27681848, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.34967306, 0.00000000, 0.00000000, - 0.00000000, -1.30562032, -0.00000000, -0.00000000, 0.00000000, - 2.53838902, 0.00000000, 0.00000000, 0.00000000, 0.10743860, - 0.00000000, 0.00000000, 0.00000000, -0.04147470, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.34967306, 0.00000000, - 0.00000000, -0.00000000, -1.30562032, -0.00000000, 0.00000000, - 0.00000000, 2.53838902, 0.00000000, 0.00000000, 0.00000000, - 0.10743860, 0.00000000, 0.00000000, -0.00000000, -0.04147470, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34967306, - 0.00000000, -0.00000000, -0.00000000, -1.30562032, 0.00000000, - 0.00000000, 0.00000000, 2.53838902, 0.00000000, 0.00000000, - 0.00000000, 0.10743860, 0.00000000, -0.00000000, -0.00000000, - -0.04147470, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00710844, -0.05126029, 0.00000000, 0.00000000, 0.00000000, - 0.15499991, 0.00000000, 0.00000000, 0.00000000, -0.44444462, - 0.00000000, 0.00000000, 0.00000000, 0.98317375, 0.00000000, - 0.00000000, 0.00000000, 0.53591204, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02489650, 0.00000000, 0.00000000, - 0.00000000, -0.06130374, -0.00000000, -0.00000000, 0.00000000, - 0.10743860, 0.00000000, 0.00000000, 0.00000000, 0.00459356, - 0.00000000, 0.00000000, 0.00000000, -0.00177770, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02489650, 0.00000000, - 0.00000000, -0.00000000, -0.06130374, -0.00000000, 0.00000000, - 0.00000000, 0.10743860, 0.00000000, 0.00000000, 0.00000000, - 0.00459356, 0.00000000, 0.00000000, -0.00000000, -0.00177770, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02489650, - 0.00000000, -0.00000000, -0.00000000, -0.06130374, 0.00000000, - 0.00000000, 0.00000000, 0.10743860, 0.00000000, 0.00000000, - 0.00000000, 0.00459356, 0.00000000, -0.00000000, -0.00000000, - -0.00177770, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.01745936, -0.05623422, 0.00000000, 0.00000000, 0.00000000, - 0.13333240, 0.00000000, 0.00000000, 0.00000000, -0.27681848, - 0.00000000, 0.00000000, 0.00000000, 0.53591204, 0.00000000, - 0.00000000, 0.00000000, 0.29307232, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.01063849, -0.00000000, -0.00000000, - 0.00000000, 0.02404841, 0.00000000, 0.00000000, 0.00000000, - -0.04147470, -0.00000000, -0.00000000, 0.00000000, -0.00177770, - -0.00000000, -0.00000000, 0.00000000, 0.00068842, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.01063849, -0.00000000, - 0.00000000, 0.00000000, 0.02404841, 0.00000000, 0.00000000, - -0.00000000, -0.04147470, -0.00000000, 0.00000000, -0.00000000, - -0.00177770, -0.00000000, 0.00000000, 0.00000000, 0.00068842, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01063849, - 0.00000000, 0.00000000, 0.00000000, 0.02404841, 0.00000000, - -0.00000000, -0.00000000, -0.04147470, 0.00000000, -0.00000000, - -0.00000000, -0.00177770, 0.00000000, 0.00000000, 0.00000000, - 0.00068842, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.03600555, 0.00000000, 0.00000000, -1.01800278, - 0.00000000, -1.01800278, -0.18555152, -0.00000000, -0.00000000, - 0.09277576, -0.00000000, 0.09277576, -0.21717308, -0.00000000, - -0.00000000, 0.10858654, -0.00000000, 0.10858654}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.10801665, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.55665456, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.65151924, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.10801665, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.55665456, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.65151924, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.01800278, 0.00000000, 0.00000000, 2.03600555, - 0.00000000, -1.01800278, 0.09277576, -0.00000000, -0.00000000, - -0.18555152, -0.00000000, 0.09277576, 0.10858654, -0.00000000, - -0.00000000, -0.21717308, -0.00000000, 0.10858654}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.10801665, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.55665456, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.65151924, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.01800278, 0.00000000, 0.00000000, -1.01800278, - 0.00000000, 2.03600555, 0.09277576, -0.00000000, -0.00000000, - 0.09277576, -0.00000000, -0.18555152, 0.10858654, -0.00000000, - -0.00000000, 0.10858654, -0.00000000, -0.21717308}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.18555152, -0.00000000, -0.00000000, 0.09277576, - -0.00000000, 0.09277576, 0.80056165, 0.00000000, 0.00000000, - -0.40028082, 0.00000000, -0.40028082, 0.45122749, 0.00000000, - 0.00000000, -0.22561375, 0.00000000, -0.22561375}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.55665456, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 2.40168494, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.35368247, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.55665456, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.40168494, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.35368247, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.09277576, -0.00000000, -0.00000000, -0.18555152, - -0.00000000, 0.09277576, -0.40028082, 0.00000000, 0.00000000, - 0.80056165, 0.00000000, -0.40028082, -0.22561375, 0.00000000, - 0.00000000, 0.45122749, 0.00000000, -0.22561375}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.55665456, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.40168494, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.35368247, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.09277576, -0.00000000, -0.00000000, 0.09277576, - -0.00000000, -0.18555152, -0.40028082, 0.00000000, 0.00000000, - -0.40028082, 0.00000000, 0.80056165, -0.22561375, 0.00000000, - 0.00000000, -0.22561375, 0.00000000, 0.45122749}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.21717308, -0.00000000, -0.00000000, 0.10858654, - -0.00000000, 0.10858654, 0.45122749, 0.00000000, 0.00000000, - -0.22561375, 0.00000000, -0.22561375, 0.26068967, 0.00000000, - 0.00000000, -0.13034484, 0.00000000, -0.13034484}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.65151924, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 1.35368247, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.78206901, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.65151924, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.35368247, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.78206901, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.10858654, -0.00000000, -0.00000000, -0.21717308, - -0.00000000, 0.10858654, -0.22561375, 0.00000000, 0.00000000, - 0.45122749, 0.00000000, -0.22561375, -0.13034484, 0.00000000, - 0.00000000, 0.26068967, 0.00000000, -0.13034484}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.65151924, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.35368247, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.78206901, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.10858654, -0.00000000, -0.00000000, 0.10858654, - -0.00000000, -0.21717308, -0.22561375, 0.00000000, 0.00000000, - -0.22561375, 0.00000000, 0.45122749, -0.13034484, 0.00000000, - 0.00000000, -0.13034484, 0.00000000, 0.26068967}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(46): { - tensor_t atom_dm{ - {2.20646534, -0.75311731, 0.00000000, 0.00000000, 0.00000000, - 0.31946854, 0.00000000, 0.00000000, 0.00000000, -0.11091057, - 0.00000000, 0.00000000, 0.00000000, 0.00667817, 0.00000000, - 0.00000000, 0.00000000, 0.01838276, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.75311731, 2.75816996, 0.00000000, 0.00000000, 0.00000000, - -1.33767913, 0.00000000, 0.00000000, 0.00000000, 0.48584975, - 0.00000000, 0.00000000, 0.00000000, -0.04847686, 0.00000000, - 0.00000000, 0.00000000, -0.05827756, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.39056850, 0.00000000, 0.00000000, - 0.00000000, -1.08099652, -0.00000000, -0.00000000, 0.00000000, - 0.36159087, 0.00000000, 0.00000000, 0.00000000, 0.02450796, - 0.00000000, 0.00000000, 0.00000000, -0.01060255, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.39056850, 0.00000000, - 0.00000000, -0.00000000, -1.08099652, -0.00000000, 0.00000000, - 0.00000000, 0.36159087, 0.00000000, 0.00000000, 0.00000000, - 0.02450796, 0.00000000, 0.00000000, -0.00000000, -0.01060255, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.39056850, - 0.00000000, -0.00000000, -0.00000000, -1.08099652, 0.00000000, - 0.00000000, 0.00000000, 0.36159087, 0.00000000, 0.00000000, - 0.00000000, 0.02450796, 0.00000000, -0.00000000, -0.00000000, - -0.01060255, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.31946854, -1.33767913, 0.00000000, 0.00000000, 0.00000000, - 3.07263403, 0.00000000, 0.00000000, 0.00000000, -1.28571859, - 0.00000000, 0.00000000, 0.00000000, 0.15576596, 0.00000000, - 0.00000000, 0.00000000, 0.14354408, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.08099652, -0.00000000, -0.00000000, - 0.00000000, 3.04495052, 0.00000000, 0.00000000, 0.00000000, - -1.34589971, -0.00000000, -0.00000000, 0.00000000, -0.05970749, - -0.00000000, -0.00000000, 0.00000000, 0.02369382, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.08099652, -0.00000000, - 0.00000000, 0.00000000, 3.04495052, 0.00000000, 0.00000000, - -0.00000000, -1.34589971, -0.00000000, 0.00000000, -0.00000000, - -0.05970749, -0.00000000, 0.00000000, 0.00000000, 0.02369382, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.08099652, - 0.00000000, 0.00000000, 0.00000000, 3.04495052, 0.00000000, - -0.00000000, -0.00000000, -1.34589971, 0.00000000, -0.00000000, - -0.00000000, -0.05970749, 0.00000000, 0.00000000, 0.00000000, - 0.02369382, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.11091057, 0.48584975, 0.00000000, 0.00000000, 0.00000000, - -1.28571859, 0.00000000, 0.00000000, 0.00000000, 2.67726375, - 0.00000000, 0.00000000, 0.00000000, -0.40855720, 0.00000000, - 0.00000000, 0.00000000, -0.27868576, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.36159087, 0.00000000, 0.00000000, - 0.00000000, -1.34589971, -0.00000000, -0.00000000, 0.00000000, - 2.56891554, 0.00000000, 0.00000000, 0.00000000, 0.10346456, - 0.00000000, 0.00000000, 0.00000000, -0.04048038, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.36159087, 0.00000000, - 0.00000000, -0.00000000, -1.34589971, -0.00000000, 0.00000000, - 0.00000000, 2.56891554, 0.00000000, 0.00000000, 0.00000000, - 0.10346456, 0.00000000, 0.00000000, -0.00000000, -0.04048038, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36159087, - 0.00000000, -0.00000000, -0.00000000, -1.34589971, 0.00000000, - 0.00000000, 0.00000000, 2.56891554, 0.00000000, 0.00000000, - 0.00000000, 0.10346456, 0.00000000, -0.00000000, -0.00000000, - -0.04048038, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00667817, -0.04847686, 0.00000000, 0.00000000, 0.00000000, - 0.15576596, 0.00000000, 0.00000000, 0.00000000, -0.40855720, - 0.00000000, 0.00000000, 0.00000000, 0.91189110, 0.00000000, - 0.00000000, 0.00000000, 0.54628994, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02450796, 0.00000000, 0.00000000, - 0.00000000, -0.05970749, -0.00000000, -0.00000000, 0.00000000, - 0.10346456, 0.00000000, 0.00000000, 0.00000000, 0.00421083, - 0.00000000, 0.00000000, 0.00000000, -0.00165175, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02450796, 0.00000000, - 0.00000000, -0.00000000, -0.05970749, -0.00000000, 0.00000000, - 0.00000000, 0.10346456, 0.00000000, 0.00000000, 0.00000000, - 0.00421083, 0.00000000, 0.00000000, -0.00000000, -0.00165175, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02450796, - 0.00000000, -0.00000000, -0.00000000, -0.05970749, 0.00000000, - 0.00000000, 0.00000000, 0.10346456, 0.00000000, 0.00000000, - 0.00000000, 0.00421083, 0.00000000, -0.00000000, -0.00000000, - -0.00165175, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.01838276, -0.05827756, 0.00000000, 0.00000000, 0.00000000, - 0.14354408, 0.00000000, 0.00000000, 0.00000000, -0.27868576, - 0.00000000, 0.00000000, 0.00000000, 0.54628994, 0.00000000, - 0.00000000, 0.00000000, 0.32824490, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.01060255, -0.00000000, -0.00000000, - 0.00000000, 0.02369382, 0.00000000, 0.00000000, 0.00000000, - -0.04048038, -0.00000000, -0.00000000, 0.00000000, -0.00165175, - -0.00000000, -0.00000000, 0.00000000, 0.00064835, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.01060255, -0.00000000, - 0.00000000, 0.00000000, 0.02369382, 0.00000000, 0.00000000, - -0.00000000, -0.04048038, -0.00000000, 0.00000000, -0.00000000, - -0.00165175, -0.00000000, 0.00000000, 0.00000000, 0.00064835, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01060255, - 0.00000000, 0.00000000, 0.00000000, 0.02369382, 0.00000000, - -0.00000000, -0.00000000, -0.04048038, 0.00000000, -0.00000000, - -0.00000000, -0.00165175, 0.00000000, 0.00000000, 0.00000000, - 0.00064835, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.06347715, 0.00000000, 0.00000000, -1.03173857, - 0.00000000, -1.03173857, -0.25065036, -0.00000000, -0.00000000, - 0.12532518, -0.00000000, 0.12532518, -0.24437566, -0.00000000, - -0.00000000, 0.12218783, -0.00000000, 0.12218783}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.19043145, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.75195107, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.73312697, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.19043145, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.75195107, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.73312697, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.03173857, 0.00000000, 0.00000000, 2.06347715, - 0.00000000, -1.03173857, 0.12532518, -0.00000000, -0.00000000, - -0.25065036, -0.00000000, 0.12532518, 0.12218783, -0.00000000, - -0.00000000, -0.24437566, -0.00000000, 0.12218783}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.19043145, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.75195107, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.73312697, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.03173857, 0.00000000, 0.00000000, -1.03173857, - 0.00000000, 2.06347715, 0.12532518, -0.00000000, -0.00000000, - 0.12532518, -0.00000000, -0.25065036, 0.12218783, -0.00000000, - -0.00000000, 0.12218783, -0.00000000, -0.24437566}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.25065036, -0.00000000, -0.00000000, 0.12532518, - -0.00000000, 0.12532518, 0.94184864, 0.00000000, 0.00000000, - -0.47092432, 0.00000000, -0.47092432, 0.51180356, 0.00000000, - 0.00000000, -0.25590178, 0.00000000, -0.25590178}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.75195107, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 2.82554591, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.53541069, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.75195107, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.82554591, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.53541069, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.12532518, -0.00000000, -0.00000000, -0.25065036, - -0.00000000, 0.12532518, -0.47092432, 0.00000000, 0.00000000, - 0.94184864, 0.00000000, -0.47092432, -0.25590178, 0.00000000, - 0.00000000, 0.51180356, 0.00000000, -0.25590178}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.75195107, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.82554591, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.53541069, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.12532518, -0.00000000, -0.00000000, 0.12532518, - -0.00000000, -0.25065036, -0.47092432, 0.00000000, 0.00000000, - -0.47092432, 0.00000000, 0.94184864, -0.25590178, 0.00000000, - 0.00000000, -0.25590178, 0.00000000, 0.51180356}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.24437566, -0.00000000, -0.00000000, 0.12218783, - -0.00000000, 0.12218783, 0.51180356, 0.00000000, 0.00000000, - -0.25590178, 0.00000000, -0.25590178, 0.28397568, 0.00000000, - 0.00000000, -0.14198784, 0.00000000, -0.14198784}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.73312697, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 1.53541069, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85192705, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.73312697, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.53541069, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.85192705, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.12218783, -0.00000000, -0.00000000, -0.24437566, - -0.00000000, 0.12218783, -0.25590178, 0.00000000, 0.00000000, - 0.51180356, 0.00000000, -0.25590178, -0.14198784, 0.00000000, - 0.00000000, 0.28397568, 0.00000000, -0.14198784}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.73312697, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.53541069, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.85192705, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.12218783, -0.00000000, -0.00000000, 0.12218783, - -0.00000000, -0.24437566, -0.25590178, 0.00000000, 0.00000000, - -0.25590178, 0.00000000, 0.51180356, -0.14198784, 0.00000000, - 0.00000000, -0.14198784, 0.00000000, 0.28397568}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(47): { - tensor_t atom_dm{ - {2.20775090, -0.75684562, 0.00000000, 0.00000000, 0.00000000, - 0.32417801, 0.00000000, 0.00000000, 0.00000000, -0.11366672, - 0.00000000, 0.00000000, 0.00000000, 0.00673819, 0.00000000, - 0.00000000, 0.00000000, 0.01810940, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.75684562, 2.76854745, 0.00000000, 0.00000000, 0.00000000, - -1.35562236, 0.00000000, 0.00000000, 0.00000000, 0.49587257, - 0.00000000, 0.00000000, 0.00000000, -0.04973411, 0.00000000, - 0.00000000, 0.00000000, -0.05851536, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.39973686, 0.00000000, 0.00000000, - 0.00000000, -1.10008515, -0.00000000, -0.00000000, 0.00000000, - 0.37334201, 0.00000000, 0.00000000, 0.00000000, 0.02394327, - 0.00000000, 0.00000000, 0.00000000, -0.01034704, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.39973686, 0.00000000, - 0.00000000, -0.00000000, -1.10008515, -0.00000000, 0.00000000, - 0.00000000, 0.37334201, 0.00000000, 0.00000000, 0.00000000, - 0.02394327, 0.00000000, 0.00000000, -0.00000000, -0.01034704, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.39973686, - 0.00000000, -0.00000000, -0.00000000, -1.10008515, 0.00000000, - 0.00000000, 0.00000000, 0.37334201, 0.00000000, 0.00000000, - 0.00000000, 0.02394327, 0.00000000, -0.00000000, -0.00000000, - -0.01034704, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.32417801, -1.35562236, 0.00000000, 0.00000000, 0.00000000, - 3.10563202, 0.00000000, 0.00000000, 0.00000000, -1.31918414, - 0.00000000, 0.00000000, 0.00000000, 0.15156087, 0.00000000, - 0.00000000, 0.00000000, 0.14091112, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.10008515, -0.00000000, -0.00000000, - 0.00000000, 3.08381204, 0.00000000, 0.00000000, 0.00000000, - -1.38435775, -0.00000000, -0.00000000, 0.00000000, -0.05811450, - -0.00000000, -0.00000000, 0.00000000, 0.02309754, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.10008515, -0.00000000, - 0.00000000, 0.00000000, 3.08381204, 0.00000000, 0.00000000, - -0.00000000, -1.38435775, -0.00000000, 0.00000000, -0.00000000, - -0.05811450, -0.00000000, 0.00000000, 0.00000000, 0.02309754, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.10008515, - 0.00000000, 0.00000000, 0.00000000, 3.08381204, 0.00000000, - -0.00000000, -0.00000000, -1.38435775, 0.00000000, -0.00000000, - -0.00000000, -0.05811450, 0.00000000, 0.00000000, 0.00000000, - 0.02309754, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.11366672, 0.49587257, 0.00000000, 0.00000000, 0.00000000, - -1.31918414, 0.00000000, 0.00000000, 0.00000000, 2.70877266, - 0.00000000, 0.00000000, 0.00000000, -0.41815978, 0.00000000, - 0.00000000, 0.00000000, -0.28810707, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.37334201, 0.00000000, 0.00000000, - 0.00000000, -1.38435775, -0.00000000, -0.00000000, 0.00000000, - 2.59816903, 0.00000000, 0.00000000, 0.00000000, 0.10002145, - 0.00000000, 0.00000000, 0.00000000, -0.03930372, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.37334201, 0.00000000, - 0.00000000, -0.00000000, -1.38435775, -0.00000000, 0.00000000, - 0.00000000, 2.59816903, 0.00000000, 0.00000000, 0.00000000, - 0.10002145, 0.00000000, 0.00000000, -0.00000000, -0.03930372, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.37334201, - 0.00000000, -0.00000000, -0.00000000, -1.38435775, 0.00000000, - 0.00000000, 0.00000000, 2.59816903, 0.00000000, 0.00000000, - 0.00000000, 0.10002145, 0.00000000, -0.00000000, -0.00000000, - -0.03930372, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00673819, -0.04973411, 0.00000000, 0.00000000, 0.00000000, - 0.15156087, 0.00000000, 0.00000000, 0.00000000, -0.41815978, - 0.00000000, 0.00000000, 0.00000000, 0.91143698, 0.00000000, - 0.00000000, 0.00000000, 0.54993280, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02394327, 0.00000000, 0.00000000, - 0.00000000, -0.05811450, -0.00000000, -0.00000000, 0.00000000, - 0.10002145, 0.00000000, 0.00000000, 0.00000000, 0.00389021, - 0.00000000, 0.00000000, 0.00000000, -0.00153244, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02394327, 0.00000000, - 0.00000000, -0.00000000, -0.05811450, -0.00000000, 0.00000000, - 0.00000000, 0.10002145, 0.00000000, 0.00000000, 0.00000000, - 0.00389021, 0.00000000, 0.00000000, -0.00000000, -0.00153244, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02394327, - 0.00000000, -0.00000000, -0.00000000, -0.05811450, 0.00000000, - 0.00000000, 0.00000000, 0.10002145, 0.00000000, 0.00000000, - 0.00000000, 0.00389021, 0.00000000, -0.00000000, -0.00000000, - -0.00153244, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.01810940, -0.05851536, 0.00000000, 0.00000000, 0.00000000, - 0.14091112, 0.00000000, 0.00000000, 0.00000000, -0.28810707, - 0.00000000, 0.00000000, 0.00000000, 0.54993280, 0.00000000, - 0.00000000, 0.00000000, 0.33277926, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.01034704, -0.00000000, -0.00000000, - 0.00000000, 0.02309754, 0.00000000, 0.00000000, 0.00000000, - -0.03930372, -0.00000000, -0.00000000, 0.00000000, -0.00153244, - -0.00000000, -0.00000000, 0.00000000, 0.00060404, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.01034704, -0.00000000, - 0.00000000, 0.00000000, 0.02309754, 0.00000000, 0.00000000, - -0.00000000, -0.03930372, -0.00000000, 0.00000000, -0.00000000, - -0.00153244, -0.00000000, 0.00000000, 0.00000000, 0.00060404, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01034704, - 0.00000000, 0.00000000, 0.00000000, 0.02309754, 0.00000000, - -0.00000000, -0.00000000, -0.03930372, 0.00000000, -0.00000000, - -0.00000000, -0.00153244, 0.00000000, 0.00000000, 0.00000000, - 0.00060404, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.09176456, 0.00000000, 0.00000000, -1.04588228, - 0.00000000, -1.04588228, -0.31514628, -0.00000000, -0.00000000, - 0.15757314, -0.00000000, 0.15757314, -0.27477947, -0.00000000, - -0.00000000, 0.13738974, -0.00000000, 0.13738974}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.27529369, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.94543885, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.82433841, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.27529369, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.94543885, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.82433841, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.04588228, 0.00000000, 0.00000000, 2.09176456, - 0.00000000, -1.04588228, 0.15757314, -0.00000000, -0.00000000, - -0.31514628, -0.00000000, 0.15757314, 0.13738974, -0.00000000, - -0.00000000, -0.27477947, -0.00000000, 0.13738974}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.27529369, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.94543885, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.82433841, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.04588228, 0.00000000, 0.00000000, -1.04588228, - 0.00000000, 2.09176456, 0.15757314, -0.00000000, -0.00000000, - 0.15757314, -0.00000000, -0.31514628, 0.13738974, -0.00000000, - -0.00000000, 0.13738974, -0.00000000, -0.27477947}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.31514628, -0.00000000, -0.00000000, 0.15757314, - -0.00000000, 0.15757314, 1.07625318, 0.00000000, 0.00000000, - -0.53812659, 0.00000000, -0.53812659, 0.57478187, 0.00000000, - 0.00000000, -0.28739094, 0.00000000, -0.28739094}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.94543885, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 3.22875954, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.72434562, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.94543885, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 3.22875954, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.72434562, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.15757314, -0.00000000, -0.00000000, -0.31514628, - -0.00000000, 0.15757314, -0.53812659, 0.00000000, 0.00000000, - 1.07625318, 0.00000000, -0.53812659, -0.28739094, 0.00000000, - 0.00000000, 0.57478187, 0.00000000, -0.28739094}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.94543885, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 3.22875954, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.72434562, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.15757314, -0.00000000, -0.00000000, 0.15757314, - -0.00000000, -0.31514628, -0.53812659, 0.00000000, 0.00000000, - -0.53812659, 0.00000000, 1.07625318, -0.28739094, 0.00000000, - 0.00000000, -0.28739094, 0.00000000, 0.57478187}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.27477947, -0.00000000, -0.00000000, 0.13738974, - -0.00000000, 0.13738974, 0.57478187, 0.00000000, 0.00000000, - -0.28739094, 0.00000000, -0.28739094, 0.31263671, 0.00000000, - 0.00000000, -0.15631835, 0.00000000, -0.15631835}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.82433841, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 1.72434562, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.93791012, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.82433841, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.72434562, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.93791012, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.13738974, -0.00000000, -0.00000000, -0.27477947, - -0.00000000, 0.13738974, -0.28739094, 0.00000000, 0.00000000, - 0.57478187, 0.00000000, -0.28739094, -0.15631835, 0.00000000, - 0.00000000, 0.31263671, 0.00000000, -0.15631835}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.82433841, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.72434562, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.93791012, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.13738974, -0.00000000, -0.00000000, 0.13738974, - -0.00000000, -0.27477947, -0.28739094, 0.00000000, 0.00000000, - -0.28739094, 0.00000000, 0.57478187, -0.15631835, 0.00000000, - 0.00000000, -0.15631835, 0.00000000, 0.31263671}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(48): { - tensor_t atom_dm{ - {2.20890397, -0.76028250, 0.00000000, 0.00000000, 0.00000000, - 0.32830888, 0.00000000, 0.00000000, 0.00000000, -0.11587583, - 0.00000000, 0.00000000, 0.00000000, 0.00676230, 0.00000000, - 0.00000000, 0.00000000, 0.01774100, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.76028250, 2.77864396, 0.00000000, 0.00000000, 0.00000000, - -1.37179872, 0.00000000, 0.00000000, 0.00000000, 0.50566229, - 0.00000000, 0.00000000, 0.00000000, -0.05160950, 0.00000000, - 0.00000000, 0.00000000, -0.05884795, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.40956626, 0.00000000, 0.00000000, - 0.00000000, -1.11886367, -0.00000000, -0.00000000, 0.00000000, - 0.38372671, 0.00000000, 0.00000000, 0.00000000, 0.02308702, - 0.00000000, 0.00000000, 0.00000000, -0.00995500, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.40956626, 0.00000000, - 0.00000000, -0.00000000, -1.11886367, -0.00000000, 0.00000000, - 0.00000000, 0.38372671, 0.00000000, 0.00000000, 0.00000000, - 0.02308702, 0.00000000, 0.00000000, -0.00000000, -0.00995500, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40956626, - 0.00000000, -0.00000000, -0.00000000, -1.11886367, 0.00000000, - 0.00000000, 0.00000000, 0.38372671, 0.00000000, 0.00000000, - 0.00000000, 0.02308702, 0.00000000, -0.00000000, -0.00000000, - -0.00995500, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.32830888, -1.37179872, 0.00000000, 0.00000000, 0.00000000, - 3.13067832, 0.00000000, 0.00000000, 0.00000000, -1.34322207, - 0.00000000, 0.00000000, 0.00000000, 0.14593183, 0.00000000, - 0.00000000, 0.00000000, 0.13626966, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.11886367, -0.00000000, -0.00000000, - 0.00000000, 3.11498672, 0.00000000, 0.00000000, 0.00000000, - -1.41260280, -0.00000000, -0.00000000, 0.00000000, -0.05529320, - -0.00000000, -0.00000000, 0.00000000, 0.02193615, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.11886367, -0.00000000, - 0.00000000, 0.00000000, 3.11498672, 0.00000000, 0.00000000, - -0.00000000, -1.41260280, -0.00000000, 0.00000000, -0.00000000, - -0.05529320, -0.00000000, 0.00000000, 0.00000000, 0.02193615, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.11886367, - 0.00000000, 0.00000000, 0.00000000, 3.11498672, 0.00000000, - -0.00000000, -0.00000000, -1.41260280, 0.00000000, -0.00000000, - -0.00000000, -0.05529320, 0.00000000, 0.00000000, 0.00000000, - 0.02193615, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.11587583, 0.50566229, 0.00000000, 0.00000000, 0.00000000, - -1.34322207, 0.00000000, 0.00000000, 0.00000000, 2.73784817, - 0.00000000, 0.00000000, 0.00000000, -0.43424393, 0.00000000, - 0.00000000, 0.00000000, -0.29706872, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.38372671, 0.00000000, 0.00000000, - 0.00000000, -1.41260280, -0.00000000, -0.00000000, 0.00000000, - 2.62033223, 0.00000000, 0.00000000, 0.00000000, 0.09439782, - 0.00000000, 0.00000000, 0.00000000, -0.03706244, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.38372671, 0.00000000, - 0.00000000, -0.00000000, -1.41260280, -0.00000000, 0.00000000, - 0.00000000, 2.62033223, 0.00000000, 0.00000000, 0.00000000, - 0.09439782, 0.00000000, 0.00000000, -0.00000000, -0.03706244, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.38372671, - 0.00000000, -0.00000000, -0.00000000, -1.41260280, 0.00000000, - 0.00000000, 0.00000000, 2.62033223, 0.00000000, 0.00000000, - 0.00000000, 0.09439782, 0.00000000, -0.00000000, -0.00000000, - -0.03706244, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00676230, -0.05160950, 0.00000000, 0.00000000, 0.00000000, - 0.14593183, 0.00000000, 0.00000000, 0.00000000, -0.43424393, - 0.00000000, 0.00000000, 0.00000000, 0.91825803, 0.00000000, - 0.00000000, 0.00000000, 0.55340380, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02308702, 0.00000000, 0.00000000, - 0.00000000, -0.05529320, -0.00000000, -0.00000000, 0.00000000, - 0.09439782, 0.00000000, 0.00000000, 0.00000000, 0.00343749, - 0.00000000, 0.00000000, 0.00000000, -0.00135308, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02308702, 0.00000000, - 0.00000000, -0.00000000, -0.05529320, -0.00000000, 0.00000000, - 0.00000000, 0.09439782, 0.00000000, 0.00000000, 0.00000000, - 0.00343749, 0.00000000, 0.00000000, -0.00000000, -0.00135308, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02308702, - 0.00000000, -0.00000000, -0.00000000, -0.05529320, 0.00000000, - 0.00000000, 0.00000000, 0.09439782, 0.00000000, 0.00000000, - 0.00000000, 0.00343749, 0.00000000, -0.00000000, -0.00000000, - -0.00135308, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.01774100, -0.05884795, 0.00000000, 0.00000000, 0.00000000, - 0.13626966, 0.00000000, 0.00000000, 0.00000000, -0.29706872, - 0.00000000, 0.00000000, 0.00000000, 0.55340380, 0.00000000, - 0.00000000, 0.00000000, 0.33443596, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00995500, -0.00000000, -0.00000000, - 0.00000000, 0.02193615, 0.00000000, 0.00000000, 0.00000000, - -0.03706244, -0.00000000, -0.00000000, 0.00000000, -0.00135308, - -0.00000000, -0.00000000, 0.00000000, 0.00053295, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00995500, -0.00000000, - 0.00000000, 0.00000000, 0.02193615, 0.00000000, 0.00000000, - -0.00000000, -0.03706244, -0.00000000, 0.00000000, -0.00000000, - -0.00135308, -0.00000000, 0.00000000, 0.00000000, 0.00053295, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00995500, - 0.00000000, 0.00000000, 0.00000000, 0.02193615, 0.00000000, - -0.00000000, -0.00000000, -0.03706244, 0.00000000, -0.00000000, - -0.00000000, -0.00135308, 0.00000000, 0.00000000, 0.00000000, - 0.00053295, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.12157950, 0.00000000, 0.00000000, -1.06078975, - 0.00000000, -1.06078975, -0.38234784, -0.00000000, -0.00000000, - 0.19117392, -0.00000000, 0.19117392, -0.30297571, -0.00000000, - -0.00000000, 0.15148785, -0.00000000, 0.15148785}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.36473851, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -1.14704352, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.90892712, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.36473851, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.14704352, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.90892712, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.06078975, 0.00000000, 0.00000000, 2.12157950, - 0.00000000, -1.06078975, 0.19117392, -0.00000000, -0.00000000, - -0.38234784, -0.00000000, 0.19117392, 0.15148785, -0.00000000, - -0.00000000, -0.30297571, -0.00000000, 0.15148785}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.36473851, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -1.14704352, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.90892712, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.06078975, 0.00000000, 0.00000000, -1.06078975, - 0.00000000, 2.12157950, 0.19117392, -0.00000000, -0.00000000, - 0.19117392, -0.00000000, -0.38234784, 0.15148785, -0.00000000, - -0.00000000, 0.15148785, -0.00000000, -0.30297571}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.38234784, -0.00000000, -0.00000000, 0.19117392, - -0.00000000, 0.19117392, 1.21899645, 0.00000000, 0.00000000, - -0.60949823, 0.00000000, -0.60949823, 0.63441353, 0.00000000, - 0.00000000, -0.31720677, 0.00000000, -0.31720677}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.14704352, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 3.65698936, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.90324060, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.14704352, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 3.65698936, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.90324060, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.19117392, -0.00000000, -0.00000000, -0.38234784, - -0.00000000, 0.19117392, -0.60949823, 0.00000000, 0.00000000, - 1.21899645, 0.00000000, -0.60949823, -0.31720677, 0.00000000, - 0.00000000, 0.63441353, 0.00000000, -0.31720677}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -1.14704352, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 3.65698936, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.90324060, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.19117392, -0.00000000, -0.00000000, 0.19117392, - -0.00000000, -0.38234784, -0.60949823, 0.00000000, 0.00000000, - -0.60949823, 0.00000000, 1.21899645, -0.31720677, 0.00000000, - 0.00000000, -0.31720677, 0.00000000, 0.63441353}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.30297571, -0.00000000, -0.00000000, 0.15148785, - -0.00000000, 0.15148785, 0.63441353, 0.00000000, 0.00000000, - -0.31720677, 0.00000000, -0.31720677, 0.33557584, 0.00000000, - 0.00000000, -0.16778792, 0.00000000, -0.16778792}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.90892712, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 1.90324060, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00672752, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.90892712, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.90324060, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.00672752, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.15148785, -0.00000000, -0.00000000, -0.30297571, - -0.00000000, 0.15148785, -0.31720677, 0.00000000, 0.00000000, - 0.63441353, 0.00000000, -0.31720677, -0.16778792, 0.00000000, - 0.00000000, 0.33557584, 0.00000000, -0.16778792}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.90892712, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.90324060, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.00672752, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.15148785, -0.00000000, -0.00000000, 0.15148785, - -0.00000000, -0.30297571, -0.31720677, 0.00000000, 0.00000000, - -0.31720677, 0.00000000, 0.63441353, -0.16778792, 0.00000000, - 0.00000000, -0.16778792, 0.00000000, 0.33557584}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(49): { - tensor_t atom_dm{ - {2.21124255, -0.76661427, 0.00000000, 0.00000000, 0.00000000, - 0.33822481, 0.00000000, 0.00000000, 0.00000000, -0.12400639, - 0.00000000, 0.00000000, 0.00000000, 0.00446274, 0.00000000, - 0.00000000, 0.00000000, 0.02551038, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.76661427, 2.79209091, 0.00000000, 0.00000000, 0.00000000, - -1.39646340, 0.00000000, 0.00000000, 0.00000000, 0.53178661, - 0.00000000, 0.00000000, 0.00000000, -0.04304776, 0.00000000, - 0.00000000, 0.00000000, -0.08549533, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.40814281, 0.00000000, 0.00000000, - 0.00000000, -1.11374670, -0.00000000, -0.00000000, 0.00000000, - 0.37141409, 0.00000000, 0.00000000, 0.00000000, 0.02439224, - 0.00000000, 0.00000000, 0.00000000, -0.01884819, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.40814281, 0.00000000, - 0.00000000, -0.00000000, -1.11374670, -0.00000000, 0.00000000, - 0.00000000, 0.37141409, 0.00000000, 0.00000000, 0.00000000, - 0.02439224, 0.00000000, 0.00000000, -0.00000000, -0.01884819, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40814281, - 0.00000000, -0.00000000, -0.00000000, -1.11374670, 0.00000000, - 0.00000000, 0.00000000, 0.37141409, 0.00000000, 0.00000000, - 0.00000000, 0.02439224, 0.00000000, -0.00000000, -0.00000000, - -0.01884819, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.33822481, -1.39646340, 0.00000000, 0.00000000, 0.00000000, - 3.17998615, 0.00000000, 0.00000000, 0.00000000, -1.41042956, - 0.00000000, 0.00000000, 0.00000000, 0.13790184, 0.00000000, - 0.00000000, 0.00000000, 0.21339509, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.11374670, -0.00000000, -0.00000000, - 0.00000000, 3.10316759, 0.00000000, 0.00000000, 0.00000000, - -1.39731586, -0.00000000, -0.00000000, 0.00000000, -0.04418788, - -0.00000000, -0.00000000, 0.00000000, 0.04830011, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.11374670, -0.00000000, - 0.00000000, 0.00000000, 3.10316759, 0.00000000, 0.00000000, - -0.00000000, -1.39731586, -0.00000000, 0.00000000, -0.00000000, - -0.04418788, -0.00000000, 0.00000000, 0.00000000, 0.04830011, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.11374670, - 0.00000000, 0.00000000, 0.00000000, 3.10316759, 0.00000000, - -0.00000000, -0.00000000, -1.39731586, 0.00000000, -0.00000000, - -0.00000000, -0.04418788, 0.00000000, 0.00000000, 0.00000000, - 0.04830011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.12400639, 0.53178661, 0.00000000, 0.00000000, 0.00000000, - -1.41042956, 0.00000000, 0.00000000, 0.00000000, 2.81070439, - 0.00000000, 0.00000000, 0.00000000, -0.37312886, 0.00000000, - 0.00000000, 0.00000000, -0.44140767, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.37141409, 0.00000000, 0.00000000, - 0.00000000, -1.39731586, -0.00000000, -0.00000000, 0.00000000, - 2.61547518, 0.00000000, 0.00000000, 0.00000000, 0.04560638, - 0.00000000, 0.00000000, 0.00000000, -0.09024062, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.37141409, 0.00000000, - 0.00000000, -0.00000000, -1.39731586, -0.00000000, 0.00000000, - 0.00000000, 2.61547518, 0.00000000, 0.00000000, 0.00000000, - 0.04560638, 0.00000000, 0.00000000, -0.00000000, -0.09024062, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.37141409, - 0.00000000, -0.00000000, -0.00000000, -1.39731586, 0.00000000, - 0.00000000, 0.00000000, 2.61547518, 0.00000000, 0.00000000, - 0.00000000, 0.04560638, 0.00000000, -0.00000000, -0.00000000, - -0.09024062, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00446274, -0.04304776, 0.00000000, 0.00000000, 0.00000000, - 0.13790184, 0.00000000, 0.00000000, 0.00000000, -0.37312886, - 0.00000000, 0.00000000, 0.00000000, 0.58119844, 0.00000000, - 0.00000000, 0.00000000, 0.60674047, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02439224, 0.00000000, 0.00000000, - 0.00000000, -0.04418788, -0.00000000, -0.00000000, 0.00000000, - 0.04560638, 0.00000000, 0.00000000, 0.00000000, 0.07345404, - 0.00000000, 0.00000000, 0.00000000, 0.09966415, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02439224, 0.00000000, - 0.00000000, -0.00000000, -0.04418788, -0.00000000, 0.00000000, - 0.00000000, 0.04560638, 0.00000000, 0.00000000, 0.00000000, - 0.07345404, 0.00000000, 0.00000000, 0.00000000, 0.09966415, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02439224, - 0.00000000, -0.00000000, -0.00000000, -0.04418788, 0.00000000, - 0.00000000, 0.00000000, 0.04560638, 0.00000000, 0.00000000, - 0.00000000, 0.07345404, 0.00000000, 0.00000000, 0.00000000, - 0.09966415, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.02551038, -0.08549533, 0.00000000, 0.00000000, 0.00000000, - 0.21339509, 0.00000000, 0.00000000, 0.00000000, -0.44140767, - 0.00000000, 0.00000000, 0.00000000, 0.60674047, 0.00000000, - 0.00000000, 0.00000000, 0.63530277, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.01884819, -0.00000000, -0.00000000, - 0.00000000, 0.04830011, 0.00000000, 0.00000000, 0.00000000, - -0.09024062, -0.00000000, -0.00000000, 0.00000000, 0.09966415, - 0.00000000, 0.00000000, 0.00000000, 0.14470313, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.01884819, -0.00000000, - 0.00000000, 0.00000000, 0.04830011, 0.00000000, 0.00000000, - -0.00000000, -0.09024062, -0.00000000, 0.00000000, 0.00000000, - 0.09966415, 0.00000000, 0.00000000, 0.00000000, 0.14470313, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01884819, - 0.00000000, 0.00000000, 0.00000000, 0.04830011, 0.00000000, - -0.00000000, -0.00000000, -0.09024062, 0.00000000, 0.00000000, - 0.00000000, 0.09966415, 0.00000000, 0.00000000, 0.00000000, - 0.14470313, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.17850219, 0.00000000, 0.00000000, -1.08925109, - 0.00000000, -1.08925109, -0.62359234, -0.00000000, -0.00000000, - 0.31179617, -0.00000000, 0.31179617}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.53550656, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -1.87077701, -0.00000000, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.53550656, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.87077701, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.08925109, 0.00000000, 0.00000000, 2.17850219, - 0.00000000, -1.08925109, 0.31179617, -0.00000000, -0.00000000, - -0.62359234, -0.00000000, 0.31179617}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.53550656, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -1.87077701, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.08925109, 0.00000000, 0.00000000, -1.08925109, - 0.00000000, 2.17850219, 0.31179617, -0.00000000, -0.00000000, - 0.31179617, -0.00000000, -0.62359234}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.62359234, -0.00000000, -0.00000000, 0.31179617, - -0.00000000, 0.31179617, 2.17850219, 0.00000000, 0.00000000, - -1.08925109, 0.00000000, -1.08925109}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.87077701, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 6.53550656, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.87077701, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.53550656, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.31179617, -0.00000000, -0.00000000, -0.62359234, - -0.00000000, 0.31179617, -1.08925109, 0.00000000, 0.00000000, - 2.17850219, 0.00000000, -1.08925109}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -1.87077701, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.53550656, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.31179617, -0.00000000, -0.00000000, 0.31179617, - -0.00000000, -0.62359234, -1.08925109, 0.00000000, 0.00000000, - -1.08925109, 0.00000000, 2.17850219}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(50): { - tensor_t atom_dm{ - {2.21222019, -0.77011603, 0.00000000, 0.00000000, 0.00000000, - 0.34399150, 0.00000000, 0.00000000, 0.00000000, -0.12999385, - 0.00000000, 0.00000000, 0.00000000, 0.00537322, 0.00000000, - 0.00000000, 0.00000000, 0.02888760, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.77011603, 2.80447329, 0.00000000, 0.00000000, 0.00000000, - -1.42113817, 0.00000000, 0.00000000, 0.00000000, 0.55403454, - 0.00000000, 0.00000000, 0.00000000, -0.04856209, 0.00000000, - 0.00000000, 0.00000000, -0.09344003, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.41438297, 0.00000000, 0.00000000, - 0.00000000, -1.13166678, -0.00000000, -0.00000000, 0.00000000, - 0.38928139, 0.00000000, 0.00000000, 0.00000000, 0.01682835, - 0.00000000, 0.00000000, 0.00000000, -0.02927189, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.41438297, 0.00000000, - 0.00000000, -0.00000000, -1.13166678, -0.00000000, 0.00000000, - 0.00000000, 0.38928139, 0.00000000, 0.00000000, 0.00000000, - 0.01682835, 0.00000000, 0.00000000, -0.00000000, -0.02927189, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.41438297, - 0.00000000, -0.00000000, -0.00000000, -1.13166678, 0.00000000, - 0.00000000, 0.00000000, 0.38928139, 0.00000000, 0.00000000, - 0.00000000, 0.01682835, 0.00000000, -0.00000000, -0.00000000, - -0.02927189, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.34399150, -1.42113817, 0.00000000, 0.00000000, 0.00000000, - 3.23433732, 0.00000000, 0.00000000, 0.00000000, -1.47862497, - 0.00000000, 0.00000000, 0.00000000, 0.16472571, 0.00000000, - 0.00000000, 0.00000000, 0.24381194, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.13166678, -0.00000000, -0.00000000, - 0.00000000, 3.16128553, 0.00000000, 0.00000000, 0.00000000, - -1.47265872, -0.00000000, -0.00000000, 0.00000000, -0.00919903, - -0.00000000, -0.00000000, 0.00000000, 0.08264367, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.13166678, -0.00000000, - 0.00000000, 0.00000000, 3.16128553, 0.00000000, 0.00000000, - -0.00000000, -1.47265872, -0.00000000, 0.00000000, -0.00000000, - -0.00919903, -0.00000000, 0.00000000, 0.00000000, 0.08264367, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.13166678, - 0.00000000, 0.00000000, 0.00000000, 3.16128553, 0.00000000, - -0.00000000, -0.00000000, -1.47265872, 0.00000000, -0.00000000, - -0.00000000, -0.00919903, 0.00000000, 0.00000000, 0.00000000, - 0.08264367, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.12999385, 0.55403454, 0.00000000, 0.00000000, 0.00000000, - -1.47862497, 0.00000000, 0.00000000, 0.00000000, 2.87842460, - 0.00000000, 0.00000000, 0.00000000, -0.40334743, 0.00000000, - 0.00000000, 0.00000000, -0.47179005, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.38928139, 0.00000000, 0.00000000, - 0.00000000, -1.47265872, -0.00000000, -0.00000000, 0.00000000, - 2.70811463, 0.00000000, 0.00000000, 0.00000000, -0.03615548, - -0.00000000, -0.00000000, 0.00000000, -0.16656538, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.38928139, 0.00000000, - 0.00000000, -0.00000000, -1.47265872, -0.00000000, 0.00000000, - 0.00000000, 2.70811463, 0.00000000, 0.00000000, -0.00000000, - -0.03615548, -0.00000000, 0.00000000, -0.00000000, -0.16656538, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.38928139, - 0.00000000, -0.00000000, -0.00000000, -1.47265872, 0.00000000, - 0.00000000, 0.00000000, 2.70811463, 0.00000000, -0.00000000, - -0.00000000, -0.03615548, 0.00000000, -0.00000000, -0.00000000, - -0.16656538, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00537322, -0.04856209, 0.00000000, 0.00000000, 0.00000000, - 0.16472571, 0.00000000, 0.00000000, 0.00000000, -0.40334743, - 0.00000000, 0.00000000, 0.00000000, 0.57484991, 0.00000000, - 0.00000000, 0.00000000, 0.61032366, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.01682835, 0.00000000, 0.00000000, - 0.00000000, -0.00919903, -0.00000000, -0.00000000, 0.00000000, - -0.03615548, -0.00000000, -0.00000000, 0.00000000, 0.17499582, - 0.00000000, 0.00000000, 0.00000000, 0.20789871, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.01682835, 0.00000000, - 0.00000000, -0.00000000, -0.00919903, -0.00000000, 0.00000000, - -0.00000000, -0.03615548, -0.00000000, 0.00000000, 0.00000000, - 0.17499582, 0.00000000, 0.00000000, 0.00000000, 0.20789871, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01682835, - 0.00000000, -0.00000000, -0.00000000, -0.00919903, 0.00000000, - -0.00000000, -0.00000000, -0.03615548, 0.00000000, 0.00000000, - 0.00000000, 0.17499582, 0.00000000, 0.00000000, 0.00000000, - 0.20789871, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.02888760, -0.09344003, 0.00000000, 0.00000000, 0.00000000, - 0.24381194, 0.00000000, 0.00000000, 0.00000000, -0.47179005, - 0.00000000, 0.00000000, 0.00000000, 0.61032366, 0.00000000, - 0.00000000, 0.00000000, 0.64972000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.02927189, -0.00000000, -0.00000000, - 0.00000000, 0.08264367, 0.00000000, 0.00000000, 0.00000000, - -0.16656538, -0.00000000, -0.00000000, 0.00000000, 0.20789871, - 0.00000000, 0.00000000, 0.00000000, 0.25315823, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.02927189, -0.00000000, - 0.00000000, 0.00000000, 0.08264367, 0.00000000, 0.00000000, - -0.00000000, -0.16656538, -0.00000000, 0.00000000, 0.00000000, - 0.20789871, 0.00000000, 0.00000000, 0.00000000, 0.25315823, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.02927189, - 0.00000000, 0.00000000, 0.00000000, 0.08264367, 0.00000000, - -0.00000000, -0.00000000, -0.16656538, 0.00000000, 0.00000000, - 0.00000000, 0.20789871, 0.00000000, 0.00000000, 0.00000000, - 0.25315823, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.19660161, 0.00000000, 0.00000000, -1.09830081, - 0.00000000, -1.09830081, -0.65715707, -0.00000000, -0.00000000, - 0.32857854, -0.00000000, 0.32857854}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.58980484, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -1.97147122, -0.00000000, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.58980484, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.97147122, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.09830081, 0.00000000, 0.00000000, 2.19660161, - 0.00000000, -1.09830081, 0.32857854, -0.00000000, -0.00000000, - -0.65715707, -0.00000000, 0.32857854}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.58980484, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -1.97147122, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.09830081, 0.00000000, 0.00000000, -1.09830081, - 0.00000000, 2.19660161, 0.32857854, -0.00000000, -0.00000000, - 0.32857854, -0.00000000, -0.65715707}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.65715707, -0.00000000, -0.00000000, 0.32857854, - -0.00000000, 0.32857854, 2.19660161, 0.00000000, 0.00000000, - -1.09830081, 0.00000000, -1.09830081}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.97147122, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 6.58980484, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.97147122, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.58980484, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.32857854, -0.00000000, -0.00000000, -0.65715707, - -0.00000000, 0.32857854, -1.09830081, 0.00000000, 0.00000000, - 2.19660161, 0.00000000, -1.09830081}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -1.97147122, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.58980484, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.32857854, -0.00000000, -0.00000000, 0.32857854, - -0.00000000, -0.65715707, -1.09830081, 0.00000000, 0.00000000, - -1.09830081, 0.00000000, 2.19660161}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(51): { - tensor_t atom_dm{ - {2.21319271, -0.77354804, 0.00000000, 0.00000000, 0.00000000, - 0.35007791, 0.00000000, 0.00000000, 0.00000000, -0.13584170, - 0.00000000, 0.00000000, 0.00000000, 0.00623710, 0.00000000, - 0.00000000, 0.00000000, 0.03211084, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.77354804, 2.81611465, 0.00000000, 0.00000000, 0.00000000, - -1.44512769, 0.00000000, 0.00000000, 0.00000000, 0.57231255, - 0.00000000, 0.00000000, 0.00000000, -0.05316552, 0.00000000, - 0.00000000, 0.00000000, -0.09999524, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.42518080, 0.00000000, 0.00000000, - 0.00000000, -1.15560330, -0.00000000, -0.00000000, 0.00000000, - 0.40923697, 0.00000000, 0.00000000, 0.00000000, 0.00625728, - 0.00000000, 0.00000000, 0.00000000, -0.04104936, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.42518080, 0.00000000, - 0.00000000, -0.00000000, -1.15560330, -0.00000000, 0.00000000, - 0.00000000, 0.40923697, 0.00000000, 0.00000000, 0.00000000, - 0.00625728, 0.00000000, 0.00000000, -0.00000000, -0.04104936, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.42518080, - 0.00000000, -0.00000000, -0.00000000, -1.15560330, 0.00000000, - 0.00000000, 0.00000000, 0.40923697, 0.00000000, 0.00000000, - 0.00000000, 0.00625728, 0.00000000, -0.00000000, -0.00000000, - -0.04104936, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.35007791, -1.44512769, 0.00000000, 0.00000000, 0.00000000, - 3.29129899, 0.00000000, 0.00000000, 0.00000000, -1.54632170, - 0.00000000, 0.00000000, 0.00000000, 0.19057898, 0.00000000, - 0.00000000, 0.00000000, 0.27402817, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.15560330, -0.00000000, -0.00000000, - 0.00000000, 3.21750701, 0.00000000, 0.00000000, 0.00000000, - -1.54608457, -0.00000000, -0.00000000, 0.00000000, 0.03746876, - 0.00000000, 0.00000000, 0.00000000, 0.12144211, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.15560330, -0.00000000, - 0.00000000, 0.00000000, 3.21750701, 0.00000000, 0.00000000, - -0.00000000, -1.54608457, -0.00000000, 0.00000000, 0.00000000, - 0.03746876, 0.00000000, 0.00000000, 0.00000000, 0.12144211, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.15560330, - 0.00000000, 0.00000000, 0.00000000, 3.21750701, 0.00000000, - -0.00000000, -0.00000000, -1.54608457, 0.00000000, 0.00000000, - 0.00000000, 0.03746876, 0.00000000, 0.00000000, 0.00000000, - 0.12144211, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.13584170, 0.57231255, 0.00000000, 0.00000000, 0.00000000, - -1.54632170, 0.00000000, 0.00000000, 0.00000000, 2.94079680, - 0.00000000, 0.00000000, 0.00000000, -0.42795549, 0.00000000, - 0.00000000, 0.00000000, -0.50033555, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.40923697, 0.00000000, 0.00000000, - 0.00000000, -1.54608457, -0.00000000, -0.00000000, 0.00000000, - 2.81750177, 0.00000000, 0.00000000, 0.00000000, -0.14587410, - -0.00000000, -0.00000000, 0.00000000, -0.25195165, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.40923697, 0.00000000, - 0.00000000, -0.00000000, -1.54608457, -0.00000000, 0.00000000, - 0.00000000, 2.81750177, 0.00000000, 0.00000000, -0.00000000, - -0.14587410, -0.00000000, 0.00000000, -0.00000000, -0.25195165, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40923697, - 0.00000000, -0.00000000, -0.00000000, -1.54608457, 0.00000000, - 0.00000000, 0.00000000, 2.81750177, 0.00000000, -0.00000000, - -0.00000000, -0.14587410, 0.00000000, -0.00000000, -0.00000000, - -0.25195165, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00623710, -0.05316552, 0.00000000, 0.00000000, 0.00000000, - 0.19057898, 0.00000000, 0.00000000, 0.00000000, -0.42795549, - 0.00000000, 0.00000000, 0.00000000, 0.56632988, 0.00000000, - 0.00000000, 0.00000000, 0.61600995, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00625728, 0.00000000, 0.00000000, - 0.00000000, 0.03746876, 0.00000000, 0.00000000, 0.00000000, - -0.14587410, -0.00000000, -0.00000000, 0.00000000, 0.30119721, - 0.00000000, 0.00000000, 0.00000000, 0.31999240, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00625728, 0.00000000, - 0.00000000, 0.00000000, 0.03746876, 0.00000000, 0.00000000, - -0.00000000, -0.14587410, -0.00000000, 0.00000000, 0.00000000, - 0.30119721, 0.00000000, 0.00000000, 0.00000000, 0.31999240, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00625728, - 0.00000000, 0.00000000, 0.00000000, 0.03746876, 0.00000000, - -0.00000000, -0.00000000, -0.14587410, 0.00000000, 0.00000000, - 0.00000000, 0.30119721, 0.00000000, 0.00000000, 0.00000000, - 0.31999240, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.03211084, -0.09999524, 0.00000000, 0.00000000, 0.00000000, - 0.27402817, 0.00000000, 0.00000000, 0.00000000, -0.50033555, - 0.00000000, 0.00000000, 0.00000000, 0.61600995, 0.00000000, - 0.00000000, 0.00000000, 0.67162700, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.04104936, -0.00000000, -0.00000000, - 0.00000000, 0.12144211, 0.00000000, 0.00000000, 0.00000000, - -0.25195165, -0.00000000, -0.00000000, 0.00000000, 0.31999240, - 0.00000000, 0.00000000, 0.00000000, 0.34395679, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.04104936, -0.00000000, - 0.00000000, 0.00000000, 0.12144211, 0.00000000, 0.00000000, - -0.00000000, -0.25195165, -0.00000000, 0.00000000, 0.00000000, - 0.31999240, 0.00000000, 0.00000000, 0.00000000, 0.34395679, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04104936, - 0.00000000, 0.00000000, 0.00000000, 0.12144211, 0.00000000, - -0.00000000, -0.00000000, -0.25195165, 0.00000000, 0.00000000, - 0.00000000, 0.31999240, 0.00000000, 0.00000000, 0.00000000, - 0.34395679, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.21277807, 0.00000000, 0.00000000, -1.10638904, - 0.00000000, -1.10638904, -0.68617101, -0.00000000, -0.00000000, - 0.34308550, -0.00000000, 0.34308550}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.63833422, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -2.05851303, -0.00000000, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.63833422, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.05851303, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.10638904, 0.00000000, 0.00000000, 2.21277807, - 0.00000000, -1.10638904, 0.34308550, -0.00000000, -0.00000000, - -0.68617101, -0.00000000, 0.34308550}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.63833422, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -2.05851303, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.10638904, 0.00000000, 0.00000000, -1.10638904, - 0.00000000, 2.21277807, 0.34308550, -0.00000000, -0.00000000, - 0.34308550, -0.00000000, -0.68617101}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.68617101, -0.00000000, -0.00000000, 0.34308550, - -0.00000000, 0.34308550, 2.21277807, 0.00000000, 0.00000000, - -1.10638904, 0.00000000, -1.10638904}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -2.05851303, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 6.63833422, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -2.05851303, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.63833422, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.34308550, -0.00000000, -0.00000000, -0.68617101, - -0.00000000, 0.34308550, -1.10638904, 0.00000000, 0.00000000, - 2.21277807, 0.00000000, -1.10638904}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -2.05851303, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.63833422, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.34308550, -0.00000000, -0.00000000, 0.34308550, - -0.00000000, -0.68617101, -1.10638904, 0.00000000, 0.00000000, - -1.10638904, 0.00000000, 2.21277807}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(52): { - tensor_t atom_dm{ - {2.21478492, -0.77829699, 0.00000000, 0.00000000, 0.00000000, - 0.35583557, 0.00000000, 0.00000000, 0.00000000, -0.14081376, - 0.00000000, 0.00000000, 0.00000000, 0.00928629, 0.00000000, - 0.00000000, 0.00000000, 0.03197589, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.77829699, 2.83037431, 0.00000000, 0.00000000, 0.00000000, - -1.46983781, 0.00000000, 0.00000000, 0.00000000, 0.59757825, - 0.00000000, 0.00000000, 0.00000000, -0.06769100, 0.00000000, - 0.00000000, 0.00000000, -0.10143657, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.42899544, 0.00000000, 0.00000000, - 0.00000000, -1.17032970, -0.00000000, -0.00000000, 0.00000000, - 0.43060865, 0.00000000, 0.00000000, 0.00000000, -0.01030236, - -0.00000000, -0.00000000, 0.00000000, -0.05127471, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.42899544, 0.00000000, - 0.00000000, -0.00000000, -1.17032970, -0.00000000, 0.00000000, - 0.00000000, 0.43060865, 0.00000000, 0.00000000, -0.00000000, - -0.01030236, -0.00000000, 0.00000000, -0.00000000, -0.05127471, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.42899544, - 0.00000000, -0.00000000, -0.00000000, -1.17032970, 0.00000000, - 0.00000000, 0.00000000, 0.43060865, 0.00000000, -0.00000000, - -0.00000000, -0.01030236, 0.00000000, -0.00000000, -0.00000000, - -0.05127471, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.35583557, -1.46983781, 0.00000000, 0.00000000, 0.00000000, - 3.33381447, 0.00000000, 0.00000000, 0.00000000, -1.60158123, - 0.00000000, 0.00000000, 0.00000000, 0.22399319, 0.00000000, - 0.00000000, 0.00000000, 0.26908705, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.17032970, -0.00000000, -0.00000000, - 0.00000000, 3.27562881, 0.00000000, 0.00000000, 0.00000000, - -1.63458085, -0.00000000, -0.00000000, 0.00000000, 0.10196969, - 0.00000000, 0.00000000, 0.00000000, 0.15919136, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.17032970, -0.00000000, - 0.00000000, 0.00000000, 3.27562881, 0.00000000, 0.00000000, - -0.00000000, -1.63458085, -0.00000000, 0.00000000, 0.00000000, - 0.10196969, 0.00000000, 0.00000000, 0.00000000, 0.15919136, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.17032970, - 0.00000000, 0.00000000, 0.00000000, 3.27562881, 0.00000000, - -0.00000000, -0.00000000, -1.63458085, 0.00000000, 0.00000000, - 0.00000000, 0.10196969, 0.00000000, 0.00000000, 0.00000000, - 0.15919136, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.14081376, 0.59757825, 0.00000000, 0.00000000, 0.00000000, - -1.60158123, 0.00000000, 0.00000000, 0.00000000, 3.02820290, - 0.00000000, 0.00000000, 0.00000000, -0.51334682, 0.00000000, - 0.00000000, 0.00000000, -0.51318129, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.43060865, 0.00000000, 0.00000000, - 0.00000000, -1.63458085, -0.00000000, -0.00000000, 0.00000000, - 2.95417361, 0.00000000, 0.00000000, 0.00000000, -0.28966072, - -0.00000000, -0.00000000, 0.00000000, -0.33902663, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.43060865, 0.00000000, - 0.00000000, -0.00000000, -1.63458085, -0.00000000, 0.00000000, - 0.00000000, 2.95417361, 0.00000000, 0.00000000, -0.00000000, - -0.28966072, -0.00000000, 0.00000000, -0.00000000, -0.33902663, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.43060865, - 0.00000000, -0.00000000, -0.00000000, -1.63458085, 0.00000000, - 0.00000000, 0.00000000, 2.95417361, 0.00000000, -0.00000000, - -0.00000000, -0.28966072, 0.00000000, -0.00000000, -0.00000000, - -0.33902663, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00928629, -0.06769100, 0.00000000, 0.00000000, 0.00000000, - 0.22399319, 0.00000000, 0.00000000, 0.00000000, -0.51334682, - 0.00000000, 0.00000000, 0.00000000, 0.66659174, 0.00000000, - 0.00000000, 0.00000000, 0.62986812, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.01030236, -0.00000000, -0.00000000, - 0.00000000, 0.10196969, 0.00000000, 0.00000000, 0.00000000, - -0.28966072, -0.00000000, -0.00000000, 0.00000000, 0.48648342, - 0.00000000, 0.00000000, 0.00000000, 0.43984996, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.01030236, -0.00000000, - 0.00000000, 0.00000000, 0.10196969, 0.00000000, 0.00000000, - -0.00000000, -0.28966072, -0.00000000, 0.00000000, 0.00000000, - 0.48648342, 0.00000000, 0.00000000, 0.00000000, 0.43984996, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01030236, - 0.00000000, 0.00000000, 0.00000000, 0.10196969, 0.00000000, - -0.00000000, -0.00000000, -0.28966072, 0.00000000, 0.00000000, - 0.00000000, 0.48648342, 0.00000000, 0.00000000, 0.00000000, - 0.43984996, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.03197589, -0.10143657, 0.00000000, 0.00000000, 0.00000000, - 0.26908705, 0.00000000, 0.00000000, 0.00000000, -0.51318129, - 0.00000000, 0.00000000, 0.00000000, 0.62986812, 0.00000000, - 0.00000000, 0.00000000, 0.59634358, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.05127471, -0.00000000, -0.00000000, - 0.00000000, 0.15919136, 0.00000000, 0.00000000, 0.00000000, - -0.33902663, -0.00000000, -0.00000000, 0.00000000, 0.43984996, - 0.00000000, 0.00000000, 0.00000000, 0.40027720, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.05127471, -0.00000000, - 0.00000000, 0.00000000, 0.15919136, 0.00000000, 0.00000000, - -0.00000000, -0.33902663, -0.00000000, 0.00000000, 0.00000000, - 0.43984996, 0.00000000, 0.00000000, 0.00000000, 0.40027720, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05127471, - 0.00000000, 0.00000000, 0.00000000, 0.15919136, 0.00000000, - -0.00000000, -0.00000000, -0.33902663, 0.00000000, 0.00000000, - 0.00000000, 0.43984996, 0.00000000, 0.00000000, 0.00000000, - 0.40027720, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.22817484, 0.00000000, 0.00000000, -1.11408742, - 0.00000000, -1.11408742, -0.71303117, -0.00000000, -0.00000000, - 0.35651558, -0.00000000, 0.35651558}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.68452453, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -2.13909351, -0.00000000, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.68452453, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.13909351, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.11408742, 0.00000000, 0.00000000, 2.22817484, - 0.00000000, -1.11408742, 0.35651558, -0.00000000, -0.00000000, - -0.71303117, -0.00000000, 0.35651558}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.68452453, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -2.13909351, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.11408742, 0.00000000, 0.00000000, -1.11408742, - 0.00000000, 2.22817484, 0.35651558, -0.00000000, -0.00000000, - 0.35651558, -0.00000000, -0.71303117}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.71303117, -0.00000000, -0.00000000, 0.35651558, - -0.00000000, 0.35651558, 2.22817484, 0.00000000, 0.00000000, - -1.11408742, 0.00000000, -1.11408742}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -2.13909351, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 6.68452453, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -2.13909351, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.68452453, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.35651558, -0.00000000, -0.00000000, -0.71303117, - -0.00000000, 0.35651558, -1.11408742, 0.00000000, 0.00000000, - 2.22817484, 0.00000000, -1.11408742}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -2.13909351, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.68452453, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.35651558, -0.00000000, -0.00000000, 0.35651558, - -0.00000000, -0.71303117, -1.11408742, 0.00000000, 0.00000000, - -1.11408742, 0.00000000, 2.22817484}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(53): { - tensor_t atom_dm{ - {2.21550422, -0.78142878, 0.00000000, 0.00000000, 0.00000000, - 0.36170902, 0.00000000, 0.00000000, 0.00000000, -0.14630777, - 0.00000000, 0.00000000, 0.00000000, 0.00903420, 0.00000000, - 0.00000000, 0.00000000, 0.03521849, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.78142878, 2.84338060, 0.00000000, 0.00000000, 0.00000000, - -1.49486456, 0.00000000, 0.00000000, 0.00000000, 0.61898610, - 0.00000000, 0.00000000, 0.00000000, -0.06923803, 0.00000000, - 0.00000000, 0.00000000, -0.11151985, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.43381454, 0.00000000, 0.00000000, - 0.00000000, -1.18788264, -0.00000000, -0.00000000, 0.00000000, - 0.45499996, 0.00000000, 0.00000000, 0.00000000, -0.02387778, - -0.00000000, -0.00000000, 0.00000000, -0.06693451, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.43381454, 0.00000000, - 0.00000000, -0.00000000, -1.18788264, -0.00000000, 0.00000000, - 0.00000000, 0.45499996, 0.00000000, 0.00000000, -0.00000000, - -0.02387778, -0.00000000, 0.00000000, -0.00000000, -0.06693451, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.43381454, - 0.00000000, -0.00000000, -0.00000000, -1.18788264, 0.00000000, - 0.00000000, 0.00000000, 0.45499996, 0.00000000, -0.00000000, - -0.00000000, -0.02387778, 0.00000000, -0.00000000, -0.00000000, - -0.06693451, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.36170902, -1.49486456, 0.00000000, 0.00000000, 0.00000000, - 3.38412886, 0.00000000, 0.00000000, 0.00000000, -1.66269476, - 0.00000000, 0.00000000, 0.00000000, 0.22976594, 0.00000000, - 0.00000000, 0.00000000, 0.30052614, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.18788264, -0.00000000, -0.00000000, - 0.00000000, 3.34302384, 0.00000000, 0.00000000, 0.00000000, - -1.73689318, -0.00000000, -0.00000000, 0.00000000, 0.16121273, - 0.00000000, 0.00000000, 0.00000000, 0.21441391, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.18788264, -0.00000000, - 0.00000000, 0.00000000, 3.34302384, 0.00000000, 0.00000000, - -0.00000000, -1.73689318, -0.00000000, 0.00000000, 0.00000000, - 0.16121273, 0.00000000, 0.00000000, 0.00000000, 0.21441391, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.18788264, - 0.00000000, 0.00000000, 0.00000000, 3.34302384, 0.00000000, - -0.00000000, -0.00000000, -1.73689318, 0.00000000, 0.00000000, - 0.00000000, 0.16121273, 0.00000000, 0.00000000, 0.00000000, - 0.21441391, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.14630777, 0.61898610, 0.00000000, 0.00000000, 0.00000000, - -1.66269476, 0.00000000, 0.00000000, 0.00000000, 3.10097057, - 0.00000000, 0.00000000, 0.00000000, -0.51979615, 0.00000000, - 0.00000000, 0.00000000, -0.57283017, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.45499996, 0.00000000, 0.00000000, - 0.00000000, -1.73689318, -0.00000000, -0.00000000, 0.00000000, - 3.11498295, 0.00000000, 0.00000000, 0.00000000, -0.42257805, - -0.00000000, -0.00000000, 0.00000000, -0.46311260, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.45499996, 0.00000000, - 0.00000000, -0.00000000, -1.73689318, -0.00000000, 0.00000000, - 0.00000000, 3.11498295, 0.00000000, 0.00000000, -0.00000000, - -0.42257805, -0.00000000, 0.00000000, -0.00000000, -0.46311260, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.45499996, - 0.00000000, -0.00000000, -0.00000000, -1.73689318, 0.00000000, - 0.00000000, 0.00000000, 3.11498295, 0.00000000, -0.00000000, - -0.00000000, -0.42257805, 0.00000000, -0.00000000, -0.00000000, - -0.46311260, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00903420, -0.06923803, 0.00000000, 0.00000000, 0.00000000, - 0.22976594, 0.00000000, 0.00000000, 0.00000000, -0.51979615, - 0.00000000, 0.00000000, 0.00000000, 0.60961541, 0.00000000, - 0.00000000, 0.00000000, 0.63935064, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.02387778, -0.00000000, -0.00000000, - 0.00000000, 0.16121273, 0.00000000, 0.00000000, 0.00000000, - -0.42257805, -0.00000000, -0.00000000, 0.00000000, 0.61296816, - 0.00000000, 0.00000000, 0.00000000, 0.56123189, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.02387778, -0.00000000, - 0.00000000, 0.00000000, 0.16121273, 0.00000000, 0.00000000, - -0.00000000, -0.42257805, -0.00000000, 0.00000000, 0.00000000, - 0.61296816, 0.00000000, 0.00000000, 0.00000000, 0.56123189, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.02387778, - 0.00000000, 0.00000000, 0.00000000, 0.16121273, 0.00000000, - -0.00000000, -0.00000000, -0.42257805, 0.00000000, 0.00000000, - 0.00000000, 0.61296816, 0.00000000, 0.00000000, 0.00000000, - 0.56123189, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.03521849, -0.11151985, 0.00000000, 0.00000000, 0.00000000, - 0.30052614, 0.00000000, 0.00000000, 0.00000000, -0.57283017, - 0.00000000, 0.00000000, 0.00000000, 0.63935064, 0.00000000, - 0.00000000, 0.00000000, 0.67180747, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.06693451, -0.00000000, -0.00000000, - 0.00000000, 0.21441391, 0.00000000, 0.00000000, 0.00000000, - -0.46311260, -0.00000000, -0.00000000, 0.00000000, 0.56123189, - 0.00000000, 0.00000000, 0.00000000, 0.51643466, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.06693451, -0.00000000, - 0.00000000, 0.00000000, 0.21441391, 0.00000000, 0.00000000, - -0.00000000, -0.46311260, -0.00000000, 0.00000000, 0.00000000, - 0.56123189, 0.00000000, 0.00000000, 0.00000000, 0.51643466, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06693451, - 0.00000000, 0.00000000, 0.00000000, 0.21441391, 0.00000000, - -0.00000000, -0.00000000, -0.46311260, 0.00000000, 0.00000000, - 0.00000000, 0.56123189, 0.00000000, 0.00000000, 0.00000000, - 0.51643466, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.24173297, 0.00000000, 0.00000000, -1.12086648, - 0.00000000, -1.12086648, -0.73613909, -0.00000000, -0.00000000, - 0.36806955, -0.00000000, 0.36806955}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.72519890, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -2.20841727, -0.00000000, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.72519890, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.20841727, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.12086648, 0.00000000, 0.00000000, 2.24173297, - 0.00000000, -1.12086648, 0.36806955, -0.00000000, -0.00000000, - -0.73613909, -0.00000000, 0.36806955}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.72519890, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -2.20841727, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.12086648, 0.00000000, 0.00000000, -1.12086648, - 0.00000000, 2.24173297, 0.36806955, -0.00000000, -0.00000000, - 0.36806955, -0.00000000, -0.73613909}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.73613909, -0.00000000, -0.00000000, 0.36806955, - -0.00000000, 0.36806955, 2.24173297, 0.00000000, 0.00000000, - -1.12086648, 0.00000000, -1.12086648}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -2.20841727, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 6.72519890, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -2.20841727, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.72519890, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.36806955, -0.00000000, -0.00000000, -0.73613909, - -0.00000000, 0.36806955, -1.12086648, 0.00000000, 0.00000000, - 2.24173297, 0.00000000, -1.12086648}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -2.20841727, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.72519890, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.36806955, -0.00000000, -0.00000000, 0.36806955, - -0.00000000, -0.73613909, -1.12086648, 0.00000000, 0.00000000, - -1.12086648, 0.00000000, 2.24173297}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(54): { - tensor_t atom_dm{ - {2.21665183, -0.78509501, 0.00000000, 0.00000000, 0.00000000, - 0.36750757, 0.00000000, 0.00000000, 0.00000000, -0.15202891, - 0.00000000, 0.00000000, 0.00000000, 0.00948581, 0.00000000, - 0.00000000, 0.00000000, 0.03784334, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.78509501, 2.85463073, 0.00000000, 0.00000000, 0.00000000, - -1.51813840, 0.00000000, 0.00000000, 0.00000000, 0.63996055, - 0.00000000, 0.00000000, 0.00000000, -0.07260442, 0.00000000, - 0.00000000, 0.00000000, -0.11847973, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.44235790, 0.00000000, 0.00000000, - 0.00000000, -1.21082411, -0.00000000, -0.00000000, 0.00000000, - 0.48288717, 0.00000000, 0.00000000, 0.00000000, -0.04187427, - -0.00000000, -0.00000000, 0.00000000, -0.08207633, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.44235790, 0.00000000, - 0.00000000, -0.00000000, -1.21082411, -0.00000000, 0.00000000, - 0.00000000, 0.48288717, 0.00000000, 0.00000000, -0.00000000, - -0.04187427, -0.00000000, 0.00000000, -0.00000000, -0.08207633, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.44235790, - 0.00000000, -0.00000000, -0.00000000, -1.21082411, 0.00000000, - 0.00000000, 0.00000000, 0.48288717, 0.00000000, -0.00000000, - -0.00000000, -0.04187427, 0.00000000, -0.00000000, -0.00000000, - -0.08207633, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.36750757, -1.51813840, 0.00000000, 0.00000000, 0.00000000, - 3.43898669, 0.00000000, 0.00000000, 0.00000000, -1.72821985, - 0.00000000, 0.00000000, 0.00000000, 0.24428139, 0.00000000, - 0.00000000, 0.00000000, 0.32612766, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.21082411, -0.00000000, -0.00000000, - 0.00000000, 3.41114952, 0.00000000, 0.00000000, 0.00000000, - -1.84233356, -0.00000000, -0.00000000, 0.00000000, 0.23377589, - 0.00000000, 0.00000000, 0.00000000, 0.26828432, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.21082411, -0.00000000, - 0.00000000, 0.00000000, 3.41114952, 0.00000000, 0.00000000, - -0.00000000, -1.84233356, -0.00000000, 0.00000000, 0.00000000, - 0.23377589, 0.00000000, 0.00000000, 0.00000000, 0.26828432, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.21082411, - 0.00000000, 0.00000000, 0.00000000, 3.41114952, 0.00000000, - -0.00000000, -0.00000000, -1.84233356, 0.00000000, 0.00000000, - 0.00000000, 0.23377589, 0.00000000, 0.00000000, 0.00000000, - 0.26828432, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.15202891, 0.63996055, 0.00000000, 0.00000000, 0.00000000, - -1.72821985, 0.00000000, 0.00000000, 0.00000000, 3.16846239, - 0.00000000, 0.00000000, 0.00000000, -0.53346449, 0.00000000, - 0.00000000, 0.00000000, -0.61192237, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.48288717, 0.00000000, 0.00000000, - 0.00000000, -1.84233356, -0.00000000, -0.00000000, 0.00000000, - 3.29619370, 0.00000000, 0.00000000, 0.00000000, -0.58401292, - -0.00000000, -0.00000000, 0.00000000, -0.58449578, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.48288717, 0.00000000, - 0.00000000, -0.00000000, -1.84233356, -0.00000000, 0.00000000, - 0.00000000, 3.29619370, 0.00000000, 0.00000000, -0.00000000, - -0.58401292, -0.00000000, 0.00000000, -0.00000000, -0.58449578, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.48288717, - 0.00000000, -0.00000000, -0.00000000, -1.84233356, 0.00000000, - 0.00000000, 0.00000000, 3.29619370, 0.00000000, -0.00000000, - -0.00000000, -0.58401292, 0.00000000, -0.00000000, -0.00000000, - -0.58449578, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00948581, -0.07260442, 0.00000000, 0.00000000, 0.00000000, - 0.24428139, 0.00000000, 0.00000000, 0.00000000, -0.53346449, - 0.00000000, 0.00000000, 0.00000000, 0.58482095, 0.00000000, - 0.00000000, 0.00000000, 0.64573207, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.04187427, -0.00000000, -0.00000000, - 0.00000000, 0.23377589, 0.00000000, 0.00000000, 0.00000000, - -0.58401292, -0.00000000, -0.00000000, 0.00000000, 0.76680830, - 0.00000000, 0.00000000, 0.00000000, 0.68430394, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.04187427, -0.00000000, - 0.00000000, 0.00000000, 0.23377589, 0.00000000, 0.00000000, - -0.00000000, -0.58401292, -0.00000000, 0.00000000, 0.00000000, - 0.76680830, 0.00000000, 0.00000000, 0.00000000, 0.68430394, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04187427, - 0.00000000, 0.00000000, 0.00000000, 0.23377589, 0.00000000, - -0.00000000, -0.00000000, -0.58401292, 0.00000000, 0.00000000, - 0.00000000, 0.76680830, 0.00000000, 0.00000000, 0.00000000, - 0.68430394, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.03784334, -0.11847973, 0.00000000, 0.00000000, 0.00000000, - 0.32612766, 0.00000000, 0.00000000, 0.00000000, -0.61192237, - 0.00000000, 0.00000000, 0.00000000, 0.64573207, 0.00000000, - 0.00000000, 0.00000000, 0.71417482, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.08207633, -0.00000000, -0.00000000, - 0.00000000, 0.26828432, 0.00000000, 0.00000000, 0.00000000, - -0.58449578, -0.00000000, -0.00000000, 0.00000000, 0.68430394, - 0.00000000, 0.00000000, 0.00000000, 0.61263142, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.08207633, -0.00000000, - 0.00000000, 0.00000000, 0.26828432, 0.00000000, 0.00000000, - -0.00000000, -0.58449578, -0.00000000, 0.00000000, 0.00000000, - 0.68430394, 0.00000000, 0.00000000, 0.00000000, 0.61263142, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.08207633, - 0.00000000, 0.00000000, 0.00000000, 0.26828432, 0.00000000, - -0.00000000, -0.00000000, -0.58449578, 0.00000000, 0.00000000, - 0.00000000, 0.68430394, 0.00000000, 0.00000000, 0.00000000, - 0.61263142, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.25750691, 0.00000000, 0.00000000, -1.12875346, - 0.00000000, -1.12875346, -0.76244582, -0.00000000, -0.00000000, - 0.38122291, -0.00000000, 0.38122291}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.77252073, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -2.28733746, -0.00000000, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.77252073, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.28733746, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.12875346, 0.00000000, 0.00000000, 2.25750691, - 0.00000000, -1.12875346, 0.38122291, -0.00000000, -0.00000000, - -0.76244582, -0.00000000, 0.38122291}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.77252073, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -2.28733746, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.12875346, 0.00000000, 0.00000000, -1.12875346, - 0.00000000, 2.25750691, 0.38122291, -0.00000000, -0.00000000, - 0.38122291, -0.00000000, -0.76244582}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.76244582, -0.00000000, -0.00000000, 0.38122291, - -0.00000000, 0.38122291, 2.25750691, 0.00000000, 0.00000000, - -1.12875346, 0.00000000, -1.12875346}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -2.28733746, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 6.77252073, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -2.28733746, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.77252073, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.38122291, -0.00000000, -0.00000000, -0.76244582, - -0.00000000, 0.38122291, -1.12875346, 0.00000000, 0.00000000, - 2.25750691, 0.00000000, -1.12875346}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -2.28733746, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.77252073, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.38122291, -0.00000000, -0.00000000, 0.38122291, - -0.00000000, -0.76244582, -1.12875346, 0.00000000, 0.00000000, - -1.12875346, 0.00000000, 2.25750691}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(55): { - tensor_t atom_dm{ - {2.22407046, -0.81887176, 0.43086616, -0.18717842, 0.05651262, - -0.00083551, -0.00458178, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.81887176, 3.00530673, -1.76994742, 0.79139323, -0.23550506, - 0.00322577, 0.02359656, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.43086616, -1.76994742, 3.82417963, -2.06678283, 0.66901224, - -0.00788203, -0.05974794, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.18717842, 0.79139323, -2.06678283, 3.50389850, -1.32469795, - 0.02228067, 0.14112979, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.05651262, -0.23550506, 0.66901224, -1.32469795, 2.55144943, - -0.04099468, -0.22648695, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.00083551, 0.00322577, -0.00788203, 0.02228067, -0.04099468, - 0.04856984, 0.20603363, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.00458178, 0.02359656, -0.05974794, 0.14112979, -0.22648695, - 0.20603363, 0.87522861, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.40060456, 0.00000000, 0.00000000, - -1.13672271, -0.00000000, -0.00000000, 0.44615062, 0.00000000, - 0.00000000, 0.03166618, 0.00000000, 0.00000000, -0.14216828, - -0.00000000, -0.00000000, -0.01731101, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.40060456, 0.00000000, - -0.00000000, -1.13672271, -0.00000000, 0.00000000, 0.44615062, - 0.00000000, 0.00000000, 0.03166618, 0.00000000, -0.00000000, - -0.14216828, -0.00000000, -0.00000000, -0.01731101, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40060456, - -0.00000000, -0.00000000, -1.13672271, 0.00000000, 0.00000000, - 0.44615062, 0.00000000, 0.00000000, 0.03166618, -0.00000000, - -0.00000000, -0.14216828, -0.00000000, -0.00000000, -0.01731101, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.13672271, -0.00000000, -0.00000000, - 3.32867390, 0.00000000, 0.00000000, -1.83675886, -0.00000000, - -0.00000000, 0.11543046, 0.00000000, 0.00000000, 0.37245395, - 0.00000000, 0.00000000, 0.11260143, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -1.13672271, -0.00000000, - 0.00000000, 3.32867390, 0.00000000, -0.00000000, -1.83675886, - -0.00000000, 0.00000000, 0.11543046, 0.00000000, 0.00000000, - 0.37245395, 0.00000000, 0.00000000, 0.11260143, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.13672271, - 0.00000000, 0.00000000, 3.32867390, -0.00000000, -0.00000000, - -1.83675886, 0.00000000, 0.00000000, 0.11543046, 0.00000000, - 0.00000000, 0.37245395, 0.00000000, 0.00000000, 0.11260143, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.44615062, 0.00000000, 0.00000000, - -1.83675886, -0.00000000, -0.00000000, 3.48522749, 0.00000000, - 0.00000000, -0.43259442, -0.00000000, -0.00000000, -0.74637083, - -0.00000000, -0.00000000, -0.28661273, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.44615062, 0.00000000, - -0.00000000, -1.83675886, -0.00000000, 0.00000000, 3.48522749, - 0.00000000, -0.00000000, -0.43259442, -0.00000000, -0.00000000, - -0.74637083, -0.00000000, -0.00000000, -0.28661273, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.44615062, - -0.00000000, -0.00000000, -1.83675886, 0.00000000, 0.00000000, - 3.48522749, -0.00000000, -0.00000000, -0.43259442, -0.00000000, - -0.00000000, -0.74637083, -0.00000000, -0.00000000, -0.28661273, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.03166618, 0.00000000, 0.00000000, - 0.11543046, 0.00000000, 0.00000000, -0.43259442, -0.00000000, - -0.00000000, 0.26269003, 0.00000000, 0.00000000, 0.44511834, - 0.00000000, 0.00000000, 0.17557601, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.03166618, 0.00000000, - 0.00000000, 0.11543046, 0.00000000, -0.00000000, -0.43259442, - -0.00000000, 0.00000000, 0.26269003, 0.00000000, 0.00000000, - 0.44511834, 0.00000000, 0.00000000, 0.17557601, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03166618, - 0.00000000, 0.00000000, 0.11543046, -0.00000000, -0.00000000, - -0.43259442, 0.00000000, 0.00000000, 0.26269003, 0.00000000, - 0.00000000, 0.44511834, 0.00000000, 0.00000000, 0.17557601, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.14216828, -0.00000000, -0.00000000, - 0.37245395, 0.00000000, 0.00000000, -0.74637083, -0.00000000, - -0.00000000, 0.44511834, 0.00000000, 0.00000000, 0.77528693, - 0.00000000, 0.00000000, 0.30186322, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.14216828, -0.00000000, - 0.00000000, 0.37245395, 0.00000000, -0.00000000, -0.74637083, - -0.00000000, 0.00000000, 0.44511834, 0.00000000, 0.00000000, - 0.77528693, 0.00000000, 0.00000000, 0.30186322, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.14216828, - 0.00000000, 0.00000000, 0.37245395, -0.00000000, -0.00000000, - -0.74637083, 0.00000000, 0.00000000, 0.44511834, 0.00000000, - 0.00000000, 0.77528693, 0.00000000, 0.00000000, 0.30186322, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.01731101, -0.00000000, -0.00000000, - 0.11260143, 0.00000000, 0.00000000, -0.28661273, -0.00000000, - -0.00000000, 0.17557601, 0.00000000, 0.00000000, 0.30186322, - 0.00000000, 0.00000000, 0.11826600, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.01731101, -0.00000000, - 0.00000000, 0.11260143, 0.00000000, -0.00000000, -0.28661273, - -0.00000000, 0.00000000, 0.17557601, 0.00000000, 0.00000000, - 0.30186322, 0.00000000, 0.00000000, 0.11826600, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01731101, - 0.00000000, 0.00000000, 0.11260143, -0.00000000, -0.00000000, - -0.28661273, 0.00000000, 0.00000000, 0.17557601, 0.00000000, - 0.00000000, 0.30186322, 0.00000000, 0.00000000, 0.11826600, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.27159306, 0.00000000, 0.00000000, -1.13579653, 0.00000000, - -1.13579653, -0.78546095, -0.00000000, -0.00000000, 0.39273047, - -0.00000000, 0.39273047}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.81477917, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -2.35638285, -0.00000000, -0.00000000, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.81477917, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -2.35638285, -0.00000000, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -1.13579653, 0.00000000, 0.00000000, 2.27159306, 0.00000000, - -1.13579653, 0.39273047, -0.00000000, -0.00000000, -0.78546095, - -0.00000000, 0.39273047}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.81477917, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -2.35638285, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -1.13579653, 0.00000000, 0.00000000, -1.13579653, 0.00000000, - 2.27159306, 0.39273047, -0.00000000, -0.00000000, 0.39273047, - -0.00000000, -0.78546095}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.78546095, -0.00000000, -0.00000000, 0.39273047, -0.00000000, - 0.39273047, 2.27159306, 0.00000000, 0.00000000, -1.13579653, - 0.00000000, -1.13579653}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -2.35638285, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 6.81477917, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -2.35638285, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 6.81477917, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.39273047, -0.00000000, -0.00000000, -0.78546095, -0.00000000, - 0.39273047, -1.13579653, 0.00000000, 0.00000000, 2.27159306, - 0.00000000, -1.13579653}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.35638285, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.81477917, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.39273047, -0.00000000, -0.00000000, 0.39273047, -0.00000000, - -0.78546095, -1.13579653, 0.00000000, 0.00000000, -1.13579653, - 0.00000000, 2.27159306}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - default: { - throw std::out_of_range("Atomic Density not available for Z"); - } - } -} - -} // namespace chemcache diff --git a/experimental/src/chemcache/atomic_densities/6-31g.cpp b/experimental/src/chemcache/atomic_densities/6-31g.cpp deleted file mode 100644 index aff7a184..00000000 --- a/experimental/src/chemcache/atomic_densities/6-31g.cpp +++ /dev/null @@ -1,2552 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -/* - * This file is autogenerated by: generate_densities.py - * - * NOTE: Any modifications made in this file will be lost next time - * generate_densities.py is run. - */ - -#include "atomic_densities.hpp" -#include - -namespace chemcache { - -using atomic_basis_pt = simde::AtomicBasisSetFromZ; -using atomic_den_pt = simde::AtomDenFromZ; -using atomic_den_t = simde::type::el_density; -using tensor_t = simde::type::tensor; -using atomic_bs_t = simde::type::atomic_basis_set; -using ao_bs_t = simde::type::ao_basis_set; -using aos_t = simde::type::ao_space; - -static constexpr auto module_desc = R"( -6-31g atomic densities ---------------------------------- - -This module returns precomputed atomic densities in this basis set. -This module was autogenerated. -)"; - -MODULE_CTOR(six_dash_31g_atom_dm) { - description(module_desc); - satisfies_property_type(); - add_submodule("AO Basis"); -} - -MODULE_RUN(six_dash_31g_atom_dm) { - const auto& [Z] = atomic_den_pt::unwrap_inputs(inputs); - auto& ao_mod = submods.at("AO Basis"); - auto atom_bs = ao_mod.run_as(Z); - // convert atomic_basis_set -> ao_basis_set -> ao_space - ao_bs_t ao_bs; - ao_bs.add_center(atom_bs); - aos_t aos(ao_bs); - auto rv = results(); - - switch(Z) { - case(1): { - tensor_t atom_dm{{0.18269721, 0.28443345}, - {0.28443345, 0.44282224}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(2): { - tensor_t atom_dm{{0.70112023, 0.60816932}, - {0.60816932, 0.52754136}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(3): { - tensor_t atom_dm{ - {2.03012448, -0.04058372, 0.00000000, 0.00000000, 0.00000000, - -0.13414098, 0.00000000, 0.00000000, 0.00000000}, - {-0.04058372, 0.15402939, 0.00000000, 0.00000000, 0.00000000, - 0.25328705, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.13414098, 0.25328705, 0.00000000, 0.00000000, 0.00000000, - 0.41875690, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(4): { - tensor_t atom_dm{ - {2.09114622, -0.09637307, 0.00000000, 0.00000000, 0.00000000, - -0.34982363, 0.00000000, 0.00000000, 0.00000000}, - {-0.09637307, 0.16729431, 0.00000000, 0.00000000, 0.00000000, - 0.43931476, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.34982363, 0.43931476, 0.00000000, 0.00000000, 0.00000000, - 1.15823849, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(5): { - tensor_t atom_dm{ - {2.09518671, -0.14374228, 0.00000000, 0.00000000, 0.00000000, - -0.32329742, 0.00000000, 0.00000000, 0.00000000}, - {-0.14374228, 0.30503210, 0.00000000, 0.00000000, 0.00000000, - 0.52416047, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.11715891, 0.00000000, 0.00000000, - 0.00000000, 0.10205005, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.11715891, 0.00000000, - 0.00000000, 0.00000000, 0.10205005, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.11715891, - 0.00000000, 0.00000000, 0.00000000, 0.10205005}, - {-0.32329742, 0.52416047, 0.00000000, 0.00000000, 0.00000000, - 0.90357680, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.10205005, 0.00000000, 0.00000000, - 0.00000000, 0.08888963, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.10205005, 0.00000000, - 0.00000000, 0.00000000, 0.08888963, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.10205005, - 0.00000000, 0.00000000, 0.00000000, 0.08888963}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(6): { - tensor_t atom_dm{ - {2.08938365, -0.17444484, 0.00000000, 0.00000000, 0.00000000, - -0.28441595, 0.00000000, 0.00000000, 0.00000000}, - {-0.17444484, 0.44221456, 0.00000000, 0.00000000, 0.00000000, - 0.56692823, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.27847393, 0.00000000, 0.00000000, - 0.00000000, 0.20640694, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.27847393, 0.00000000, - 0.00000000, 0.00000000, 0.20640694, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.27847393, - 0.00000000, 0.00000000, 0.00000000, 0.20640694}, - {-0.28441595, 0.56692823, 0.00000000, 0.00000000, 0.00000000, - 0.72864167, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.20640694, 0.00000000, 0.00000000, - 0.00000000, 0.15299035, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.20640694, 0.00000000, - 0.00000000, 0.00000000, 0.15299035, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20640694, - 0.00000000, 0.00000000, 0.00000000, 0.15299035}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(7): { - tensor_t atom_dm{ - {2.08762791, -0.19651731, 0.00000000, 0.00000000, 0.00000000, - -0.26450633, 0.00000000, 0.00000000, 0.00000000}, - {-0.19651731, 0.54346305, 0.00000000, 0.00000000, 0.00000000, - 0.58736420, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.45677976, 0.00000000, 0.00000000, - 0.00000000, 0.31451874, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.45677976, 0.00000000, - 0.00000000, 0.00000000, 0.31451874, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.45677976, - 0.00000000, 0.00000000, 0.00000000, 0.31451874}, - {-0.26450633, 0.58736420, 0.00000000, 0.00000000, 0.00000000, - 0.63615850, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.31451874, 0.00000000, 0.00000000, - 0.00000000, 0.21656397, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.31451874, 0.00000000, - 0.00000000, 0.00000000, 0.21656397, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31451874, - 0.00000000, 0.00000000, 0.00000000, 0.21656397}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(8): { - tensor_t atom_dm{ - {2.09261376, -0.21864494, 0.00000000, 0.00000000, 0.00000000, - -0.25894505, 0.00000000, 0.00000000, 0.00000000}, - {-0.21864494, 0.61469296, 0.00000000, 0.00000000, 0.00000000, - 0.59376175, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.64037418, 0.00000000, 0.00000000, - 0.00000000, 0.41836429, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.64037418, 0.00000000, - 0.00000000, 0.00000000, 0.41836429, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.64037418, - 0.00000000, 0.00000000, 0.00000000, 0.41836429}, - {-0.25894505, 0.59376175, 0.00000000, 0.00000000, 0.00000000, - 0.57467468, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.41836429, 0.00000000, 0.00000000, - 0.00000000, 0.27332251, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.41836429, 0.00000000, - 0.00000000, 0.00000000, 0.27332251, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.41836429, - 0.00000000, 0.00000000, 0.00000000, 0.27332251}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(9): { - tensor_t atom_dm{ - {2.09889066, -0.22052462, 0.00000000, 0.00000000, 0.00000000, - -0.27420690, 0.00000000, 0.00000000, 0.00000000}, - {-0.22052462, 0.58645017, 0.00000000, 0.00000000, 0.00000000, - 0.59585376, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.78650757, 0.00000000, 0.00000000, - 0.00000000, 0.52723574, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.78650757, 0.00000000, - 0.00000000, 0.00000000, 0.52723574, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.78650757, - 0.00000000, 0.00000000, 0.00000000, 0.52723574}, - {-0.27420690, 0.59585376, 0.00000000, 0.00000000, 0.00000000, - 0.60665551, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.52723574, 0.00000000, 0.00000000, - 0.00000000, 0.35343274, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.52723574, 0.00000000, - 0.00000000, 0.00000000, 0.35343274, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52723574, - 0.00000000, 0.00000000, 0.00000000, 0.35343274}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(10): { - tensor_t atom_dm{ - {2.10194953, -0.22714548, 0.00000000, 0.00000000, 0.00000000, - -0.27610757, 0.00000000, 0.00000000, 0.00000000}, - {-0.22714548, 0.59606373, 0.00000000, 0.00000000, 0.00000000, - 0.59832763, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.95287394, 0.00000000, 0.00000000, - 0.00000000, 0.63408182, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.95287394, 0.00000000, - 0.00000000, 0.00000000, 0.63408182, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.95287394, - 0.00000000, 0.00000000, 0.00000000, 0.63408182}, - {-0.27610757, 0.59832763, 0.00000000, 0.00000000, 0.00000000, - 0.60174807, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.63408182, 0.00000000, 0.00000000, - 0.00000000, 0.42194433, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.63408182, 0.00000000, - 0.00000000, 0.00000000, 0.42194433, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.63408182, - 0.00000000, 0.00000000, 0.00000000, 0.42194433}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(11): { - tensor_t atom_dm{ - {2.11370419, -0.49434519, 0.00000000, 0.00000000, 0.00000000, - 0.01671903, 0.00000000, 0.00000000, 0.00000000, 0.01861954, - 0.00000000, 0.00000000, 0.00000000}, - {-0.49434519, 2.15006827, 0.00000000, 0.00000000, 0.00000000, - -0.10603037, 0.00000000, 0.00000000, 0.00000000, -0.09887111, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.99266037, 0.00000000, 0.00000000, - 0.00000000, 0.02009211, 0.00000000, 0.00000000, 0.00000000, - -0.00293043, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.99266037, 0.00000000, - 0.00000000, 0.00000000, 0.02009211, 0.00000000, 0.00000000, - -0.00000000, -0.00293043, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99266037, - 0.00000000, 0.00000000, 0.00000000, 0.02009211, 0.00000000, - -0.00000000, -0.00000000, -0.00293043}, - {0.01671903, -0.10603037, 0.00000000, 0.00000000, 0.00000000, - 0.24134607, 0.00000000, 0.00000000, 0.00000000, 0.27466501, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02009211, 0.00000000, 0.00000000, - 0.00000000, 0.00020259, 0.00000000, 0.00000000, 0.00000000, - -0.00002955, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02009211, 0.00000000, - 0.00000000, 0.00000000, 0.00020259, 0.00000000, 0.00000000, - -0.00000000, -0.00002955, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02009211, - 0.00000000, 0.00000000, 0.00000000, 0.00020259, 0.00000000, - -0.00000000, -0.00000000, -0.00002955}, - {0.01861954, -0.09887111, 0.00000000, 0.00000000, 0.00000000, - 0.27466501, 0.00000000, 0.00000000, 0.00000000, 0.31282042, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00293043, -0.00000000, -0.00000000, - 0.00000000, -0.00002955, -0.00000000, -0.00000000, 0.00000000, - 0.00000431, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00293043, -0.00000000, - 0.00000000, -0.00000000, -0.00002955, -0.00000000, 0.00000000, - 0.00000000, 0.00000431, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00293043, - 0.00000000, -0.00000000, -0.00000000, -0.00002955, 0.00000000, - 0.00000000, 0.00000000, 0.00000431}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(12): { - tensor_t atom_dm{ - {2.12462115, -0.52797096, 0.00000000, 0.00000000, 0.00000000, - 0.04120792, 0.00000000, 0.00000000, 0.00000000, 0.05355548, - 0.00000000, 0.00000000, 0.00000000}, - {-0.52797096, 2.24080563, 0.00000000, 0.00000000, 0.00000000, - -0.24760882, 0.00000000, 0.00000000, 0.00000000, -0.27500828, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.98049259, 0.00000000, 0.00000000, - 0.00000000, 0.04547735, 0.00000000, 0.00000000, 0.00000000, - -0.01277885, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.98049259, 0.00000000, - 0.00000000, 0.00000000, 0.04547735, 0.00000000, 0.00000000, - -0.00000000, -0.01277885, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98049259, - 0.00000000, 0.00000000, 0.00000000, 0.04547735, 0.00000000, - -0.00000000, -0.00000000, -0.01277885}, - {0.04120792, -0.24760882, 0.00000000, 0.00000000, 0.00000000, - 0.52905930, 0.00000000, 0.00000000, 0.00000000, 0.56826481, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.04547735, 0.00000000, 0.00000000, - 0.00000000, 0.00104428, 0.00000000, 0.00000000, 0.00000000, - -0.00029344, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.04547735, 0.00000000, - 0.00000000, 0.00000000, 0.00104428, 0.00000000, 0.00000000, - -0.00000000, -0.00029344, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04547735, - 0.00000000, 0.00000000, 0.00000000, 0.00104428, 0.00000000, - -0.00000000, -0.00000000, -0.00029344}, - {0.05355548, -0.27500828, 0.00000000, 0.00000000, 0.00000000, - 0.56826481, 0.00000000, 0.00000000, 0.00000000, 0.61043956, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.01277885, -0.00000000, -0.00000000, - 0.00000000, -0.00029344, -0.00000000, -0.00000000, 0.00000000, - 0.00008245, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.01277885, -0.00000000, - 0.00000000, -0.00000000, -0.00029344, -0.00000000, 0.00000000, - 0.00000000, 0.00008245, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01277885, - 0.00000000, -0.00000000, -0.00000000, -0.00029344, 0.00000000, - 0.00000000, 0.00000000, 0.00008245}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(13): { - tensor_t atom_dm{ - {2.13445866, -0.55387399, 0.00000000, 0.00000000, 0.00000000, - 0.06687368, 0.00000000, 0.00000000, 0.00000000, 0.05141716, - 0.00000000, 0.00000000, 0.00000000}, - {-0.55387399, 2.28521007, 0.00000000, 0.00000000, 0.00000000, - -0.36278384, 0.00000000, 0.00000000, 0.00000000, -0.24191748, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.99217823, 0.00000000, 0.00000000, - 0.00000000, 0.00497469, 0.00000000, 0.00000000, 0.00000000, - -0.04552572, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.99217823, 0.00000000, - 0.00000000, 0.00000000, 0.00497469, 0.00000000, 0.00000000, - -0.00000000, -0.04552572, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99217823, - 0.00000000, 0.00000000, 0.00000000, 0.00497469, 0.00000000, - -0.00000000, -0.00000000, -0.04552572}, - {0.06687368, -0.36278384, 0.00000000, 0.00000000, 0.00000000, - 0.87320626, 0.00000000, 0.00000000, 0.00000000, 0.55229566, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00497469, 0.00000000, 0.00000000, - 0.00000000, 0.10492279, 0.00000000, 0.00000000, 0.00000000, - 0.10334563, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00497469, 0.00000000, - 0.00000000, 0.00000000, 0.10492279, 0.00000000, 0.00000000, - 0.00000000, 0.10334563, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00497469, - 0.00000000, 0.00000000, 0.00000000, 0.10492279, 0.00000000, - 0.00000000, 0.00000000, 0.10334563}, - {0.05141716, -0.24191748, 0.00000000, 0.00000000, 0.00000000, - 0.55229566, 0.00000000, 0.00000000, 0.00000000, 0.34941343, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.04552572, -0.00000000, -0.00000000, - 0.00000000, 0.10334563, 0.00000000, 0.00000000, 0.00000000, - 0.10306869, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.04552572, -0.00000000, - 0.00000000, 0.00000000, 0.10334563, 0.00000000, 0.00000000, - 0.00000000, 0.10306869, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04552572, - 0.00000000, 0.00000000, 0.00000000, 0.10334563, 0.00000000, - 0.00000000, 0.00000000, 0.10306869}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(14): { - tensor_t atom_dm{ - {2.14314423, -0.57605207, 0.00000000, 0.00000000, 0.00000000, - 0.07706892, 0.00000000, 0.00000000, 0.00000000, 0.05843036, - 0.00000000, 0.00000000, 0.00000000}, - {-0.57605207, 2.32088566, 0.00000000, 0.00000000, 0.00000000, - -0.40002369, 0.00000000, 0.00000000, 0.00000000, -0.26178464, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.00970621, 0.00000000, 0.00000000, - 0.00000000, -0.04906751, -0.00000000, -0.00000000, 0.00000000, - -0.08474037, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.00970621, 0.00000000, - 0.00000000, -0.00000000, -0.04906751, -0.00000000, 0.00000000, - -0.00000000, -0.08474037, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00970621, - 0.00000000, -0.00000000, -0.00000000, -0.04906751, 0.00000000, - -0.00000000, -0.00000000, -0.08474037}, - {0.07706892, -0.40002369, 0.00000000, 0.00000000, 0.00000000, - 0.91846213, 0.00000000, 0.00000000, 0.00000000, 0.55079957, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.04906751, -0.00000000, -0.00000000, - 0.00000000, 0.25818158, 0.00000000, 0.00000000, 0.00000000, - 0.20623976, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.04906751, -0.00000000, - 0.00000000, 0.00000000, 0.25818158, 0.00000000, 0.00000000, - 0.00000000, 0.20623976, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04906751, - 0.00000000, 0.00000000, 0.00000000, 0.25818158, 0.00000000, - 0.00000000, 0.00000000, 0.20623976}, - {0.05843036, -0.26178464, 0.00000000, 0.00000000, 0.00000000, - 0.55079957, 0.00000000, 0.00000000, 0.00000000, 0.33055877, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.08474037, -0.00000000, -0.00000000, - 0.00000000, 0.20623976, 0.00000000, 0.00000000, 0.00000000, - 0.16578471, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.08474037, -0.00000000, - 0.00000000, 0.00000000, 0.20623976, 0.00000000, 0.00000000, - 0.00000000, 0.16578471, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.08474037, - 0.00000000, 0.00000000, 0.00000000, 0.20623976, 0.00000000, - 0.00000000, 0.00000000, 0.16578471}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(15): { - tensor_t atom_dm{ - {2.15074644, -0.59576899, 0.00000000, 0.00000000, 0.00000000, - 0.08934378, 0.00000000, 0.00000000, 0.00000000, 0.06045363, - 0.00000000, 0.00000000, 0.00000000}, - {-0.59576899, 2.35812667, 0.00000000, 0.00000000, 0.00000000, - -0.45513277, 0.00000000, 0.00000000, 0.00000000, -0.26442064, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.03890792, 0.00000000, 0.00000000, - 0.00000000, -0.12862884, -0.00000000, -0.00000000, 0.00000000, - -0.11930226, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.03890792, 0.00000000, - 0.00000000, -0.00000000, -0.12862884, -0.00000000, 0.00000000, - -0.00000000, -0.11930226, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.03890792, - 0.00000000, -0.00000000, -0.00000000, -0.12862884, 0.00000000, - -0.00000000, -0.00000000, -0.11930226}, - {0.08934378, -0.45513277, 0.00000000, 0.00000000, 0.00000000, - 1.00944435, 0.00000000, 0.00000000, 0.00000000, 0.53932102, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.12862884, -0.00000000, -0.00000000, - 0.00000000, 0.45778516, 0.00000000, 0.00000000, 0.00000000, - 0.30233073, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.12862884, -0.00000000, - 0.00000000, 0.00000000, 0.45778516, 0.00000000, 0.00000000, - 0.00000000, 0.30233073, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.12862884, - 0.00000000, 0.00000000, 0.00000000, 0.45778516, 0.00000000, - 0.00000000, 0.00000000, 0.30233073}, - {0.06045363, -0.26442064, 0.00000000, 0.00000000, 0.00000000, - 0.53932102, 0.00000000, 0.00000000, 0.00000000, 0.28838183, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.11930226, -0.00000000, -0.00000000, - 0.00000000, 0.30233073, 0.00000000, 0.00000000, 0.00000000, - 0.20025469, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.11930226, -0.00000000, - 0.00000000, 0.00000000, 0.30233073, 0.00000000, 0.00000000, - 0.00000000, 0.20025469, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.11930226, - 0.00000000, 0.00000000, 0.00000000, 0.30233073, 0.00000000, - 0.00000000, 0.00000000, 0.20025469}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(16): { - tensor_t atom_dm{ - {2.15806283, -0.61358860, 0.00000000, 0.00000000, 0.00000000, - 0.10112096, 0.00000000, 0.00000000, 0.00000000, 0.05902638, - 0.00000000, 0.00000000, 0.00000000}, - {-0.61358860, 2.38784530, 0.00000000, 0.00000000, 0.00000000, - -0.51004517, 0.00000000, 0.00000000, 0.00000000, -0.25393646, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.07051677, 0.00000000, 0.00000000, - 0.00000000, -0.21823564, -0.00000000, -0.00000000, 0.00000000, - -0.15457729, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.07051677, 0.00000000, - 0.00000000, -0.00000000, -0.21823564, -0.00000000, 0.00000000, - -0.00000000, -0.15457729, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07051677, - 0.00000000, -0.00000000, -0.00000000, -0.21823564, 0.00000000, - -0.00000000, -0.00000000, -0.15457729}, - {0.10112096, -0.51004517, 0.00000000, 0.00000000, 0.00000000, - 1.15607984, 0.00000000, 0.00000000, 0.00000000, 0.51002739, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.21823564, -0.00000000, -0.00000000, - 0.00000000, 0.70781815, 0.00000000, 0.00000000, 0.00000000, - 0.39104074, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.21823564, -0.00000000, - 0.00000000, 0.00000000, 0.70781815, 0.00000000, 0.00000000, - 0.00000000, 0.39104074, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.21823564, - 0.00000000, 0.00000000, 0.00000000, 0.70781815, 0.00000000, - 0.00000000, 0.00000000, 0.39104074}, - {0.05902638, -0.25393646, 0.00000000, 0.00000000, 0.00000000, - 0.51002739, 0.00000000, 0.00000000, 0.00000000, 0.22541850, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.15457729, -0.00000000, -0.00000000, - 0.00000000, 0.39104074, 0.00000000, 0.00000000, 0.00000000, - 0.21661155, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.15457729, -0.00000000, - 0.00000000, 0.00000000, 0.39104074, 0.00000000, 0.00000000, - 0.00000000, 0.21661155, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.15457729, - 0.00000000, 0.00000000, 0.00000000, 0.39104074, 0.00000000, - 0.00000000, 0.00000000, 0.21661155}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(17): { - tensor_t atom_dm{ - {2.16473093, -0.62983925, 0.00000000, 0.00000000, 0.00000000, - 0.10826058, 0.00000000, 0.00000000, 0.00000000, 0.06234224, - 0.00000000, 0.00000000, 0.00000000}, - {-0.62983925, 2.41487689, 0.00000000, 0.00000000, 0.00000000, - -0.53749835, 0.00000000, 0.00000000, 0.00000000, -0.26439108, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.10960023, 0.00000000, 0.00000000, - 0.00000000, -0.31406128, -0.00000000, -0.00000000, 0.00000000, - -0.19466399, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.10960023, 0.00000000, - 0.00000000, -0.00000000, -0.31406128, -0.00000000, 0.00000000, - -0.00000000, -0.19466399, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.10960023, - 0.00000000, -0.00000000, -0.00000000, -0.31406128, 0.00000000, - -0.00000000, -0.00000000, -0.19466399}, - {0.10826058, -0.53749835, 0.00000000, 0.00000000, 0.00000000, - 1.17883297, 0.00000000, 0.00000000, 0.00000000, 0.51164821, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.31406128, -0.00000000, -0.00000000, - 0.00000000, 0.93057074, 0.00000000, 0.00000000, 0.00000000, - 0.48493490, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.31406128, -0.00000000, - 0.00000000, 0.00000000, 0.93057074, 0.00000000, 0.00000000, - 0.00000000, 0.48493490, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.31406128, - 0.00000000, 0.00000000, 0.00000000, 0.93057074, 0.00000000, - 0.00000000, 0.00000000, 0.48493490}, - {0.06234224, -0.26439108, 0.00000000, 0.00000000, 0.00000000, - 0.51164821, 0.00000000, 0.00000000, 0.00000000, 0.22254091, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.19466399, -0.00000000, -0.00000000, - 0.00000000, 0.48493490, 0.00000000, 0.00000000, 0.00000000, - 0.25318681, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.19466399, -0.00000000, - 0.00000000, 0.00000000, 0.48493490, 0.00000000, 0.00000000, - 0.00000000, 0.25318681, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.19466399, - 0.00000000, 0.00000000, 0.00000000, 0.48493490, 0.00000000, - 0.00000000, 0.00000000, 0.25318681}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(18): { - tensor_t atom_dm{ - {2.17053806, -0.64328526, 0.00000000, 0.00000000, 0.00000000, - 0.11132369, 0.00000000, 0.00000000, 0.00000000, 0.06818525, - 0.00000000, 0.00000000, 0.00000000}, - {-0.64328526, 2.43234802, 0.00000000, 0.00000000, 0.00000000, - -0.54093188, 0.00000000, 0.00000000, 0.00000000, -0.28330644, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.15037811, 0.00000000, 0.00000000, - 0.00000000, -0.40731023, -0.00000000, -0.00000000, 0.00000000, - -0.24053985, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.15037811, 0.00000000, - 0.00000000, -0.00000000, -0.40731023, -0.00000000, 0.00000000, - -0.00000000, -0.24053985, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.15037811, - 0.00000000, -0.00000000, -0.00000000, -0.40731023, 0.00000000, - -0.00000000, -0.00000000, -0.24053985}, - {0.11132369, -0.54093188, 0.00000000, 0.00000000, 0.00000000, - 1.14932068, 0.00000000, 0.00000000, 0.00000000, 0.52521571, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.40731023, -0.00000000, -0.00000000, - 0.00000000, 1.13413850, 0.00000000, 0.00000000, 0.00000000, - 0.58407620, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.40731023, -0.00000000, - 0.00000000, 0.00000000, 1.13413850, 0.00000000, 0.00000000, - 0.00000000, 0.58407620, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.40731023, - 0.00000000, 0.00000000, 0.00000000, 1.13413850, 0.00000000, - 0.00000000, 0.00000000, 0.58407620}, - {0.06818525, -0.28330644, 0.00000000, 0.00000000, 0.00000000, - 0.52521571, 0.00000000, 0.00000000, 0.00000000, 0.24063973, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.24053985, -0.00000000, -0.00000000, - 0.00000000, 0.58407620, 0.00000000, 0.00000000, 0.00000000, - 0.30126924, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.24053985, -0.00000000, - 0.00000000, 0.00000000, 0.58407620, 0.00000000, 0.00000000, - 0.00000000, 0.30126924, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.24053985, - 0.00000000, 0.00000000, 0.00000000, 0.58407620, 0.00000000, - 0.00000000, 0.00000000, 0.30126924}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(19): { - tensor_t atom_dm{ - {2.17075362, -0.64817589, 0.00000000, 0.00000000, 0.00000000, - -0.19576505, 0.00000000, 0.00000000, 0.00000000, -0.00901556, - 0.00000000, 0.00000000, 0.00000000, -0.00905588, 0.00000000, - 0.00000000, 0.00000000}, - {-0.64817589, 2.46669358, 0.00000000, 0.00000000, 0.00000000, - 0.85557088, 0.00000000, 0.00000000, 0.00000000, 0.04598118, - 0.00000000, 0.00000000, 0.00000000, 0.03632534, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.19032233, 0.00000000, 0.00000000, - 0.00000000, -0.64544192, -0.00000000, -0.00000000, 0.00000000, - -0.00354418, -0.00000000, -0.00000000, 0.00000000, 0.00120392, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.19032233, 0.00000000, - 0.00000000, -0.00000000, -0.64544192, -0.00000000, 0.00000000, - -0.00000000, -0.00354418, -0.00000000, 0.00000000, 0.00000000, - 0.00120392, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19032233, - 0.00000000, -0.00000000, -0.00000000, -0.64544192, 0.00000000, - -0.00000000, -0.00000000, -0.00354418, 0.00000000, 0.00000000, - 0.00000000, 0.00120392}, - {-0.19576505, 0.85557088, 0.00000000, 0.00000000, 0.00000000, - 2.34220941, 0.00000000, 0.00000000, 0.00000000, 0.14859480, - 0.00000000, 0.00000000, 0.00000000, 0.10404991, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.64544192, -0.00000000, -0.00000000, - 0.00000000, 2.18998711, 0.00000000, 0.00000000, 0.00000000, - 0.00053901, 0.00000000, 0.00000000, 0.00000000, 0.00195170, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.64544192, -0.00000000, - 0.00000000, 0.00000000, 2.18998711, 0.00000000, 0.00000000, - 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, - 0.00195170, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.64544192, - 0.00000000, 0.00000000, 0.00000000, 2.18998711, 0.00000000, - 0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, - 0.00000000, 0.00195170}, - {-0.00901556, 0.04598118, 0.00000000, 0.00000000, 0.00000000, - 0.14859480, 0.00000000, 0.00000000, 0.00000000, 0.37127451, - 0.00000000, 0.00000000, 0.00000000, 0.26993907, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00354418, -0.00000000, -0.00000000, - 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, - 0.00000586, 0.00000000, 0.00000000, 0.00000000, -0.00000253, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00354418, -0.00000000, - 0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, - 0.00000000, 0.00000586, 0.00000000, 0.00000000, -0.00000000, - -0.00000253, -0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00354418, - 0.00000000, 0.00000000, 0.00000000, 0.00053901, 0.00000000, - 0.00000000, 0.00000000, 0.00000586, 0.00000000, -0.00000000, - -0.00000000, -0.00000253}, - {-0.00905588, 0.03632534, 0.00000000, 0.00000000, 0.00000000, - 0.10404991, 0.00000000, 0.00000000, 0.00000000, 0.26993907, - 0.00000000, 0.00000000, 0.00000000, 0.19627923, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00120392, 0.00000000, 0.00000000, - 0.00000000, 0.00195170, 0.00000000, 0.00000000, 0.00000000, - -0.00000253, -0.00000000, -0.00000000, 0.00000000, 0.00000332, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00120392, 0.00000000, - 0.00000000, 0.00000000, 0.00195170, 0.00000000, 0.00000000, - -0.00000000, -0.00000253, -0.00000000, 0.00000000, 0.00000000, - 0.00000332, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00120392, - 0.00000000, 0.00000000, 0.00000000, 0.00195170, 0.00000000, - -0.00000000, -0.00000000, -0.00000253, 0.00000000, 0.00000000, - 0.00000000, 0.00000332}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(20): { - tensor_t atom_dm{ - {2.17646461, 0.66513016, 0.00000000, 0.00000000, 0.00000000, - -0.21743523, 0.00000000, 0.00000000, 0.00000000, -0.02477063, - 0.00000000, 0.00000000, 0.00000000, -0.02503432, 0.00000000, - 0.00000000, 0.00000000}, - {0.66513016, 2.51466945, 0.00000000, 0.00000000, 0.00000000, - -0.94564182, 0.00000000, 0.00000000, 0.00000000, -0.11685740, - 0.00000000, 0.00000000, 0.00000000, -0.10338813, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.21696561, 0.00000000, 0.00000000, - 0.00000000, -0.69559339, -0.00000000, -0.00000000, 0.00000000, - -0.00447026, -0.00000000, -0.00000000, 0.00000000, 0.00149519, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.21696561, 0.00000000, - 0.00000000, -0.00000000, -0.69559339, -0.00000000, 0.00000000, - -0.00000000, -0.00447026, -0.00000000, 0.00000000, 0.00000000, - 0.00149519, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21696561, - 0.00000000, -0.00000000, -0.00000000, -0.69559339, 0.00000000, - -0.00000000, -0.00000000, -0.00447026, 0.00000000, 0.00000000, - 0.00000000, 0.00149519}, - {-0.21743523, -0.94564182, 0.00000000, 0.00000000, 0.00000000, - 2.50334293, 0.00000000, 0.00000000, 0.00000000, 0.36230806, - 0.00000000, 0.00000000, 0.00000000, 0.30163017, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.69559339, -0.00000000, -0.00000000, - 0.00000000, 2.21686214, 0.00000000, 0.00000000, 0.00000000, - -0.00083393, -0.00000000, -0.00000000, 0.00000000, 0.00313466, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.69559339, -0.00000000, - 0.00000000, 0.00000000, 2.21686214, 0.00000000, 0.00000000, - -0.00000000, -0.00083393, -0.00000000, 0.00000000, 0.00000000, - 0.00313466, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.69559339, - 0.00000000, 0.00000000, 0.00000000, 2.21686214, 0.00000000, - -0.00000000, -0.00000000, -0.00083393, 0.00000000, 0.00000000, - 0.00000000, 0.00313466}, - {-0.02477063, -0.11685740, 0.00000000, 0.00000000, 0.00000000, - 0.36230806, 0.00000000, 0.00000000, 0.00000000, 0.67439152, - 0.00000000, 0.00000000, 0.00000000, 0.57244104, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00447026, -0.00000000, -0.00000000, - 0.00000000, -0.00083393, -0.00000000, -0.00000000, 0.00000000, - 0.00001152, 0.00000000, 0.00000000, 0.00000000, -0.00000705, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00447026, -0.00000000, - 0.00000000, -0.00000000, -0.00083393, -0.00000000, 0.00000000, - 0.00000000, 0.00001152, 0.00000000, 0.00000000, -0.00000000, - -0.00000705, -0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00447026, - 0.00000000, -0.00000000, -0.00000000, -0.00083393, 0.00000000, - 0.00000000, 0.00000000, 0.00001152, 0.00000000, -0.00000000, - -0.00000000, -0.00000705}, - {-0.02503432, -0.10338813, 0.00000000, 0.00000000, 0.00000000, - 0.30163017, 0.00000000, 0.00000000, 0.00000000, 0.57244104, - 0.00000000, 0.00000000, 0.00000000, 0.48594113, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00149519, 0.00000000, 0.00000000, - 0.00000000, 0.00313466, 0.00000000, 0.00000000, 0.00000000, - -0.00000705, -0.00000000, -0.00000000, 0.00000000, 0.00000751, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00149519, 0.00000000, - 0.00000000, 0.00000000, 0.00313466, 0.00000000, 0.00000000, - -0.00000000, -0.00000705, -0.00000000, 0.00000000, 0.00000000, - 0.00000751, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00149519, - 0.00000000, 0.00000000, 0.00000000, 0.00313466, 0.00000000, - -0.00000000, -0.00000000, -0.00000705, 0.00000000, 0.00000000, - 0.00000000, 0.00000751}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(21): { - tensor_t atom_dm{ - {2.18057676, 0.67293203, 0.00000000, 0.00000000, 0.00000000, - -0.22499314, 0.00000000, 0.00000000, 0.00000000, 0.02494216, - 0.00000000, 0.00000000, 0.00000000, -0.02667499, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.67293203, 2.51282899, 0.00000000, 0.00000000, 0.00000000, - -0.93831437, 0.00000000, 0.00000000, 0.00000000, 0.11255612, - 0.00000000, 0.00000000, 0.00000000, -0.10598924, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.22330994, 0.00000000, 0.00000000, - 0.00000000, -0.70540345, -0.00000000, -0.00000000, 0.00000000, - -0.00473912, -0.00000000, -0.00000000, 0.00000000, 0.00076517, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.22330994, 0.00000000, - 0.00000000, -0.00000000, -0.70540345, -0.00000000, 0.00000000, - -0.00000000, -0.00473912, -0.00000000, 0.00000000, 0.00000000, - 0.00076517, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22330994, - 0.00000000, -0.00000000, -0.00000000, -0.70540345, 0.00000000, - -0.00000000, -0.00000000, -0.00473912, 0.00000000, 0.00000000, - 0.00000000, 0.00076517, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.22499314, -0.93831437, 0.00000000, 0.00000000, 0.00000000, - 2.49629975, 0.00000000, 0.00000000, 0.00000000, -0.34989439, - 0.00000000, 0.00000000, 0.00000000, 0.31221155, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.70540345, -0.00000000, -0.00000000, - 0.00000000, 2.22271326, 0.00000000, 0.00000000, 0.00000000, - 0.00210615, 0.00000000, 0.00000000, 0.00000000, 0.00414011, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.70540345, -0.00000000, - 0.00000000, 0.00000000, 2.22271326, 0.00000000, 0.00000000, - 0.00000000, 0.00210615, 0.00000000, 0.00000000, 0.00000000, - 0.00414011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.70540345, - 0.00000000, 0.00000000, 0.00000000, 2.22271326, 0.00000000, - 0.00000000, 0.00000000, 0.00210615, 0.00000000, 0.00000000, - 0.00000000, 0.00414011, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02494216, 0.11255612, 0.00000000, 0.00000000, 0.00000000, - -0.34989439, 0.00000000, 0.00000000, 0.00000000, 0.60988188, - 0.00000000, 0.00000000, 0.00000000, -0.57806137, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00473912, -0.00000000, -0.00000000, - 0.00000000, 0.00210615, 0.00000000, 0.00000000, 0.00000000, - 0.00001028, 0.00000000, 0.00000000, 0.00000000, -0.00000031, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00473912, -0.00000000, - 0.00000000, 0.00000000, 0.00210615, 0.00000000, 0.00000000, - 0.00000000, 0.00001028, 0.00000000, 0.00000000, -0.00000000, - -0.00000031, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00473912, - 0.00000000, 0.00000000, 0.00000000, 0.00210615, 0.00000000, - 0.00000000, 0.00000000, 0.00001028, 0.00000000, -0.00000000, - -0.00000000, -0.00000031, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.02667499, -0.10598924, 0.00000000, 0.00000000, 0.00000000, - 0.31221155, 0.00000000, 0.00000000, 0.00000000, -0.57806137, - 0.00000000, 0.00000000, 0.00000000, 0.54809077, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00076517, 0.00000000, 0.00000000, - 0.00000000, 0.00414011, 0.00000000, 0.00000000, 0.00000000, - -0.00000031, -0.00000000, -0.00000000, 0.00000000, 0.00000987, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00076517, 0.00000000, - 0.00000000, 0.00000000, 0.00414011, 0.00000000, 0.00000000, - -0.00000000, -0.00000031, -0.00000000, 0.00000000, 0.00000000, - 0.00000987, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00076517, - 0.00000000, 0.00000000, 0.00000000, 0.00414011, 0.00000000, - -0.00000000, -0.00000000, -0.00000031, 0.00000000, 0.00000000, - 0.00000000, 0.00000987, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.10331083, 0.00000000, 0.00000000, - -0.05165541, 0.00000000, -0.05165541, 0.06711366, 0.00000000, - 0.00000000, -0.03355683, 0.00000000, -0.03355683}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.30993248, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20134098, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30993248, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.20134098, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.05165541, 0.00000000, 0.00000000, - 0.10331083, 0.00000000, -0.05165541, -0.03355683, 0.00000000, - 0.00000000, 0.06711366, 0.00000000, -0.03355683}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.30993248, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.20134098, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.05165541, 0.00000000, 0.00000000, - -0.05165541, 0.00000000, 0.10331083, -0.03355683, 0.00000000, - 0.00000000, -0.03355683, 0.00000000, 0.06711366}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.06711366, 0.00000000, 0.00000000, - -0.03355683, 0.00000000, -0.03355683, 0.04359895, 0.00000000, - 0.00000000, -0.02179947, 0.00000000, -0.02179947}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.20134098, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13079684, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20134098, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.13079684, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.03355683, 0.00000000, 0.00000000, - 0.06711366, 0.00000000, -0.03355683, -0.02179947, 0.00000000, - 0.00000000, 0.04359895, 0.00000000, -0.02179947}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.20134098, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.13079684, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.03355683, 0.00000000, 0.00000000, - -0.03355683, 0.00000000, 0.06711366, -0.02179947, 0.00000000, - 0.00000000, -0.02179947, 0.00000000, 0.04359895}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(22): { - tensor_t atom_dm{ - {2.18411283, 0.68125212, 0.00000000, 0.00000000, 0.00000000, - -0.22988141, 0.00000000, 0.00000000, 0.00000000, 0.02485657, - 0.00000000, 0.00000000, 0.00000000, -0.02671478, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.68125212, 2.52604868, 0.00000000, 0.00000000, 0.00000000, - -0.95265293, 0.00000000, 0.00000000, 0.00000000, 0.11152831, - 0.00000000, 0.00000000, 0.00000000, -0.10572976, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.23344839, 0.00000000, 0.00000000, - 0.00000000, -0.72249845, -0.00000000, -0.00000000, 0.00000000, - -0.00387160, -0.00000000, -0.00000000, 0.00000000, 0.00041571, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.23344839, 0.00000000, - 0.00000000, -0.00000000, -0.72249845, -0.00000000, 0.00000000, - -0.00000000, -0.00387160, -0.00000000, 0.00000000, 0.00000000, - 0.00041571, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23344839, - 0.00000000, -0.00000000, -0.00000000, -0.72249845, 0.00000000, - -0.00000000, -0.00000000, -0.00387160, 0.00000000, 0.00000000, - 0.00000000, 0.00041571, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.22988141, -0.95265293, 0.00000000, 0.00000000, 0.00000000, - 2.49836878, 0.00000000, 0.00000000, 0.00000000, -0.34164215, - 0.00000000, 0.00000000, 0.00000000, 0.30680701, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.72249845, -0.00000000, -0.00000000, - 0.00000000, 2.23292471, 0.00000000, 0.00000000, 0.00000000, - 0.00070545, 0.00000000, 0.00000000, 0.00000000, 0.00436314, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.72249845, -0.00000000, - 0.00000000, 0.00000000, 2.23292471, 0.00000000, 0.00000000, - 0.00000000, 0.00070545, 0.00000000, 0.00000000, 0.00000000, - 0.00436314, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.72249845, - 0.00000000, 0.00000000, 0.00000000, 2.23292471, 0.00000000, - 0.00000000, 0.00000000, 0.00070545, 0.00000000, 0.00000000, - 0.00000000, 0.00436314, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02485657, 0.11152831, 0.00000000, 0.00000000, 0.00000000, - -0.34164215, 0.00000000, 0.00000000, 0.00000000, 0.60320424, - 0.00000000, 0.00000000, 0.00000000, -0.57784286, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00387160, -0.00000000, -0.00000000, - 0.00000000, 0.00070545, 0.00000000, 0.00000000, 0.00000000, - 0.00000686, 0.00000000, 0.00000000, 0.00000000, -0.00000195, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00387160, -0.00000000, - 0.00000000, 0.00000000, 0.00070545, 0.00000000, 0.00000000, - 0.00000000, 0.00000686, 0.00000000, 0.00000000, -0.00000000, - -0.00000195, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00387160, - 0.00000000, 0.00000000, 0.00000000, 0.00070545, 0.00000000, - 0.00000000, 0.00000000, 0.00000686, 0.00000000, -0.00000000, - -0.00000000, -0.00000195, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.02671478, -0.10572976, 0.00000000, 0.00000000, 0.00000000, - 0.30680701, 0.00000000, 0.00000000, 0.00000000, -0.57784286, - 0.00000000, 0.00000000, 0.00000000, 0.55375529, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00041571, 0.00000000, 0.00000000, - 0.00000000, 0.00436314, 0.00000000, 0.00000000, 0.00000000, - -0.00000195, -0.00000000, -0.00000000, 0.00000000, 0.00001020, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00041571, 0.00000000, - 0.00000000, 0.00000000, 0.00436314, 0.00000000, 0.00000000, - -0.00000000, -0.00000195, -0.00000000, 0.00000000, 0.00000000, - 0.00001020, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00041571, - 0.00000000, 0.00000000, 0.00000000, 0.00436314, 0.00000000, - -0.00000000, -0.00000000, -0.00000195, 0.00000000, 0.00000000, - 0.00000000, 0.00001020, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.20551915, 0.00000000, 0.00000000, - -0.10275958, 0.00000000, -0.10275958, 0.13342132, 0.00000000, - 0.00000000, -0.06671066, 0.00000000, -0.06671066}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.61655746, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40026396, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61655746, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.40026396, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.10275958, 0.00000000, 0.00000000, - 0.20551915, 0.00000000, -0.10275958, -0.06671066, 0.00000000, - 0.00000000, 0.13342132, 0.00000000, -0.06671066}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.61655746, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.40026396, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.10275958, 0.00000000, 0.00000000, - -0.10275958, 0.00000000, 0.20551915, -0.06671066, 0.00000000, - 0.00000000, -0.06671066, 0.00000000, 0.13342132}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.13342132, 0.00000000, 0.00000000, - -0.06671066, 0.00000000, -0.06671066, 0.08661601, 0.00000000, - 0.00000000, -0.04330800, 0.00000000, -0.04330800}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.40026396, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25984803, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40026396, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.25984803, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.06671066, 0.00000000, 0.00000000, - 0.13342132, 0.00000000, -0.06671066, -0.04330800, 0.00000000, - 0.00000000, 0.08661601, 0.00000000, -0.04330800}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.40026396, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.25984803, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.06671066, 0.00000000, 0.00000000, - -0.06671066, 0.00000000, 0.13342132, -0.04330800, 0.00000000, - 0.00000000, -0.04330800, 0.00000000, 0.08661601}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(23): { - tensor_t atom_dm{ - {2.18728872, 0.68855596, 0.00000000, 0.00000000, 0.00000000, - -0.23382772, 0.00000000, 0.00000000, 0.00000000, 0.02458803, - 0.00000000, 0.00000000, 0.00000000, -0.02663872, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.68855596, 2.53687967, 0.00000000, 0.00000000, 0.00000000, - -0.96356003, 0.00000000, 0.00000000, 0.00000000, 0.10969846, - 0.00000000, 0.00000000, 0.00000000, -0.10501833, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.24174391, 0.00000000, 0.00000000, - 0.00000000, -0.73650277, -0.00000000, -0.00000000, 0.00000000, - -0.00335282, -0.00000000, -0.00000000, 0.00000000, 0.00023411, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.24174391, 0.00000000, - 0.00000000, -0.00000000, -0.73650277, -0.00000000, 0.00000000, - -0.00000000, -0.00335282, -0.00000000, 0.00000000, 0.00000000, - 0.00023411, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24174391, - 0.00000000, -0.00000000, -0.00000000, -0.73650277, 0.00000000, - -0.00000000, -0.00000000, -0.00335282, 0.00000000, 0.00000000, - 0.00000000, 0.00023411, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.23382772, -0.96356003, 0.00000000, 0.00000000, 0.00000000, - 2.49820828, 0.00000000, 0.00000000, 0.00000000, -0.33236583, - 0.00000000, 0.00000000, 0.00000000, 0.30118427, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.73650277, -0.00000000, -0.00000000, - 0.00000000, 2.24143504, 0.00000000, 0.00000000, 0.00000000, - -0.00003145, -0.00000000, -0.00000000, 0.00000000, 0.00437550, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.73650277, -0.00000000, - 0.00000000, 0.00000000, 2.24143504, 0.00000000, 0.00000000, - -0.00000000, -0.00003145, -0.00000000, 0.00000000, 0.00000000, - 0.00437550, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.73650277, - 0.00000000, 0.00000000, 0.00000000, 2.24143504, 0.00000000, - -0.00000000, -0.00000000, -0.00003145, 0.00000000, 0.00000000, - 0.00000000, 0.00437550, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02458803, 0.10969846, 0.00000000, 0.00000000, 0.00000000, - -0.33236583, 0.00000000, 0.00000000, 0.00000000, 0.59583087, - 0.00000000, 0.00000000, 0.00000000, -0.57738275, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00335282, -0.00000000, -0.00000000, - 0.00000000, -0.00003145, -0.00000000, -0.00000000, 0.00000000, - 0.00000566, 0.00000000, 0.00000000, 0.00000000, -0.00000287, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00335282, -0.00000000, - 0.00000000, -0.00000000, -0.00003145, -0.00000000, 0.00000000, - 0.00000000, 0.00000566, 0.00000000, 0.00000000, -0.00000000, - -0.00000287, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00335282, - 0.00000000, -0.00000000, -0.00000000, -0.00003145, 0.00000000, - 0.00000000, 0.00000000, 0.00000566, 0.00000000, -0.00000000, - -0.00000000, -0.00000287, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.02663872, -0.10501833, 0.00000000, 0.00000000, 0.00000000, - 0.30118427, 0.00000000, 0.00000000, 0.00000000, -0.57738275, - 0.00000000, 0.00000000, 0.00000000, 0.55972051, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00023411, 0.00000000, 0.00000000, - 0.00000000, 0.00437550, 0.00000000, 0.00000000, 0.00000000, - -0.00000287, -0.00000000, -0.00000000, 0.00000000, 0.00000994, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00023411, 0.00000000, - 0.00000000, 0.00000000, 0.00437550, 0.00000000, 0.00000000, - -0.00000000, -0.00000287, -0.00000000, 0.00000000, 0.00000000, - 0.00000994, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00023411, - 0.00000000, 0.00000000, 0.00000000, 0.00437550, 0.00000000, - -0.00000000, -0.00000000, -0.00000287, 0.00000000, 0.00000000, - 0.00000000, 0.00000994, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.31153897, 0.00000000, 0.00000000, - -0.15576948, 0.00000000, -0.15576948, 0.19907557, 0.00000000, - 0.00000000, -0.09953779, 0.00000000, -0.09953779}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.93461691, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.59722672, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.93461691, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.59722672, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.15576948, 0.00000000, 0.00000000, - 0.31153897, 0.00000000, -0.15576948, -0.09953779, 0.00000000, - 0.00000000, 0.19907557, 0.00000000, -0.09953779}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.93461691, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.59722672, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.15576948, 0.00000000, 0.00000000, - -0.15576948, 0.00000000, 0.31153897, -0.09953779, 0.00000000, - 0.00000000, -0.09953779, 0.00000000, 0.19907557}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.19907557, 0.00000000, 0.00000000, - -0.09953779, 0.00000000, -0.09953779, 0.12721068, 0.00000000, - 0.00000000, -0.06360534, 0.00000000, -0.06360534}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.59722672, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.38163204, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.59722672, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.38163204, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.09953779, 0.00000000, 0.00000000, - 0.19907557, 0.00000000, -0.09953779, -0.06360534, 0.00000000, - 0.00000000, 0.12721068, 0.00000000, -0.06360534}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.59722672, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.38163204, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.09953779, 0.00000000, 0.00000000, - -0.09953779, 0.00000000, 0.19907557, -0.06360534, 0.00000000, - 0.00000000, -0.06360534, 0.00000000, 0.12721068}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(24): { - tensor_t atom_dm{ - {2.19015834, 0.69508781, 0.00000000, 0.00000000, 0.00000000, - -0.23717009, 0.00000000, 0.00000000, 0.00000000, 0.02426261, - 0.00000000, 0.00000000, 0.00000000, -0.02645896, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.69508781, 2.54636697, 0.00000000, 0.00000000, 0.00000000, - -0.97271338, 0.00000000, 0.00000000, 0.00000000, 0.10770838, - 0.00000000, 0.00000000, 0.00000000, -0.10395776, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.24889481, 0.00000000, 0.00000000, - 0.00000000, -0.74850985, -0.00000000, -0.00000000, 0.00000000, - -0.00293125, -0.00000000, -0.00000000, 0.00000000, 0.00010044, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.24889481, 0.00000000, - 0.00000000, -0.00000000, -0.74850985, -0.00000000, 0.00000000, - -0.00000000, -0.00293125, -0.00000000, 0.00000000, 0.00000000, - 0.00010044, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24889481, - 0.00000000, -0.00000000, -0.00000000, -0.74850985, 0.00000000, - -0.00000000, -0.00000000, -0.00293125, 0.00000000, 0.00000000, - 0.00000000, 0.00010044, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.23717009, -0.97271338, 0.00000000, 0.00000000, 0.00000000, - 2.49718843, 0.00000000, 0.00000000, 0.00000000, -0.32321425, - 0.00000000, 0.00000000, 0.00000000, 0.29523103, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.74850985, -0.00000000, -0.00000000, - 0.00000000, 2.24879406, 0.00000000, 0.00000000, 0.00000000, - -0.00063428, -0.00000000, -0.00000000, 0.00000000, 0.00437137, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.74850985, -0.00000000, - 0.00000000, 0.00000000, 2.24879406, 0.00000000, 0.00000000, - -0.00000000, -0.00063428, -0.00000000, 0.00000000, 0.00000000, - 0.00437137, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.74850985, - 0.00000000, 0.00000000, 0.00000000, 2.24879406, 0.00000000, - -0.00000000, -0.00000000, -0.00063428, 0.00000000, 0.00000000, - 0.00000000, 0.00437137, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02426261, 0.10770838, 0.00000000, 0.00000000, 0.00000000, - -0.32321425, 0.00000000, 0.00000000, 0.00000000, 0.58983486, - 0.00000000, 0.00000000, 0.00000000, -0.57680703, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00293125, -0.00000000, -0.00000000, - 0.00000000, -0.00063428, -0.00000000, -0.00000000, 0.00000000, - 0.00000512, 0.00000000, 0.00000000, 0.00000000, -0.00000368, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00293125, -0.00000000, - 0.00000000, -0.00000000, -0.00063428, -0.00000000, 0.00000000, - 0.00000000, 0.00000512, 0.00000000, 0.00000000, -0.00000000, - -0.00000368, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00293125, - 0.00000000, -0.00000000, -0.00000000, -0.00063428, 0.00000000, - 0.00000000, 0.00000000, 0.00000512, 0.00000000, -0.00000000, - -0.00000000, -0.00000368, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.02645896, -0.10395776, 0.00000000, 0.00000000, 0.00000000, - 0.29523103, 0.00000000, 0.00000000, 0.00000000, -0.57680703, - 0.00000000, 0.00000000, 0.00000000, 0.56427984, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00010044, 0.00000000, 0.00000000, - 0.00000000, 0.00437137, 0.00000000, 0.00000000, 0.00000000, - -0.00000368, -0.00000000, -0.00000000, 0.00000000, 0.00000971, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00010044, 0.00000000, - 0.00000000, 0.00000000, 0.00437137, 0.00000000, 0.00000000, - -0.00000000, -0.00000368, -0.00000000, 0.00000000, 0.00000000, - 0.00000971, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00010044, - 0.00000000, 0.00000000, 0.00000000, 0.00437137, 0.00000000, - -0.00000000, -0.00000000, -0.00000368, 0.00000000, 0.00000000, - 0.00000000, 0.00000971, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.42011963, 0.00000000, 0.00000000, - -0.21005982, 0.00000000, -0.21005982, 0.26438110, 0.00000000, - 0.00000000, -0.13219055, 0.00000000, -0.13219055}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.26035890, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.79314330, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.26035890, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.79314330, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.21005982, 0.00000000, 0.00000000, - 0.42011963, 0.00000000, -0.21005982, -0.13219055, 0.00000000, - 0.00000000, 0.26438110, 0.00000000, -0.13219055}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.26035890, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.79314330, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.21005982, 0.00000000, 0.00000000, - -0.21005982, 0.00000000, 0.42011963, -0.13219055, 0.00000000, - 0.00000000, -0.13219055, 0.00000000, 0.26438110}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.26438110, 0.00000000, 0.00000000, - -0.13219055, 0.00000000, -0.13219055, 0.16637491, 0.00000000, - 0.00000000, -0.08318745, 0.00000000, -0.08318745}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.79314330, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.49912473, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.79314330, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.49912473, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.13219055, 0.00000000, 0.00000000, - 0.26438110, 0.00000000, -0.13219055, -0.08318745, 0.00000000, - 0.00000000, 0.16637491, 0.00000000, -0.08318745}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.79314330, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.49912473, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.13219055, 0.00000000, 0.00000000, - -0.13219055, 0.00000000, 0.26438110, -0.08318745, 0.00000000, - 0.00000000, -0.08318745, 0.00000000, 0.16637491}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(25): { - tensor_t atom_dm{ - {2.19276495, 0.70087164, 0.00000000, 0.00000000, 0.00000000, - -0.23984977, 0.00000000, 0.00000000, 0.00000000, 0.02397536, - 0.00000000, 0.00000000, 0.00000000, -0.02603868, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.70087164, 2.55401188, 0.00000000, 0.00000000, 0.00000000, - -0.97926427, 0.00000000, 0.00000000, 0.00000000, 0.10587984, - 0.00000000, 0.00000000, 0.00000000, -0.10200291, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.25469775, 0.00000000, 0.00000000, - 0.00000000, -0.75894106, -0.00000000, -0.00000000, 0.00000000, - -0.00214005, -0.00000000, -0.00000000, 0.00000000, -0.00030432, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.25469775, 0.00000000, - 0.00000000, -0.00000000, -0.75894106, -0.00000000, 0.00000000, - -0.00000000, -0.00214005, -0.00000000, 0.00000000, -0.00000000, - -0.00030432, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25469775, - 0.00000000, -0.00000000, -0.00000000, -0.75894106, 0.00000000, - -0.00000000, -0.00000000, -0.00214005, 0.00000000, -0.00000000, - -0.00000000, -0.00030432, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.23984977, -0.97926427, 0.00000000, 0.00000000, 0.00000000, - 2.49424162, 0.00000000, 0.00000000, 0.00000000, -0.31489061, - 0.00000000, 0.00000000, 0.00000000, 0.28716757, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.75894106, -0.00000000, -0.00000000, - 0.00000000, 2.25396735, 0.00000000, 0.00000000, 0.00000000, - -0.00341220, -0.00000000, -0.00000000, 0.00000000, 0.00570931, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.75894106, -0.00000000, - 0.00000000, 0.00000000, 2.25396735, 0.00000000, 0.00000000, - -0.00000000, -0.00341220, -0.00000000, 0.00000000, 0.00000000, - 0.00570931, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.75894106, - 0.00000000, 0.00000000, 0.00000000, 2.25396735, 0.00000000, - -0.00000000, -0.00000000, -0.00341220, 0.00000000, 0.00000000, - 0.00000000, 0.00570931, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02397536, 0.10587984, 0.00000000, 0.00000000, 0.00000000, - -0.31489061, 0.00000000, 0.00000000, 0.00000000, 0.58725897, - 0.00000000, 0.00000000, 0.00000000, -0.57596605, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00214005, -0.00000000, -0.00000000, - 0.00000000, -0.00341220, -0.00000000, -0.00000000, 0.00000000, - 0.00001058, 0.00000000, 0.00000000, 0.00000000, -0.00001131, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00214005, -0.00000000, - 0.00000000, -0.00000000, -0.00341220, -0.00000000, 0.00000000, - 0.00000000, 0.00001058, 0.00000000, 0.00000000, -0.00000000, - -0.00001131, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00214005, - 0.00000000, -0.00000000, -0.00000000, -0.00341220, 0.00000000, - 0.00000000, 0.00000000, 0.00001058, 0.00000000, -0.00000000, - -0.00000000, -0.00001131, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.02603868, -0.10200291, 0.00000000, 0.00000000, 0.00000000, - 0.28716757, 0.00000000, 0.00000000, 0.00000000, -0.57596605, - 0.00000000, 0.00000000, 0.00000000, 0.56511700, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00030432, -0.00000000, -0.00000000, - 0.00000000, 0.00570931, 0.00000000, 0.00000000, 0.00000000, - -0.00001131, -0.00000000, -0.00000000, 0.00000000, 0.00001577, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00030432, -0.00000000, - 0.00000000, 0.00000000, 0.00570931, 0.00000000, 0.00000000, - -0.00000000, -0.00001131, -0.00000000, 0.00000000, 0.00000000, - 0.00001577, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00030432, - 0.00000000, 0.00000000, 0.00000000, 0.00570931, 0.00000000, - -0.00000000, -0.00000000, -0.00001131, 0.00000000, 0.00000000, - 0.00000000, 0.00001577, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.52743772, 0.00000000, 0.00000000, - -0.26371886, 0.00000000, -0.26371886, 0.32979936, 0.00000000, - 0.00000000, -0.16489968, 0.00000000, -0.16489968}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.58231317, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.98939808, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.58231317, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.98939808, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.26371886, 0.00000000, 0.00000000, - 0.52743772, 0.00000000, -0.26371886, -0.16489968, 0.00000000, - 0.00000000, 0.32979936, 0.00000000, -0.16489968}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.58231317, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.98939808, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.26371886, 0.00000000, 0.00000000, - -0.26371886, 0.00000000, 0.52743772, -0.16489968, 0.00000000, - 0.00000000, -0.16489968, 0.00000000, 0.32979936}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.32979936, 0.00000000, 0.00000000, - -0.16489968, 0.00000000, -0.16489968, 0.20621888, 0.00000000, - 0.00000000, -0.10310944, 0.00000000, -0.10310944}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.98939808, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61865664, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.98939808, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.61865664, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.16489968, 0.00000000, 0.00000000, - 0.32979936, 0.00000000, -0.16489968, -0.10310944, 0.00000000, - 0.00000000, 0.20621888, 0.00000000, -0.10310944}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.98939808, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.61865664, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.16489968, 0.00000000, 0.00000000, - -0.16489968, 0.00000000, 0.32979936, -0.10310944, 0.00000000, - 0.00000000, -0.10310944, 0.00000000, 0.20621888}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(26): { - tensor_t atom_dm{ - {2.19512522, 0.70632948, 0.00000000, 0.00000000, 0.00000000, - -0.24286517, 0.00000000, 0.00000000, 0.00000000, 0.02299704, - 0.00000000, 0.00000000, 0.00000000, -0.02670220, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.70632948, 2.56275066, 0.00000000, 0.00000000, 0.00000000, - -0.98831142, 0.00000000, 0.00000000, 0.00000000, 0.10153969, - 0.00000000, 0.00000000, 0.00000000, -0.10455076, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.26081211, 0.00000000, 0.00000000, - 0.00000000, -0.76887255, -0.00000000, -0.00000000, 0.00000000, - -0.00300773, -0.00000000, -0.00000000, 0.00000000, 0.00012237, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.26081211, 0.00000000, - 0.00000000, -0.00000000, -0.76887255, -0.00000000, 0.00000000, - -0.00000000, -0.00300773, -0.00000000, 0.00000000, 0.00000000, - 0.00012237, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26081211, - 0.00000000, -0.00000000, -0.00000000, -0.76887255, 0.00000000, - -0.00000000, -0.00000000, -0.00300773, 0.00000000, 0.00000000, - 0.00000000, 0.00012237, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.24286517, -0.98831142, 0.00000000, 0.00000000, 0.00000000, - 2.49539179, 0.00000000, 0.00000000, 0.00000000, -0.29969789, - 0.00000000, 0.00000000, 0.00000000, 0.29189225, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.76887255, -0.00000000, -0.00000000, - 0.00000000, 2.26084729, 0.00000000, 0.00000000, 0.00000000, - -0.00021390, -0.00000000, -0.00000000, 0.00000000, 0.00402145, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.76887255, -0.00000000, - 0.00000000, 0.00000000, 2.26084729, 0.00000000, 0.00000000, - -0.00000000, -0.00021390, -0.00000000, 0.00000000, 0.00000000, - 0.00402145, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76887255, - 0.00000000, 0.00000000, 0.00000000, 2.26084729, 0.00000000, - -0.00000000, -0.00000000, -0.00021390, 0.00000000, 0.00000000, - 0.00000000, 0.00402145, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02299704, 0.10153969, 0.00000000, 0.00000000, 0.00000000, - -0.29969789, 0.00000000, 0.00000000, 0.00000000, 0.55477548, - 0.00000000, 0.00000000, 0.00000000, -0.57580946, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00300773, -0.00000000, -0.00000000, - 0.00000000, -0.00021390, -0.00000000, -0.00000000, 0.00000000, - 0.00000477, 0.00000000, 0.00000000, 0.00000000, -0.00000268, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00300773, -0.00000000, - 0.00000000, -0.00000000, -0.00021390, -0.00000000, 0.00000000, - 0.00000000, 0.00000477, 0.00000000, 0.00000000, -0.00000000, - -0.00000268, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00300773, - 0.00000000, -0.00000000, -0.00000000, -0.00021390, 0.00000000, - 0.00000000, 0.00000000, 0.00000477, 0.00000000, -0.00000000, - -0.00000000, -0.00000268, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.02670220, -0.10455076, 0.00000000, 0.00000000, 0.00000000, - 0.29189225, 0.00000000, 0.00000000, 0.00000000, -0.57580946, - 0.00000000, 0.00000000, 0.00000000, 0.59782382, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00012237, 0.00000000, 0.00000000, - 0.00000000, 0.00402145, 0.00000000, 0.00000000, 0.00000000, - -0.00000268, -0.00000000, -0.00000000, 0.00000000, 0.00000826, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00012237, 0.00000000, - 0.00000000, 0.00000000, 0.00402145, 0.00000000, 0.00000000, - -0.00000000, -0.00000268, -0.00000000, 0.00000000, 0.00000000, - 0.00000826, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00012237, - 0.00000000, 0.00000000, 0.00000000, 0.00402145, 0.00000000, - -0.00000000, -0.00000000, -0.00000268, 0.00000000, 0.00000000, - 0.00000000, 0.00000826, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.64956889, 0.00000000, 0.00000000, - -0.32478445, 0.00000000, -0.32478445, 0.39401124, 0.00000000, - 0.00000000, -0.19700562, 0.00000000, -0.19700562}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.94870667, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.18203371, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.94870667, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.18203371, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.32478445, 0.00000000, 0.00000000, - 0.64956889, 0.00000000, -0.32478445, -0.19700562, 0.00000000, - 0.00000000, 0.39401124, 0.00000000, -0.19700562}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.94870667, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.18203371, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.32478445, 0.00000000, 0.00000000, - -0.32478445, 0.00000000, 0.64956889, -0.19700562, 0.00000000, - 0.00000000, -0.19700562, 0.00000000, 0.39401124}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.39401124, 0.00000000, 0.00000000, - -0.19700562, 0.00000000, -0.19700562, 0.23899675, 0.00000000, - 0.00000000, -0.11949837, 0.00000000, -0.11949837}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.18203371, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.71699025, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.18203371, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.71699025, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.19700562, 0.00000000, 0.00000000, - 0.39401124, 0.00000000, -0.19700562, -0.11949837, 0.00000000, - 0.00000000, 0.23899675, 0.00000000, -0.11949837}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.18203371, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.71699025, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.19700562, 0.00000000, 0.00000000, - -0.19700562, 0.00000000, 0.39401124, -0.11949837, 0.00000000, - 0.00000000, -0.11949837, 0.00000000, 0.23899675}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(27): { - tensor_t atom_dm{ - {2.19745678, 0.71138571, 0.00000000, 0.00000000, 0.00000000, - -0.24520765, 0.00000000, 0.00000000, 0.00000000, 0.02270569, - 0.00000000, 0.00000000, 0.00000000, -0.02654266, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.71138571, 2.56893986, 0.00000000, 0.00000000, 0.00000000, - -0.99361825, 0.00000000, 0.00000000, 0.00000000, 0.09952405, - 0.00000000, 0.00000000, 0.00000000, -0.10317754, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.26595044, 0.00000000, 0.00000000, - 0.00000000, -0.77658557, -0.00000000, -0.00000000, 0.00000000, - -0.00354336, -0.00000000, -0.00000000, 0.00000000, 0.00058392, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.26595044, 0.00000000, - 0.00000000, -0.00000000, -0.77658557, -0.00000000, 0.00000000, - -0.00000000, -0.00354336, -0.00000000, 0.00000000, 0.00000000, - 0.00058392, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26595044, - 0.00000000, -0.00000000, -0.00000000, -0.77658557, 0.00000000, - -0.00000000, -0.00000000, -0.00354336, 0.00000000, 0.00000000, - 0.00000000, 0.00058392, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.24520765, -0.99361825, 0.00000000, 0.00000000, 0.00000000, - 2.49491575, 0.00000000, 0.00000000, 0.00000000, -0.29437650, - 0.00000000, 0.00000000, 0.00000000, 0.28744980, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.77658557, -0.00000000, -0.00000000, - 0.00000000, 2.26549736, 0.00000000, 0.00000000, 0.00000000, - 0.00233758, 0.00000000, 0.00000000, 0.00000000, 0.00222703, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.77658557, -0.00000000, - 0.00000000, 0.00000000, 2.26549736, 0.00000000, 0.00000000, - 0.00000000, 0.00233758, 0.00000000, 0.00000000, 0.00000000, - 0.00222703, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.77658557, - 0.00000000, 0.00000000, 0.00000000, 2.26549736, 0.00000000, - 0.00000000, 0.00000000, 0.00233758, 0.00000000, 0.00000000, - 0.00000000, 0.00222703, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02270569, 0.09952405, 0.00000000, 0.00000000, 0.00000000, - -0.29437650, 0.00000000, 0.00000000, 0.00000000, 0.55870185, - 0.00000000, 0.00000000, 0.00000000, -0.57597562, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00354336, -0.00000000, -0.00000000, - 0.00000000, 0.00233758, 0.00000000, 0.00000000, 0.00000000, - 0.00000617, 0.00000000, 0.00000000, 0.00000000, 0.00000045, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00354336, -0.00000000, - 0.00000000, 0.00000000, 0.00233758, 0.00000000, 0.00000000, - 0.00000000, 0.00000617, 0.00000000, 0.00000000, 0.00000000, - 0.00000045, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00354336, - 0.00000000, 0.00000000, 0.00000000, 0.00233758, 0.00000000, - 0.00000000, 0.00000000, 0.00000617, 0.00000000, 0.00000000, - 0.00000000, 0.00000045, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.02654266, -0.10317754, 0.00000000, 0.00000000, 0.00000000, - 0.28744980, 0.00000000, 0.00000000, 0.00000000, -0.57597562, - 0.00000000, 0.00000000, 0.00000000, 0.59391973, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00058392, 0.00000000, 0.00000000, - 0.00000000, 0.00222703, 0.00000000, 0.00000000, 0.00000000, - 0.00000045, 0.00000000, 0.00000000, 0.00000000, 0.00000310, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00058392, 0.00000000, - 0.00000000, 0.00000000, 0.00222703, 0.00000000, 0.00000000, - 0.00000000, 0.00000045, 0.00000000, 0.00000000, 0.00000000, - 0.00000310, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00058392, - 0.00000000, 0.00000000, 0.00000000, 0.00222703, 0.00000000, - 0.00000000, 0.00000000, 0.00000045, 0.00000000, 0.00000000, - 0.00000000, 0.00000310, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.76882225, 0.00000000, 0.00000000, - -0.38441112, 0.00000000, -0.38441112, 0.45844320, 0.00000000, - 0.00000000, -0.22922160, 0.00000000, -0.22922160}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.30646674, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.37532961, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30646674, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.37532961, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.38441112, 0.00000000, 0.00000000, - 0.76882225, 0.00000000, -0.38441112, -0.22922160, 0.00000000, - 0.00000000, 0.45844320, 0.00000000, -0.22922160}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.30646674, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.37532961, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.38441112, 0.00000000, 0.00000000, - -0.38441112, 0.00000000, 0.76882225, -0.22922160, 0.00000000, - 0.00000000, -0.22922160, 0.00000000, 0.45844320}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.45844320, 0.00000000, 0.00000000, - -0.22922160, 0.00000000, -0.22922160, 0.27336640, 0.00000000, - 0.00000000, -0.13668320, 0.00000000, -0.13668320}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.37532961, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.82009921, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.37532961, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.82009921, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.22922160, 0.00000000, 0.00000000, - 0.45844320, 0.00000000, -0.22922160, -0.13668320, 0.00000000, - 0.00000000, 0.27336640, 0.00000000, -0.13668320}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.37532961, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.82009921, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.22922160, 0.00000000, 0.00000000, - -0.22922160, 0.00000000, 0.45844320, -0.13668320, 0.00000000, - 0.00000000, -0.13668320, 0.00000000, 0.27336640}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(28): { - tensor_t atom_dm{ - {2.19947834, 0.71579154, 0.00000000, 0.00000000, 0.00000000, - -0.24725061, 0.00000000, 0.00000000, 0.00000000, 0.02216414, - 0.00000000, 0.00000000, 0.00000000, -0.02651760, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.71579154, 2.57457282, 0.00000000, 0.00000000, 0.00000000, - -0.99833930, 0.00000000, 0.00000000, 0.00000000, 0.09679752, - 0.00000000, 0.00000000, 0.00000000, -0.10273302, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.27040173, 0.00000000, 0.00000000, - 0.00000000, -0.78372564, -0.00000000, -0.00000000, 0.00000000, - -0.00371118, -0.00000000, -0.00000000, 0.00000000, 0.00072315, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.27040173, 0.00000000, - 0.00000000, -0.00000000, -0.78372564, -0.00000000, 0.00000000, - -0.00000000, -0.00371118, -0.00000000, 0.00000000, 0.00000000, - 0.00072315, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27040173, - 0.00000000, -0.00000000, -0.00000000, -0.78372564, 0.00000000, - -0.00000000, -0.00000000, -0.00371118, 0.00000000, 0.00000000, - 0.00000000, 0.00072315, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.24725061, -0.99833930, 0.00000000, 0.00000000, 0.00000000, - 2.49333630, 0.00000000, 0.00000000, 0.00000000, -0.28547721, - 0.00000000, 0.00000000, 0.00000000, 0.28496246, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.78372564, -0.00000000, -0.00000000, - 0.00000000, 2.26977078, 0.00000000, 0.00000000, 0.00000000, - 0.00328631, 0.00000000, 0.00000000, 0.00000000, 0.00155450, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.78372564, -0.00000000, - 0.00000000, 0.00000000, 2.26977078, 0.00000000, 0.00000000, - 0.00000000, 0.00328631, 0.00000000, 0.00000000, 0.00000000, - 0.00155450, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.78372564, - 0.00000000, 0.00000000, 0.00000000, 2.26977078, 0.00000000, - 0.00000000, 0.00000000, 0.00328631, 0.00000000, 0.00000000, - 0.00000000, 0.00155450, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02216414, 0.09679752, 0.00000000, 0.00000000, 0.00000000, - -0.28547721, 0.00000000, 0.00000000, 0.00000000, 0.54829902, - 0.00000000, 0.00000000, 0.00000000, -0.57553509, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00371118, -0.00000000, -0.00000000, - 0.00000000, 0.00328631, 0.00000000, 0.00000000, 0.00000000, - 0.00000808, 0.00000000, 0.00000000, 0.00000000, 0.00000063, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00371118, -0.00000000, - 0.00000000, 0.00000000, 0.00328631, 0.00000000, 0.00000000, - 0.00000000, 0.00000808, 0.00000000, 0.00000000, 0.00000000, - 0.00000063, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00371118, - 0.00000000, 0.00000000, 0.00000000, 0.00328631, 0.00000000, - 0.00000000, 0.00000000, 0.00000808, 0.00000000, 0.00000000, - 0.00000000, 0.00000063, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.02651760, -0.10273302, 0.00000000, 0.00000000, 0.00000000, - 0.28496246, 0.00000000, 0.00000000, 0.00000000, -0.57553509, - 0.00000000, 0.00000000, 0.00000000, 0.60424287, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00072315, 0.00000000, 0.00000000, - 0.00000000, 0.00155450, 0.00000000, 0.00000000, 0.00000000, - 0.00000063, 0.00000000, 0.00000000, 0.00000000, 0.00000186, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00072315, 0.00000000, - 0.00000000, 0.00000000, 0.00155450, 0.00000000, 0.00000000, - 0.00000000, 0.00000063, 0.00000000, 0.00000000, 0.00000000, - 0.00000186, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00072315, - 0.00000000, 0.00000000, 0.00000000, 0.00155450, 0.00000000, - 0.00000000, 0.00000000, 0.00000063, 0.00000000, 0.00000000, - 0.00000000, 0.00000186, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.88718554, 0.00000000, 0.00000000, - -0.44359277, 0.00000000, -0.44359277, 0.52298260, 0.00000000, - 0.00000000, -0.26149130, 0.00000000, -0.26149130}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.66155663, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.56894779, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.66155663, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.56894779, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.44359277, 0.00000000, 0.00000000, - 0.88718554, 0.00000000, -0.44359277, -0.26149130, 0.00000000, - 0.00000000, 0.52298260, 0.00000000, -0.26149130}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.66155663, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.56894779, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.44359277, 0.00000000, 0.00000000, - -0.44359277, 0.00000000, 0.88718554, -0.26149130, 0.00000000, - 0.00000000, -0.26149130, 0.00000000, 0.52298260}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.52298260, 0.00000000, 0.00000000, - -0.26149130, 0.00000000, -0.26149130, 0.30829041, 0.00000000, - 0.00000000, -0.15414521, 0.00000000, -0.15414521}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.56894779, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.92487124, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.56894779, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.92487124, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.26149130, 0.00000000, 0.00000000, - 0.52298260, 0.00000000, -0.26149130, -0.15414521, 0.00000000, - 0.00000000, 0.30829041, 0.00000000, -0.15414521}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.56894779, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.92487124, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.26149130, 0.00000000, 0.00000000, - -0.26149130, 0.00000000, 0.52298260, -0.15414521, 0.00000000, - 0.00000000, -0.15414521, 0.00000000, 0.30829041}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(29): { - tensor_t atom_dm{ - {2.20137512, 0.71988625, 0.00000000, 0.00000000, 0.00000000, - -0.24913212, 0.00000000, 0.00000000, 0.00000000, 0.02163716, - 0.00000000, 0.00000000, 0.00000000, -0.02649975, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.71988625, 2.57963591, 0.00000000, 0.00000000, 0.00000000, - -1.00243686, 0.00000000, 0.00000000, 0.00000000, 0.09417156, - 0.00000000, 0.00000000, 0.00000000, -0.10233297, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.27446858, 0.00000000, 0.00000000, - 0.00000000, -0.79020975, -0.00000000, -0.00000000, 0.00000000, - -0.00399794, -0.00000000, -0.00000000, 0.00000000, 0.00090768, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.27446858, 0.00000000, - 0.00000000, -0.00000000, -0.79020975, -0.00000000, 0.00000000, - -0.00000000, -0.00399794, -0.00000000, 0.00000000, 0.00000000, - 0.00090768, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27446858, - 0.00000000, -0.00000000, -0.00000000, -0.79020975, 0.00000000, - -0.00000000, -0.00000000, -0.00399794, 0.00000000, 0.00000000, - 0.00000000, 0.00090768, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.24913212, -1.00243686, 0.00000000, 0.00000000, 0.00000000, - 2.49170671, 0.00000000, 0.00000000, 0.00000000, -0.27705082, - 0.00000000, 0.00000000, 0.00000000, 0.28266851, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.79020975, -0.00000000, -0.00000000, - 0.00000000, 2.27359462, 0.00000000, 0.00000000, 0.00000000, - 0.00443857, 0.00000000, 0.00000000, 0.00000000, 0.00082488, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.79020975, -0.00000000, - 0.00000000, 0.00000000, 2.27359462, 0.00000000, 0.00000000, - 0.00000000, 0.00443857, 0.00000000, 0.00000000, 0.00000000, - 0.00082488, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.79020975, - 0.00000000, 0.00000000, 0.00000000, 2.27359462, 0.00000000, - 0.00000000, 0.00000000, 0.00443857, 0.00000000, 0.00000000, - 0.00000000, 0.00082488, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02163716, 0.09417156, 0.00000000, 0.00000000, 0.00000000, - -0.27705082, 0.00000000, 0.00000000, 0.00000000, 0.53892886, - 0.00000000, 0.00000000, 0.00000000, -0.57514849, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00399794, -0.00000000, -0.00000000, - 0.00000000, 0.00443857, 0.00000000, 0.00000000, 0.00000000, - 0.00001168, 0.00000000, 0.00000000, 0.00000000, 0.00000014, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00399794, -0.00000000, - 0.00000000, 0.00000000, 0.00443857, 0.00000000, 0.00000000, - 0.00000000, 0.00001168, 0.00000000, 0.00000000, 0.00000000, - 0.00000014, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00399794, - 0.00000000, 0.00000000, 0.00000000, 0.00443857, 0.00000000, - 0.00000000, 0.00000000, 0.00001168, 0.00000000, 0.00000000, - 0.00000000, 0.00000014, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.02649975, -0.10233297, 0.00000000, 0.00000000, 0.00000000, - 0.28266851, 0.00000000, 0.00000000, 0.00000000, -0.57514849, - 0.00000000, 0.00000000, 0.00000000, 0.61390116, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00090768, 0.00000000, 0.00000000, - 0.00000000, 0.00082488, 0.00000000, 0.00000000, 0.00000000, - 0.00000014, 0.00000000, 0.00000000, 0.00000000, 0.00000101, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00090768, 0.00000000, - 0.00000000, 0.00000000, 0.00082488, 0.00000000, 0.00000000, - 0.00000000, 0.00000014, 0.00000000, 0.00000000, 0.00000000, - 0.00000101, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00090768, - 0.00000000, 0.00000000, 0.00000000, 0.00082488, 0.00000000, - 0.00000000, 0.00000000, 0.00000014, 0.00000000, 0.00000000, - 0.00000000, 0.00000101, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.00780364, 0.00000000, 0.00000000, - -0.50390182, 0.00000000, -0.50390182, 0.58734188, 0.00000000, - 0.00000000, -0.29367094, 0.00000000, -0.29367094}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 3.02341092, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.76202565, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.02341092, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.76202565, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.50390182, 0.00000000, 0.00000000, - 1.00780364, 0.00000000, -0.50390182, -0.29367094, 0.00000000, - 0.00000000, 0.58734188, 0.00000000, -0.29367094}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 3.02341092, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.76202565, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.50390182, 0.00000000, 0.00000000, - -0.50390182, 0.00000000, 1.00780364, -0.29367094, 0.00000000, - 0.00000000, -0.29367094, 0.00000000, 0.58734188}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.58734188, 0.00000000, 0.00000000, - -0.29367094, 0.00000000, -0.29367094, 0.34229931, 0.00000000, - 0.00000000, -0.17114965, 0.00000000, -0.17114965}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.76202565, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.02689792, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.76202565, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.02689792, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.29367094, 0.00000000, 0.00000000, - 0.58734188, 0.00000000, -0.29367094, -0.17114965, 0.00000000, - 0.00000000, 0.34229931, 0.00000000, -0.17114965}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.76202565, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.02689792, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.29367094, 0.00000000, 0.00000000, - -0.29367094, 0.00000000, 0.58734188, -0.17114965, 0.00000000, - 0.00000000, -0.17114965, 0.00000000, 0.34229931}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(30): { - tensor_t atom_dm{ - {2.20310198, 0.72360427, 0.00000000, 0.00000000, 0.00000000, - -0.25068208, 0.00000000, 0.00000000, 0.00000000, 0.02122125, - 0.00000000, 0.00000000, 0.00000000, -0.02625784, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.72360427, 2.58427879, 0.00000000, 0.00000000, 0.00000000, - -1.00601002, 0.00000000, 0.00000000, 0.00000000, 0.09211471, - 0.00000000, 0.00000000, 0.00000000, -0.10119958, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.27805052, 0.00000000, 0.00000000, - 0.00000000, -0.79594572, -0.00000000, -0.00000000, 0.00000000, - -0.00389703, -0.00000000, -0.00000000, 0.00000000, 0.00091201, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.27805052, 0.00000000, - 0.00000000, -0.00000000, -0.79594572, -0.00000000, 0.00000000, - -0.00000000, -0.00389703, -0.00000000, 0.00000000, 0.00000000, - 0.00091201, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27805052, - 0.00000000, -0.00000000, -0.00000000, -0.79594572, 0.00000000, - -0.00000000, -0.00000000, -0.00389703, 0.00000000, 0.00000000, - 0.00000000, 0.00091201, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.25068208, -1.00601002, 0.00000000, 0.00000000, 0.00000000, - 2.48946000, 0.00000000, 0.00000000, 0.00000000, -0.26985843, - 0.00000000, 0.00000000, 0.00000000, 0.27819409, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.79594572, -0.00000000, -0.00000000, - 0.00000000, 2.27718983, 0.00000000, 0.00000000, 0.00000000, - 0.00449817, 0.00000000, 0.00000000, 0.00000000, 0.00061607, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.79594572, -0.00000000, - 0.00000000, 0.00000000, 2.27718983, 0.00000000, 0.00000000, - 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, - 0.00061607, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.79594572, - 0.00000000, 0.00000000, 0.00000000, 2.27718983, 0.00000000, - 0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, - 0.00000000, 0.00061607, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02122125, 0.09211471, 0.00000000, 0.00000000, 0.00000000, - -0.26985843, 0.00000000, 0.00000000, 0.00000000, 0.53370497, - 0.00000000, 0.00000000, 0.00000000, -0.57468104, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00389703, -0.00000000, -0.00000000, - 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, - 0.00001159, 0.00000000, 0.00000000, 0.00000000, -0.00000009, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00389703, -0.00000000, - 0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, - 0.00000000, 0.00001159, 0.00000000, 0.00000000, -0.00000000, - -0.00000009, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00389703, - 0.00000000, 0.00000000, 0.00000000, 0.00449817, 0.00000000, - 0.00000000, 0.00000000, 0.00001159, 0.00000000, -0.00000000, - -0.00000000, -0.00000009, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.02625784, -0.10119958, 0.00000000, 0.00000000, 0.00000000, - 0.27819409, 0.00000000, 0.00000000, 0.00000000, -0.57468104, - 0.00000000, 0.00000000, 0.00000000, 0.61889471, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00091201, 0.00000000, 0.00000000, - 0.00000000, 0.00061607, 0.00000000, 0.00000000, 0.00000000, - -0.00000009, -0.00000000, -0.00000000, 0.00000000, 0.00000080, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00091201, 0.00000000, - 0.00000000, 0.00000000, 0.00061607, 0.00000000, 0.00000000, - -0.00000000, -0.00000009, -0.00000000, 0.00000000, 0.00000000, - 0.00000080, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00091201, - 0.00000000, 0.00000000, 0.00000000, 0.00061607, 0.00000000, - -0.00000000, -0.00000000, -0.00000009, 0.00000000, 0.00000000, - 0.00000000, 0.00000080, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.12559355, 0.00000000, 0.00000000, - -0.56279678, 0.00000000, -0.56279678, 0.65203283, 0.00000000, - 0.00000000, -0.32601642, 0.00000000, -0.32601642}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 3.37678066, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.37678066, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.95609849, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.56279678, 0.00000000, 0.00000000, - 1.12559355, 0.00000000, -0.56279678, -0.32601642, 0.00000000, - 0.00000000, 0.65203283, 0.00000000, -0.32601642}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 3.37678066, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.95609849, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.56279678, 0.00000000, 0.00000000, - -0.56279678, 0.00000000, 1.12559355, -0.32601642, 0.00000000, - 0.00000000, -0.32601642, 0.00000000, 0.65203283}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.65203283, 0.00000000, 0.00000000, - -0.32601642, 0.00000000, -0.32601642, 0.37770900, 0.00000000, - 0.00000000, -0.18885450, 0.00000000, -0.18885450}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.95609849, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.13312699, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.13312699, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.32601642, 0.00000000, 0.00000000, - 0.65203283, 0.00000000, -0.32601642, -0.18885450, 0.00000000, - 0.00000000, 0.37770900, 0.00000000, -0.18885450}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.95609849, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.13312699, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.32601642, 0.00000000, 0.00000000, - -0.32601642, 0.00000000, 0.65203283, -0.18885450, 0.00000000, - 0.00000000, -0.18885450, 0.00000000, 0.37770900}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - default: { - throw std::out_of_range("Atomic Density not available for Z"); - } - } -} - -} // namespace chemcache diff --git a/experimental/src/chemcache/atomic_densities/6-31g_star.cpp b/experimental/src/chemcache/atomic_densities/6-31g_star.cpp deleted file mode 100644 index dcfc84f9..00000000 --- a/experimental/src/chemcache/atomic_densities/6-31g_star.cpp +++ /dev/null @@ -1,4538 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -/* - * This file is autogenerated by: generate_densities.py - * - * NOTE: Any modifications made in this file will be lost next time - * generate_densities.py is run. - */ - -#include "atomic_densities.hpp" -#include - -namespace chemcache { - -using atomic_basis_pt = simde::AtomicBasisSetFromZ; -using atomic_den_pt = simde::AtomDenFromZ; -using atomic_den_t = simde::type::el_density; -using tensor_t = simde::type::tensor; -using atomic_bs_t = simde::type::atomic_basis_set; -using ao_bs_t = simde::type::ao_basis_set; -using aos_t = simde::type::ao_space; - -static constexpr auto module_desc = R"( -6-31g_star atomic densities ---------------------------------- - -This module returns precomputed atomic densities in this basis set. -This module was autogenerated. -)"; - -MODULE_CTOR(six_dash_31g_star_atom_dm) { - description(module_desc); - satisfies_property_type(); - add_submodule("AO Basis"); -} - -MODULE_RUN(six_dash_31g_star_atom_dm) { - const auto& [Z] = atomic_den_pt::unwrap_inputs(inputs); - auto& ao_mod = submods.at("AO Basis"); - auto atom_bs = ao_mod.run_as(Z); - // convert atomic_basis_set -> ao_basis_set -> ao_space - ao_bs_t ao_bs; - ao_bs.add_center(atom_bs); - aos_t aos(ao_bs); - auto rv = results(); - - switch(Z) { - case(1): { - tensor_t atom_dm{{0.18269721, 0.28443345}, - {0.28443345, 0.44282224}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(2): { - tensor_t atom_dm{{0.70112023, 0.60816932}, - {0.60816932, 0.52754136}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(3): { - tensor_t atom_dm{ - {2.03012448, -0.04058372, 0.00000000, 0.00000000, 0.00000000, - -0.13414098, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.04058372, 0.15402939, 0.00000000, 0.00000000, 0.00000000, - 0.25328705, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.13414098, 0.25328705, 0.00000000, 0.00000000, 0.00000000, - 0.41875690, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(4): { - tensor_t atom_dm{ - {2.09114622, -0.09637307, 0.00000000, 0.00000000, 0.00000000, - -0.34982363, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.09637307, 0.16729431, 0.00000000, 0.00000000, 0.00000000, - 0.43931476, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.34982363, 0.43931476, 0.00000000, 0.00000000, 0.00000000, - 1.15823849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(5): { - tensor_t atom_dm{ - {2.09518671, -0.14374228, 0.00000000, 0.00000000, 0.00000000, - -0.32329742, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.14374228, 0.30503210, 0.00000000, 0.00000000, 0.00000000, - 0.52416047, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.11715891, 0.00000000, 0.00000000, - 0.00000000, 0.10205005, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.11715891, 0.00000000, - 0.00000000, 0.00000000, 0.10205005, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.11715891, - 0.00000000, 0.00000000, 0.00000000, 0.10205005, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.32329742, 0.52416047, 0.00000000, 0.00000000, 0.00000000, - 0.90357680, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.10205005, 0.00000000, 0.00000000, - 0.00000000, 0.08888963, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.10205005, 0.00000000, - 0.00000000, 0.00000000, 0.08888963, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.10205005, - 0.00000000, 0.00000000, 0.00000000, 0.08888963, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(6): { - tensor_t atom_dm{ - {2.08938365, -0.17444484, 0.00000000, 0.00000000, 0.00000000, - -0.28441595, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.17444484, 0.44221456, 0.00000000, 0.00000000, 0.00000000, - 0.56692823, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.27847393, 0.00000000, 0.00000000, - 0.00000000, 0.20640694, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.27847393, 0.00000000, - 0.00000000, 0.00000000, 0.20640694, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.27847393, - 0.00000000, 0.00000000, 0.00000000, 0.20640694, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.28441595, 0.56692823, 0.00000000, 0.00000000, 0.00000000, - 0.72864167, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.20640694, 0.00000000, 0.00000000, - 0.00000000, 0.15299035, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.20640694, 0.00000000, - 0.00000000, 0.00000000, 0.15299035, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20640694, - 0.00000000, 0.00000000, 0.00000000, 0.15299035, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(7): { - tensor_t atom_dm{ - {2.08762791, -0.19651731, 0.00000000, 0.00000000, 0.00000000, - -0.26450633, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.19651731, 0.54346305, 0.00000000, 0.00000000, 0.00000000, - 0.58736420, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.45677976, 0.00000000, 0.00000000, - 0.00000000, 0.31451874, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.45677976, 0.00000000, - 0.00000000, 0.00000000, 0.31451874, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.45677976, - 0.00000000, 0.00000000, 0.00000000, 0.31451874, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.26450633, 0.58736420, 0.00000000, 0.00000000, 0.00000000, - 0.63615850, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.31451874, 0.00000000, 0.00000000, - 0.00000000, 0.21656397, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.31451874, 0.00000000, - 0.00000000, 0.00000000, 0.21656397, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31451874, - 0.00000000, 0.00000000, 0.00000000, 0.21656397, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(8): { - tensor_t atom_dm{ - {2.09261376, -0.21864494, 0.00000000, 0.00000000, 0.00000000, - -0.25894505, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.21864494, 0.61469296, 0.00000000, 0.00000000, 0.00000000, - 0.59376175, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.64037418, 0.00000000, 0.00000000, - 0.00000000, 0.41836429, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.64037418, 0.00000000, - 0.00000000, 0.00000000, 0.41836429, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.64037418, - 0.00000000, 0.00000000, 0.00000000, 0.41836429, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.25894505, 0.59376175, 0.00000000, 0.00000000, 0.00000000, - 0.57467468, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.41836429, 0.00000000, 0.00000000, - 0.00000000, 0.27332251, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.41836429, 0.00000000, - 0.00000000, 0.00000000, 0.27332251, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.41836429, - 0.00000000, 0.00000000, 0.00000000, 0.27332251, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(9): { - tensor_t atom_dm{ - {2.09889066, -0.22052462, 0.00000000, 0.00000000, 0.00000000, - -0.27420690, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.22052462, 0.58645017, 0.00000000, 0.00000000, 0.00000000, - 0.59585376, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.78650757, 0.00000000, 0.00000000, - 0.00000000, 0.52723574, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.78650757, 0.00000000, - 0.00000000, 0.00000000, 0.52723574, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.78650757, - 0.00000000, 0.00000000, 0.00000000, 0.52723574, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.27420690, 0.59585376, 0.00000000, 0.00000000, 0.00000000, - 0.60665551, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.52723574, 0.00000000, 0.00000000, - 0.00000000, 0.35343274, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.52723574, 0.00000000, - 0.00000000, 0.00000000, 0.35343274, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52723574, - 0.00000000, 0.00000000, 0.00000000, 0.35343274, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(10): { - tensor_t atom_dm{ - {2.10194953, -0.22714548, 0.00000000, 0.00000000, 0.00000000, - -0.27610757, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.22714548, 0.59606373, 0.00000000, 0.00000000, 0.00000000, - 0.59832763, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.95287394, 0.00000000, 0.00000000, - 0.00000000, 0.63408182, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.95287394, 0.00000000, - 0.00000000, 0.00000000, 0.63408182, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.95287394, - 0.00000000, 0.00000000, 0.00000000, 0.63408182, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.27610757, 0.59832763, 0.00000000, 0.00000000, 0.00000000, - 0.60174807, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.63408182, 0.00000000, 0.00000000, - 0.00000000, 0.42194433, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.63408182, 0.00000000, - 0.00000000, 0.00000000, 0.42194433, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.63408182, - 0.00000000, 0.00000000, 0.00000000, 0.42194433, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(11): { - tensor_t atom_dm{ - {2.11370419, -0.49434519, 0.00000000, 0.00000000, 0.00000000, - 0.01671903, 0.00000000, 0.00000000, 0.00000000, 0.01861954, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.49434519, 2.15006827, 0.00000000, 0.00000000, 0.00000000, - -0.10603037, 0.00000000, 0.00000000, 0.00000000, -0.09887111, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.99266037, 0.00000000, 0.00000000, - 0.00000000, 0.02009211, 0.00000000, 0.00000000, 0.00000000, - -0.00293043, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.99266037, 0.00000000, - 0.00000000, 0.00000000, 0.02009211, 0.00000000, 0.00000000, - -0.00000000, -0.00293043, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99266037, - 0.00000000, 0.00000000, 0.00000000, 0.02009211, 0.00000000, - -0.00000000, -0.00000000, -0.00293043, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.01671903, -0.10603037, 0.00000000, 0.00000000, 0.00000000, - 0.24134607, 0.00000000, 0.00000000, 0.00000000, 0.27466501, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.02009211, 0.00000000, 0.00000000, - 0.00000000, 0.00020259, 0.00000000, 0.00000000, 0.00000000, - -0.00002955, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.02009211, 0.00000000, - 0.00000000, 0.00000000, 0.00020259, 0.00000000, 0.00000000, - -0.00000000, -0.00002955, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02009211, - 0.00000000, 0.00000000, 0.00000000, 0.00020259, 0.00000000, - -0.00000000, -0.00000000, -0.00002955, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.01861954, -0.09887111, 0.00000000, 0.00000000, 0.00000000, - 0.27466501, 0.00000000, 0.00000000, 0.00000000, 0.31282042, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00293043, -0.00000000, -0.00000000, - 0.00000000, -0.00002955, -0.00000000, -0.00000000, 0.00000000, - 0.00000431, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00293043, -0.00000000, - 0.00000000, -0.00000000, -0.00002955, -0.00000000, 0.00000000, - 0.00000000, 0.00000431, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00293043, - 0.00000000, -0.00000000, -0.00000000, -0.00002955, 0.00000000, - 0.00000000, 0.00000000, 0.00000431, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(12): { - tensor_t atom_dm{ - {2.12462115, -0.52797096, 0.00000000, 0.00000000, 0.00000000, - 0.04120792, 0.00000000, 0.00000000, 0.00000000, 0.05355548, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.52797096, 2.24080563, 0.00000000, 0.00000000, 0.00000000, - -0.24760882, 0.00000000, 0.00000000, 0.00000000, -0.27500828, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.98049259, 0.00000000, 0.00000000, - 0.00000000, 0.04547735, 0.00000000, 0.00000000, 0.00000000, - -0.01277885, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.98049259, 0.00000000, - 0.00000000, 0.00000000, 0.04547735, 0.00000000, 0.00000000, - -0.00000000, -0.01277885, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98049259, - 0.00000000, 0.00000000, 0.00000000, 0.04547735, 0.00000000, - -0.00000000, -0.00000000, -0.01277885, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.04120792, -0.24760882, 0.00000000, 0.00000000, 0.00000000, - 0.52905930, 0.00000000, 0.00000000, 0.00000000, 0.56826481, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.04547735, 0.00000000, 0.00000000, - 0.00000000, 0.00104428, 0.00000000, 0.00000000, 0.00000000, - -0.00029344, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.04547735, 0.00000000, - 0.00000000, 0.00000000, 0.00104428, 0.00000000, 0.00000000, - -0.00000000, -0.00029344, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04547735, - 0.00000000, 0.00000000, 0.00000000, 0.00104428, 0.00000000, - -0.00000000, -0.00000000, -0.00029344, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.05355548, -0.27500828, 0.00000000, 0.00000000, 0.00000000, - 0.56826481, 0.00000000, 0.00000000, 0.00000000, 0.61043956, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.01277885, -0.00000000, -0.00000000, - 0.00000000, -0.00029344, -0.00000000, -0.00000000, 0.00000000, - 0.00008245, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.01277885, -0.00000000, - 0.00000000, -0.00000000, -0.00029344, -0.00000000, 0.00000000, - 0.00000000, 0.00008245, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01277885, - 0.00000000, -0.00000000, -0.00000000, -0.00029344, 0.00000000, - 0.00000000, 0.00000000, 0.00008245, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(13): { - tensor_t atom_dm{ - {2.13445866, -0.55387399, 0.00000000, 0.00000000, 0.00000000, - 0.06687368, 0.00000000, 0.00000000, 0.00000000, 0.05141716, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.55387399, 2.28521007, 0.00000000, 0.00000000, 0.00000000, - -0.36278384, 0.00000000, 0.00000000, 0.00000000, -0.24191748, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.99217823, 0.00000000, 0.00000000, - 0.00000000, 0.00497469, 0.00000000, 0.00000000, 0.00000000, - -0.04552572, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.99217823, 0.00000000, - 0.00000000, 0.00000000, 0.00497469, 0.00000000, 0.00000000, - -0.00000000, -0.04552572, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99217823, - 0.00000000, 0.00000000, 0.00000000, 0.00497469, 0.00000000, - -0.00000000, -0.00000000, -0.04552572, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06687368, -0.36278384, 0.00000000, 0.00000000, 0.00000000, - 0.87320626, 0.00000000, 0.00000000, 0.00000000, 0.55229566, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00497469, 0.00000000, 0.00000000, - 0.00000000, 0.10492279, 0.00000000, 0.00000000, 0.00000000, - 0.10334563, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00497469, 0.00000000, - 0.00000000, 0.00000000, 0.10492279, 0.00000000, 0.00000000, - 0.00000000, 0.10334563, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00497469, - 0.00000000, 0.00000000, 0.00000000, 0.10492279, 0.00000000, - 0.00000000, 0.00000000, 0.10334563, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.05141716, -0.24191748, 0.00000000, 0.00000000, 0.00000000, - 0.55229566, 0.00000000, 0.00000000, 0.00000000, 0.34941343, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.04552572, -0.00000000, -0.00000000, - 0.00000000, 0.10334563, 0.00000000, 0.00000000, 0.00000000, - 0.10306869, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.04552572, -0.00000000, - 0.00000000, 0.00000000, 0.10334563, 0.00000000, 0.00000000, - 0.00000000, 0.10306869, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04552572, - 0.00000000, 0.00000000, 0.00000000, 0.10334563, 0.00000000, - 0.00000000, 0.00000000, 0.10306869, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(14): { - tensor_t atom_dm{ - {2.14314423, -0.57605207, 0.00000000, 0.00000000, 0.00000000, - 0.07706892, 0.00000000, 0.00000000, 0.00000000, 0.05843036, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.57605207, 2.32088566, 0.00000000, 0.00000000, 0.00000000, - -0.40002369, 0.00000000, 0.00000000, 0.00000000, -0.26178464, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.00970621, 0.00000000, 0.00000000, - 0.00000000, -0.04906751, -0.00000000, -0.00000000, 0.00000000, - -0.08474037, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.00970621, 0.00000000, - 0.00000000, -0.00000000, -0.04906751, -0.00000000, 0.00000000, - -0.00000000, -0.08474037, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00970621, - 0.00000000, -0.00000000, -0.00000000, -0.04906751, 0.00000000, - -0.00000000, -0.00000000, -0.08474037, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.07706892, -0.40002369, 0.00000000, 0.00000000, 0.00000000, - 0.91846213, 0.00000000, 0.00000000, 0.00000000, 0.55079957, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.04906751, -0.00000000, -0.00000000, - 0.00000000, 0.25818158, 0.00000000, 0.00000000, 0.00000000, - 0.20623976, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.04906751, -0.00000000, - 0.00000000, 0.00000000, 0.25818158, 0.00000000, 0.00000000, - 0.00000000, 0.20623976, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04906751, - 0.00000000, 0.00000000, 0.00000000, 0.25818158, 0.00000000, - 0.00000000, 0.00000000, 0.20623976, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.05843036, -0.26178464, 0.00000000, 0.00000000, 0.00000000, - 0.55079957, 0.00000000, 0.00000000, 0.00000000, 0.33055877, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.08474037, -0.00000000, -0.00000000, - 0.00000000, 0.20623976, 0.00000000, 0.00000000, 0.00000000, - 0.16578471, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.08474037, -0.00000000, - 0.00000000, 0.00000000, 0.20623976, 0.00000000, 0.00000000, - 0.00000000, 0.16578471, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.08474037, - 0.00000000, 0.00000000, 0.00000000, 0.20623976, 0.00000000, - 0.00000000, 0.00000000, 0.16578471, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(15): { - tensor_t atom_dm{ - {2.15074644, -0.59576899, 0.00000000, 0.00000000, 0.00000000, - 0.08934378, 0.00000000, 0.00000000, 0.00000000, 0.06045363, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.59576899, 2.35812667, 0.00000000, 0.00000000, 0.00000000, - -0.45513277, 0.00000000, 0.00000000, 0.00000000, -0.26442064, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.03890792, 0.00000000, 0.00000000, - 0.00000000, -0.12862884, -0.00000000, -0.00000000, 0.00000000, - -0.11930226, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.03890792, 0.00000000, - 0.00000000, -0.00000000, -0.12862884, -0.00000000, 0.00000000, - -0.00000000, -0.11930226, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.03890792, - 0.00000000, -0.00000000, -0.00000000, -0.12862884, 0.00000000, - -0.00000000, -0.00000000, -0.11930226, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.08934378, -0.45513277, 0.00000000, 0.00000000, 0.00000000, - 1.00944435, 0.00000000, 0.00000000, 0.00000000, 0.53932102, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.12862884, -0.00000000, -0.00000000, - 0.00000000, 0.45778516, 0.00000000, 0.00000000, 0.00000000, - 0.30233073, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.12862884, -0.00000000, - 0.00000000, 0.00000000, 0.45778516, 0.00000000, 0.00000000, - 0.00000000, 0.30233073, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.12862884, - 0.00000000, 0.00000000, 0.00000000, 0.45778516, 0.00000000, - 0.00000000, 0.00000000, 0.30233073, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06045363, -0.26442064, 0.00000000, 0.00000000, 0.00000000, - 0.53932102, 0.00000000, 0.00000000, 0.00000000, 0.28838183, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.11930226, -0.00000000, -0.00000000, - 0.00000000, 0.30233073, 0.00000000, 0.00000000, 0.00000000, - 0.20025469, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.11930226, -0.00000000, - 0.00000000, 0.00000000, 0.30233073, 0.00000000, 0.00000000, - 0.00000000, 0.20025469, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.11930226, - 0.00000000, 0.00000000, 0.00000000, 0.30233073, 0.00000000, - 0.00000000, 0.00000000, 0.20025469, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(16): { - tensor_t atom_dm{ - {2.15806283, -0.61358860, 0.00000000, 0.00000000, 0.00000000, - 0.10112096, 0.00000000, 0.00000000, 0.00000000, 0.05902638, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.61358860, 2.38784530, 0.00000000, 0.00000000, 0.00000000, - -0.51004517, 0.00000000, 0.00000000, 0.00000000, -0.25393646, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.07051677, 0.00000000, 0.00000000, - 0.00000000, -0.21823564, -0.00000000, -0.00000000, 0.00000000, - -0.15457729, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.07051677, 0.00000000, - 0.00000000, -0.00000000, -0.21823564, -0.00000000, 0.00000000, - -0.00000000, -0.15457729, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07051677, - 0.00000000, -0.00000000, -0.00000000, -0.21823564, 0.00000000, - -0.00000000, -0.00000000, -0.15457729, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.10112096, -0.51004517, 0.00000000, 0.00000000, 0.00000000, - 1.15607984, 0.00000000, 0.00000000, 0.00000000, 0.51002739, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.21823564, -0.00000000, -0.00000000, - 0.00000000, 0.70781815, 0.00000000, 0.00000000, 0.00000000, - 0.39104074, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.21823564, -0.00000000, - 0.00000000, 0.00000000, 0.70781815, 0.00000000, 0.00000000, - 0.00000000, 0.39104074, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.21823564, - 0.00000000, 0.00000000, 0.00000000, 0.70781815, 0.00000000, - 0.00000000, 0.00000000, 0.39104074, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.05902638, -0.25393646, 0.00000000, 0.00000000, 0.00000000, - 0.51002739, 0.00000000, 0.00000000, 0.00000000, 0.22541850, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.15457729, -0.00000000, -0.00000000, - 0.00000000, 0.39104074, 0.00000000, 0.00000000, 0.00000000, - 0.21661155, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.15457729, -0.00000000, - 0.00000000, 0.00000000, 0.39104074, 0.00000000, 0.00000000, - 0.00000000, 0.21661155, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.15457729, - 0.00000000, 0.00000000, 0.00000000, 0.39104074, 0.00000000, - 0.00000000, 0.00000000, 0.21661155, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(17): { - tensor_t atom_dm{ - {2.16473093, -0.62983925, 0.00000000, 0.00000000, 0.00000000, - 0.10826058, 0.00000000, 0.00000000, 0.00000000, 0.06234224, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.62983925, 2.41487689, 0.00000000, 0.00000000, 0.00000000, - -0.53749835, 0.00000000, 0.00000000, 0.00000000, -0.26439108, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.10960023, 0.00000000, 0.00000000, - 0.00000000, -0.31406128, -0.00000000, -0.00000000, 0.00000000, - -0.19466399, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.10960023, 0.00000000, - 0.00000000, -0.00000000, -0.31406128, -0.00000000, 0.00000000, - -0.00000000, -0.19466399, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.10960023, - 0.00000000, -0.00000000, -0.00000000, -0.31406128, 0.00000000, - -0.00000000, -0.00000000, -0.19466399, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.10826058, -0.53749835, 0.00000000, 0.00000000, 0.00000000, - 1.17883297, 0.00000000, 0.00000000, 0.00000000, 0.51164821, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.31406128, -0.00000000, -0.00000000, - 0.00000000, 0.93057074, 0.00000000, 0.00000000, 0.00000000, - 0.48493490, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.31406128, -0.00000000, - 0.00000000, 0.00000000, 0.93057074, 0.00000000, 0.00000000, - 0.00000000, 0.48493490, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.31406128, - 0.00000000, 0.00000000, 0.00000000, 0.93057074, 0.00000000, - 0.00000000, 0.00000000, 0.48493490, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06234224, -0.26439108, 0.00000000, 0.00000000, 0.00000000, - 0.51164821, 0.00000000, 0.00000000, 0.00000000, 0.22254091, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.19466399, -0.00000000, -0.00000000, - 0.00000000, 0.48493490, 0.00000000, 0.00000000, 0.00000000, - 0.25318681, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.19466399, -0.00000000, - 0.00000000, 0.00000000, 0.48493490, 0.00000000, 0.00000000, - 0.00000000, 0.25318681, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.19466399, - 0.00000000, 0.00000000, 0.00000000, 0.48493490, 0.00000000, - 0.00000000, 0.00000000, 0.25318681, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(18): { - tensor_t atom_dm{ - {2.17053806, -0.64328526, 0.00000000, 0.00000000, 0.00000000, - 0.11132369, 0.00000000, 0.00000000, 0.00000000, 0.06818525, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.64328526, 2.43234802, 0.00000000, 0.00000000, 0.00000000, - -0.54093188, 0.00000000, 0.00000000, 0.00000000, -0.28330644, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.15037811, 0.00000000, 0.00000000, - 0.00000000, -0.40731023, -0.00000000, -0.00000000, 0.00000000, - -0.24053985, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.15037811, 0.00000000, - 0.00000000, -0.00000000, -0.40731023, -0.00000000, 0.00000000, - -0.00000000, -0.24053985, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.15037811, - 0.00000000, -0.00000000, -0.00000000, -0.40731023, 0.00000000, - -0.00000000, -0.00000000, -0.24053985, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.11132369, -0.54093188, 0.00000000, 0.00000000, 0.00000000, - 1.14932068, 0.00000000, 0.00000000, 0.00000000, 0.52521571, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.40731023, -0.00000000, -0.00000000, - 0.00000000, 1.13413850, 0.00000000, 0.00000000, 0.00000000, - 0.58407620, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.40731023, -0.00000000, - 0.00000000, 0.00000000, 1.13413850, 0.00000000, 0.00000000, - 0.00000000, 0.58407620, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.40731023, - 0.00000000, 0.00000000, 0.00000000, 1.13413850, 0.00000000, - 0.00000000, 0.00000000, 0.58407620, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06818525, -0.28330644, 0.00000000, 0.00000000, 0.00000000, - 0.52521571, 0.00000000, 0.00000000, 0.00000000, 0.24063973, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.24053985, -0.00000000, -0.00000000, - 0.00000000, 0.58407620, 0.00000000, 0.00000000, 0.00000000, - 0.30126924, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.24053985, -0.00000000, - 0.00000000, 0.00000000, 0.58407620, 0.00000000, 0.00000000, - 0.00000000, 0.30126924, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.24053985, - 0.00000000, 0.00000000, 0.00000000, 0.58407620, 0.00000000, - 0.00000000, 0.00000000, 0.30126924, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(19): { - tensor_t atom_dm{ - {2.17075362, -0.64817589, 0.00000000, 0.00000000, 0.00000000, - -0.19576505, 0.00000000, 0.00000000, 0.00000000, -0.00901556, - 0.00000000, 0.00000000, 0.00000000, -0.00905588, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.64817589, 2.46669358, 0.00000000, 0.00000000, 0.00000000, - 0.85557088, 0.00000000, 0.00000000, 0.00000000, 0.04598118, - 0.00000000, 0.00000000, 0.00000000, 0.03632534, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.19032233, 0.00000000, 0.00000000, - 0.00000000, -0.64544192, -0.00000000, -0.00000000, 0.00000000, - -0.00354418, -0.00000000, -0.00000000, 0.00000000, 0.00120392, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.19032233, 0.00000000, - 0.00000000, -0.00000000, -0.64544192, -0.00000000, 0.00000000, - -0.00000000, -0.00354418, -0.00000000, 0.00000000, 0.00000000, - 0.00120392, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19032233, - 0.00000000, -0.00000000, -0.00000000, -0.64544192, 0.00000000, - -0.00000000, -0.00000000, -0.00354418, 0.00000000, 0.00000000, - 0.00000000, 0.00120392, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.19576505, 0.85557088, 0.00000000, 0.00000000, 0.00000000, - 2.34220941, 0.00000000, 0.00000000, 0.00000000, 0.14859480, - 0.00000000, 0.00000000, 0.00000000, 0.10404991, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.64544192, -0.00000000, -0.00000000, - 0.00000000, 2.18998711, 0.00000000, 0.00000000, 0.00000000, - 0.00053901, 0.00000000, 0.00000000, 0.00000000, 0.00195170, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.64544192, -0.00000000, - 0.00000000, 0.00000000, 2.18998711, 0.00000000, 0.00000000, - 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, - 0.00195170, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.64544192, - 0.00000000, 0.00000000, 0.00000000, 2.18998711, 0.00000000, - 0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, - 0.00000000, 0.00195170, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.00901556, 0.04598118, 0.00000000, 0.00000000, 0.00000000, - 0.14859480, 0.00000000, 0.00000000, 0.00000000, 0.37127451, - 0.00000000, 0.00000000, 0.00000000, 0.26993907, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00354418, -0.00000000, -0.00000000, - 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, - 0.00000586, 0.00000000, 0.00000000, 0.00000000, -0.00000253, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00354418, -0.00000000, - 0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, - 0.00000000, 0.00000586, 0.00000000, 0.00000000, -0.00000000, - -0.00000253, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00354418, - 0.00000000, 0.00000000, 0.00000000, 0.00053901, 0.00000000, - 0.00000000, 0.00000000, 0.00000586, 0.00000000, -0.00000000, - -0.00000000, -0.00000253, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.00905588, 0.03632534, 0.00000000, 0.00000000, 0.00000000, - 0.10404991, 0.00000000, 0.00000000, 0.00000000, 0.26993907, - 0.00000000, 0.00000000, 0.00000000, 0.19627923, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00120392, 0.00000000, 0.00000000, - 0.00000000, 0.00195170, 0.00000000, 0.00000000, 0.00000000, - -0.00000253, -0.00000000, -0.00000000, 0.00000000, 0.00000332, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00120392, 0.00000000, - 0.00000000, 0.00000000, 0.00195170, 0.00000000, 0.00000000, - -0.00000000, -0.00000253, -0.00000000, 0.00000000, 0.00000000, - 0.00000332, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00120392, - 0.00000000, 0.00000000, 0.00000000, 0.00195170, 0.00000000, - -0.00000000, -0.00000000, -0.00000253, 0.00000000, 0.00000000, - 0.00000000, 0.00000332, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(20): { - tensor_t atom_dm{ - {2.17646461, 0.66513016, 0.00000000, 0.00000000, 0.00000000, - -0.21743523, 0.00000000, 0.00000000, 0.00000000, -0.02477063, - 0.00000000, 0.00000000, 0.00000000, -0.02503432, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.66513016, 2.51466945, 0.00000000, 0.00000000, 0.00000000, - -0.94564182, 0.00000000, 0.00000000, 0.00000000, -0.11685740, - 0.00000000, 0.00000000, 0.00000000, -0.10338813, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.21696561, 0.00000000, 0.00000000, - 0.00000000, -0.69559339, -0.00000000, -0.00000000, 0.00000000, - -0.00447026, -0.00000000, -0.00000000, 0.00000000, 0.00149519, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.21696561, 0.00000000, - 0.00000000, -0.00000000, -0.69559339, -0.00000000, 0.00000000, - -0.00000000, -0.00447026, -0.00000000, 0.00000000, 0.00000000, - 0.00149519, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21696561, - 0.00000000, -0.00000000, -0.00000000, -0.69559339, 0.00000000, - -0.00000000, -0.00000000, -0.00447026, 0.00000000, 0.00000000, - 0.00000000, 0.00149519, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.21743523, -0.94564182, 0.00000000, 0.00000000, 0.00000000, - 2.50334293, 0.00000000, 0.00000000, 0.00000000, 0.36230806, - 0.00000000, 0.00000000, 0.00000000, 0.30163017, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.69559339, -0.00000000, -0.00000000, - 0.00000000, 2.21686214, 0.00000000, 0.00000000, 0.00000000, - -0.00083393, -0.00000000, -0.00000000, 0.00000000, 0.00313466, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.69559339, -0.00000000, - 0.00000000, 0.00000000, 2.21686214, 0.00000000, 0.00000000, - -0.00000000, -0.00083393, -0.00000000, 0.00000000, 0.00000000, - 0.00313466, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.69559339, - 0.00000000, 0.00000000, 0.00000000, 2.21686214, 0.00000000, - -0.00000000, -0.00000000, -0.00083393, 0.00000000, 0.00000000, - 0.00000000, 0.00313466, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.02477063, -0.11685740, 0.00000000, 0.00000000, 0.00000000, - 0.36230806, 0.00000000, 0.00000000, 0.00000000, 0.67439152, - 0.00000000, 0.00000000, 0.00000000, 0.57244104, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00447026, -0.00000000, -0.00000000, - 0.00000000, -0.00083393, -0.00000000, -0.00000000, 0.00000000, - 0.00001152, 0.00000000, 0.00000000, 0.00000000, -0.00000705, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00447026, -0.00000000, - 0.00000000, -0.00000000, -0.00083393, -0.00000000, 0.00000000, - 0.00000000, 0.00001152, 0.00000000, 0.00000000, -0.00000000, - -0.00000705, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00447026, - 0.00000000, -0.00000000, -0.00000000, -0.00083393, 0.00000000, - 0.00000000, 0.00000000, 0.00001152, 0.00000000, -0.00000000, - -0.00000000, -0.00000705, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.02503432, -0.10338813, 0.00000000, 0.00000000, 0.00000000, - 0.30163017, 0.00000000, 0.00000000, 0.00000000, 0.57244104, - 0.00000000, 0.00000000, 0.00000000, 0.48594113, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00149519, 0.00000000, 0.00000000, - 0.00000000, 0.00313466, 0.00000000, 0.00000000, 0.00000000, - -0.00000705, -0.00000000, -0.00000000, 0.00000000, 0.00000751, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00149519, 0.00000000, - 0.00000000, 0.00000000, 0.00313466, 0.00000000, 0.00000000, - -0.00000000, -0.00000705, -0.00000000, 0.00000000, 0.00000000, - 0.00000751, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00149519, - 0.00000000, 0.00000000, 0.00000000, 0.00313466, 0.00000000, - -0.00000000, -0.00000000, -0.00000705, 0.00000000, 0.00000000, - 0.00000000, 0.00000751, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(21): { - tensor_t atom_dm{ - {2.18057676, 0.67293203, 0.00000000, 0.00000000, 0.00000000, - -0.22499314, 0.00000000, 0.00000000, 0.00000000, 0.02494216, - 0.00000000, 0.00000000, 0.00000000, -0.02667499, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.67293203, 2.51282899, 0.00000000, 0.00000000, 0.00000000, - -0.93831437, 0.00000000, 0.00000000, 0.00000000, 0.11255612, - 0.00000000, 0.00000000, 0.00000000, -0.10598924, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.22330994, 0.00000000, 0.00000000, - 0.00000000, -0.70540345, -0.00000000, -0.00000000, 0.00000000, - -0.00473912, -0.00000000, -0.00000000, 0.00000000, 0.00076517, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.22330994, 0.00000000, - 0.00000000, -0.00000000, -0.70540345, -0.00000000, 0.00000000, - -0.00000000, -0.00473912, -0.00000000, 0.00000000, 0.00000000, - 0.00076517, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22330994, - 0.00000000, -0.00000000, -0.00000000, -0.70540345, 0.00000000, - -0.00000000, -0.00000000, -0.00473912, 0.00000000, 0.00000000, - 0.00000000, 0.00076517, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.22499314, -0.93831437, 0.00000000, 0.00000000, 0.00000000, - 2.49629975, 0.00000000, 0.00000000, 0.00000000, -0.34989439, - 0.00000000, 0.00000000, 0.00000000, 0.31221155, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.70540345, -0.00000000, -0.00000000, - 0.00000000, 2.22271326, 0.00000000, 0.00000000, 0.00000000, - 0.00210615, 0.00000000, 0.00000000, 0.00000000, 0.00414011, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(22): { - tensor_t atom_dm{ - {2.18411283, 0.68125212, 0.00000000, 0.00000000, 0.00000000, - -0.22988141, 0.00000000, 0.00000000, 0.00000000, 0.02485657, - 0.00000000, 0.00000000, 0.00000000, -0.02671478, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.68125212, 2.52604868, 0.00000000, 0.00000000, 0.00000000, - -0.95265293, 0.00000000, 0.00000000, 0.00000000, 0.11152831, - 0.00000000, 0.00000000, 0.00000000, -0.10572976, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(23): { - tensor_t atom_dm{ - {2.18728872, 0.68855596, 0.00000000, 0.00000000, 0.00000000, - -0.23382772, 0.00000000, 0.00000000, 0.00000000, 0.02458803, - 0.00000000, 0.00000000, 0.00000000, -0.02663872, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.24174391, 0.00000000, - 0.00000000, -0.00000000, -0.73650277, -0.00000000, 0.00000000, - -0.00000000, -0.00335282, -0.00000000, 0.00000000, 0.00000000, - 0.00023411, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24174391, - 0.00000000, -0.00000000, -0.00000000, -0.73650277, 0.00000000, - -0.00000000, -0.00000000, -0.00335282, 0.00000000, 0.00000000, - 0.00000000, 0.00023411, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - 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atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(24): { - tensor_t atom_dm{ - {2.19015834, 0.69508781, 0.00000000, 0.00000000, 0.00000000, - -0.23717009, 0.00000000, 0.00000000, 0.00000000, 0.02426261, - 0.00000000, 0.00000000, 0.00000000, -0.02645896, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.69508781, 2.54636697, 0.00000000, 0.00000000, 0.00000000, - -0.97271338, 0.00000000, 0.00000000, 0.00000000, 0.10770838, - 0.00000000, 0.00000000, 0.00000000, -0.10395776, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.24889481, 0.00000000, 0.00000000, - 0.00000000, -0.74850985, -0.00000000, -0.00000000, 0.00000000, - -0.00293125, -0.00000000, -0.00000000, 0.00000000, 0.00010044, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.24889481, 0.00000000, - 0.00000000, -0.00000000, -0.74850985, -0.00000000, 0.00000000, - -0.00000000, -0.00293125, -0.00000000, 0.00000000, 0.00000000, - 0.00010044, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - 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{0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(25): { - tensor_t atom_dm{ - {2.19276495, 0.70087164, 0.00000000, 0.00000000, 0.00000000, - -0.23984977, 0.00000000, 0.00000000, 0.00000000, 0.02397536, - 0.00000000, 0.00000000, 0.00000000, -0.02603868, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.70087164, 2.55401188, 0.00000000, 0.00000000, 0.00000000, - -0.97926427, 0.00000000, 0.00000000, 0.00000000, 0.10587984, - 0.00000000, 0.00000000, 0.00000000, -0.10200291, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.25469775, 0.00000000, 0.00000000, - 0.00000000, -0.75894106, -0.00000000, -0.00000000, 0.00000000, - -0.00214005, -0.00000000, -0.00000000, 0.00000000, -0.00030432, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.25469775, 0.00000000, - 0.00000000, -0.00000000, -0.75894106, -0.00000000, 0.00000000, - -0.00000000, -0.00214005, -0.00000000, 0.00000000, -0.00000000, - -0.00030432, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25469775, - 0.00000000, -0.00000000, -0.00000000, -0.75894106, 0.00000000, - -0.00000000, -0.00000000, -0.00214005, 0.00000000, -0.00000000, - -0.00000000, -0.00030432, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.23984977, -0.97926427, 0.00000000, 0.00000000, 0.00000000, - 2.49424162, 0.00000000, 0.00000000, 0.00000000, -0.31489061, - 0.00000000, 0.00000000, 0.00000000, 0.28716757, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.75894106, -0.00000000, -0.00000000, - 0.00000000, 2.25396735, 0.00000000, 0.00000000, 0.00000000, - -0.00341220, -0.00000000, -0.00000000, 0.00000000, 0.00570931, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.75894106, -0.00000000, - 0.00000000, 0.00000000, 2.25396735, 0.00000000, 0.00000000, - 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{0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.26371886, 0.00000000, 0.00000000, - 0.52743772, 0.00000000, -0.26371886, -0.16489968, 0.00000000, - 0.00000000, 0.32979936, 0.00000000, -0.16489968, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.58231317, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.98939808, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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-0.16489968, 0.00000000, 0.32979936, -0.10310944, 0.00000000, - 0.00000000, -0.10310944, 0.00000000, 0.20621888, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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{0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(26): { - tensor_t atom_dm{ - {2.19512522, 0.70632948, 0.00000000, 0.00000000, 0.00000000, - -0.24286517, 0.00000000, 0.00000000, 0.00000000, 0.02299704, - 0.00000000, 0.00000000, 0.00000000, -0.02670220, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.70632948, 2.56275066, 0.00000000, 0.00000000, 0.00000000, - -0.98831142, 0.00000000, 0.00000000, 0.00000000, 0.10153969, - 0.00000000, 0.00000000, 0.00000000, -0.10455076, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.26081211, 0.00000000, 0.00000000, - 0.00000000, -0.76887255, -0.00000000, -0.00000000, 0.00000000, - -0.00300773, -0.00000000, -0.00000000, 0.00000000, 0.00012237, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.26081211, 0.00000000, - 0.00000000, -0.00000000, -0.76887255, -0.00000000, 0.00000000, - -0.00000000, -0.00300773, -0.00000000, 0.00000000, 0.00000000, - 0.00012237, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26081211, - 0.00000000, -0.00000000, -0.00000000, -0.76887255, 0.00000000, - -0.00000000, -0.00000000, -0.00300773, 0.00000000, 0.00000000, - 0.00000000, 0.00012237, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.24286517, -0.98831142, 0.00000000, 0.00000000, 0.00000000, - 2.49539179, 0.00000000, 0.00000000, 0.00000000, -0.29969789, - 0.00000000, 0.00000000, 0.00000000, 0.29189225, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.76887255, -0.00000000, -0.00000000, - 0.00000000, 2.26084729, 0.00000000, 0.00000000, 0.00000000, - -0.00021390, -0.00000000, -0.00000000, 0.00000000, 0.00402145, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.76887255, -0.00000000, - 0.00000000, 0.00000000, 2.26084729, 0.00000000, 0.00000000, - -0.00000000, -0.00021390, -0.00000000, 0.00000000, 0.00000000, - 0.00402145, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76887255, - 0.00000000, 0.00000000, 0.00000000, 2.26084729, 0.00000000, - 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{0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(27): { - tensor_t atom_dm{ - {2.19745678, 0.71138571, 0.00000000, 0.00000000, 0.00000000, - -0.24520765, 0.00000000, 0.00000000, 0.00000000, 0.02270569, - 0.00000000, 0.00000000, 0.00000000, -0.02654266, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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{0.00000000, 0.00000000, 0.00000000, 2.26595044, 0.00000000, - 0.00000000, -0.00000000, -0.77658557, -0.00000000, 0.00000000, - -0.00000000, -0.00354336, -0.00000000, 0.00000000, 0.00000000, - 0.00058392, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26595044, - 0.00000000, -0.00000000, -0.00000000, -0.77658557, 0.00000000, - -0.00000000, -0.00000000, -0.00354336, 0.00000000, 0.00000000, - 0.00000000, 0.00058392, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.24520765, -0.99361825, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00058392, - 0.00000000, 0.00000000, 0.00000000, 0.00222703, 0.00000000, - 0.00000000, 0.00000000, 0.00000045, 0.00000000, 0.00000000, - 0.00000000, 0.00000310, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.76882225, 0.00000000, 0.00000000, - -0.38441112, 0.00000000, -0.38441112, 0.45844320, 0.00000000, - 0.00000000, -0.22922160, 0.00000000, -0.22922160, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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{0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.38441112, 0.00000000, 0.00000000, - 0.76882225, 0.00000000, -0.38441112, -0.22922160, 0.00000000, - 0.00000000, 0.45844320, 0.00000000, -0.22922160, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.30646674, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.37532961, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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-0.22922160, 0.00000000, 0.45844320, -0.13668320, 0.00000000, - 0.00000000, -0.13668320, 0.00000000, 0.27336640, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(28): { - tensor_t atom_dm{ - {2.19947834, 0.71579154, 0.00000000, 0.00000000, 0.00000000, - -0.24725061, 0.00000000, 0.00000000, 0.00000000, 0.02216414, - 0.00000000, 0.00000000, 0.00000000, -0.02651760, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.71579154, 2.57457282, 0.00000000, 0.00000000, 0.00000000, - -0.99833930, 0.00000000, 0.00000000, 0.00000000, 0.09679752, - 0.00000000, 0.00000000, 0.00000000, -0.10273302, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.27040173, 0.00000000, 0.00000000, - 0.00000000, -0.78372564, -0.00000000, -0.00000000, 0.00000000, - -0.00371118, -0.00000000, -0.00000000, 0.00000000, 0.00072315, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.27040173, 0.00000000, - 0.00000000, -0.00000000, -0.78372564, -0.00000000, 0.00000000, - -0.00000000, -0.00371118, -0.00000000, 0.00000000, 0.00000000, - 0.00072315, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27040173, - 0.00000000, -0.00000000, -0.00000000, -0.78372564, 0.00000000, - -0.00000000, -0.00000000, -0.00371118, 0.00000000, 0.00000000, - 0.00000000, 0.00072315, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.24725061, -0.99833930, 0.00000000, 0.00000000, 0.00000000, - 2.49333630, 0.00000000, 0.00000000, 0.00000000, -0.28547721, - 0.00000000, 0.00000000, 0.00000000, 0.28496246, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.78372564, -0.00000000, -0.00000000, - 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{0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(29): { - tensor_t atom_dm{ - {2.20137512, 0.71988625, 0.00000000, 0.00000000, 0.00000000, - -0.24913212, 0.00000000, 0.00000000, 0.00000000, 0.02163716, - 0.00000000, 0.00000000, 0.00000000, -0.02649975, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.71988625, 2.57963591, 0.00000000, 0.00000000, 0.00000000, - -1.00243686, 0.00000000, 0.00000000, 0.00000000, 0.09417156, - 0.00000000, 0.00000000, 0.00000000, -0.10233297, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.27446858, 0.00000000, 0.00000000, - 0.00000000, -0.79020975, -0.00000000, -0.00000000, 0.00000000, - -0.00399794, -0.00000000, -0.00000000, 0.00000000, 0.00090768, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.27446858, 0.00000000, - 0.00000000, -0.00000000, -0.79020975, -0.00000000, 0.00000000, - -0.00000000, -0.00399794, -0.00000000, 0.00000000, 0.00000000, - 0.00090768, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27446858, - 0.00000000, -0.00000000, -0.00000000, -0.79020975, 0.00000000, - -0.00000000, -0.00000000, -0.00399794, 0.00000000, 0.00000000, - 0.00000000, 0.00090768, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.24913212, -1.00243686, 0.00000000, 0.00000000, 0.00000000, - 2.49170671, 0.00000000, 0.00000000, 0.00000000, -0.27705082, - 0.00000000, 0.00000000, 0.00000000, 0.28266851, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.79020975, -0.00000000, -0.00000000, - 0.00000000, 2.27359462, 0.00000000, 0.00000000, 0.00000000, - 0.00443857, 0.00000000, 0.00000000, 0.00000000, 0.00082488, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.79020975, -0.00000000, - 0.00000000, 0.00000000, 2.27359462, 0.00000000, 0.00000000, - 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{0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.50390182, 0.00000000, 0.00000000, - 1.00780364, 0.00000000, -0.50390182, -0.29367094, 0.00000000, - 0.00000000, 0.58734188, 0.00000000, -0.29367094, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 3.02341092, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.76202565, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.50390182, 0.00000000, 0.00000000, - -0.50390182, 0.00000000, 1.00780364, -0.29367094, 0.00000000, - 0.00000000, -0.29367094, 0.00000000, 0.58734188, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.58734188, 0.00000000, 0.00000000, - -0.29367094, 0.00000000, -0.29367094, 0.34229931, 0.00000000, - 0.00000000, -0.17114965, 0.00000000, -0.17114965, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.76202565, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.02689792, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.76202565, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.02689792, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.29367094, 0.00000000, 0.00000000, - 0.58734188, 0.00000000, -0.29367094, -0.17114965, 0.00000000, - 0.00000000, 0.34229931, 0.00000000, -0.17114965, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.76202565, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.02689792, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.29367094, 0.00000000, 0.00000000, - -0.29367094, 0.00000000, 0.58734188, -0.17114965, 0.00000000, - 0.00000000, -0.17114965, 0.00000000, 0.34229931, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(30): { - tensor_t atom_dm{ - {2.20310198, 0.72360427, 0.00000000, 0.00000000, 0.00000000, - -0.25068208, 0.00000000, 0.00000000, 0.00000000, 0.02122125, - 0.00000000, 0.00000000, 0.00000000, -0.02625784, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.72360427, 2.58427879, 0.00000000, 0.00000000, 0.00000000, - -1.00601002, 0.00000000, 0.00000000, 0.00000000, 0.09211471, - 0.00000000, 0.00000000, 0.00000000, -0.10119958, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.27805052, 0.00000000, 0.00000000, - 0.00000000, -0.79594572, -0.00000000, -0.00000000, 0.00000000, - -0.00389703, -0.00000000, -0.00000000, 0.00000000, 0.00091201, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.27805052, 0.00000000, - 0.00000000, -0.00000000, -0.79594572, -0.00000000, 0.00000000, - -0.00000000, -0.00389703, -0.00000000, 0.00000000, 0.00000000, - 0.00091201, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27805052, - 0.00000000, -0.00000000, -0.00000000, -0.79594572, 0.00000000, - -0.00000000, -0.00000000, -0.00389703, 0.00000000, 0.00000000, - 0.00000000, 0.00091201, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.25068208, -1.00601002, 0.00000000, 0.00000000, 0.00000000, - 2.48946000, 0.00000000, 0.00000000, 0.00000000, -0.26985843, - 0.00000000, 0.00000000, 0.00000000, 0.27819409, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.79594572, -0.00000000, -0.00000000, - 0.00000000, 2.27718983, 0.00000000, 0.00000000, 0.00000000, - 0.00449817, 0.00000000, 0.00000000, 0.00000000, 0.00061607, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.79594572, -0.00000000, - 0.00000000, 0.00000000, 2.27718983, 0.00000000, 0.00000000, - 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, - 0.00061607, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.79594572, - 0.00000000, 0.00000000, 0.00000000, 2.27718983, 0.00000000, - 0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, - 0.00000000, 0.00061607, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02122125, 0.09211471, 0.00000000, 0.00000000, 0.00000000, - -0.26985843, 0.00000000, 0.00000000, 0.00000000, 0.53370497, - 0.00000000, 0.00000000, 0.00000000, -0.57468104, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00389703, -0.00000000, -0.00000000, - 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, - 0.00001159, 0.00000000, 0.00000000, 0.00000000, -0.00000009, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00389703, -0.00000000, - 0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, - 0.00000000, 0.00001159, 0.00000000, 0.00000000, -0.00000000, - -0.00000009, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00389703, - 0.00000000, 0.00000000, 0.00000000, 0.00449817, 0.00000000, - 0.00000000, 0.00000000, 0.00001159, 0.00000000, -0.00000000, - -0.00000000, -0.00000009, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00091201, 0.00000000, - 0.00000000, 0.00000000, 0.00061607, 0.00000000, 0.00000000, - -0.00000000, -0.00000009, -0.00000000, 0.00000000, 0.00000000, - 0.00000080, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00091201, - 0.00000000, 0.00000000, 0.00000000, 0.00061607, 0.00000000, - -0.00000000, -0.00000000, -0.00000009, 0.00000000, 0.00000000, - 0.00000000, 0.00000080, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.37678066, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.95609849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.56279678, 0.00000000, 0.00000000, - 1.12559355, 0.00000000, -0.56279678, -0.32601642, 0.00000000, - 0.00000000, 0.65203283, 0.00000000, -0.32601642, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 3.37678066, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.95609849, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.56279678, 0.00000000, 0.00000000, - -0.56279678, 0.00000000, 1.12559355, -0.32601642, 0.00000000, - 0.00000000, -0.32601642, 0.00000000, 0.65203283, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.65203283, 0.00000000, 0.00000000, - -0.32601642, 0.00000000, -0.32601642, 0.37770900, 0.00000000, - 0.00000000, -0.18885450, 0.00000000, -0.18885450, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.95609849, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.13312699, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.13312699, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.32601642, 0.00000000, 0.00000000, - 0.65203283, 0.00000000, -0.32601642, -0.18885450, 0.00000000, - 0.00000000, 0.37770900, 0.00000000, -0.18885450, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.95609849, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.13312699, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.32601642, 0.00000000, 0.00000000, - -0.32601642, 0.00000000, 0.65203283, -0.18885450, 0.00000000, - 0.00000000, -0.18885450, 0.00000000, 0.37770900, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - default: { - throw std::out_of_range("Atomic Density not available for Z"); - } - } -} - -} // namespace chemcache diff --git a/experimental/src/chemcache/atomic_densities/atomic_densities.hpp b/experimental/src/chemcache/atomic_densities/atomic_densities.hpp deleted file mode 100644 index 17531de2..00000000 --- a/experimental/src/chemcache/atomic_densities/atomic_densities.hpp +++ /dev/null @@ -1,64 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -/* - * This file is autogenerated by: generate_densities.py - * - * NOTE: Any modifications made in this file will be lost next time - * generate_densities.py is run. - */ - -#pragma once -#include - -namespace chemcache { - -// Module declarations will go here -DECLARE_MODULE(three_dash_21g_atom_dm); -DECLARE_MODULE(six_dash_31g_atom_dm); -DECLARE_MODULE(six_dash_31g_star_atom_dm); -DECLARE_MODULE(aug_dash_cc_dash_pvtz_atom_dm); -DECLARE_MODULE(mini_atom_dm); -DECLARE_MODULE(sto_dash_3g_atom_dm); - -namespace atom_dm_mods { - -inline void set_defaults(pluginplay::ModuleManager& mm) { - // Default submodules within this subcollection will be set here - mm.change_submod("3-21g atomic dm", "AO Basis", "3-21g atomic basis"); - mm.change_submod("6-31g atomic dm", "AO Basis", "6-31g atomic basis"); - mm.change_submod("6-31g* atomic dm", "AO Basis", "6-31g* atomic basis"); - mm.change_submod("aug-cc-pvtz atomic dm", "AO Basis", - "aug-cc-pvtz atomic basis"); - mm.change_submod("mini atomic dm", "AO Basis", "mini atomic basis"); - mm.change_submod("sto-3g atomic dm", "AO Basis", "sto-3g atomic basis"); -} - -inline void load_modules(pluginplay::ModuleManager& mm) { - // Modules will be added to the ModuleManager here - mm.add_module("3-21g atomic dm"); - mm.add_module("6-31g atomic dm"); - mm.add_module("6-31g* atomic dm"); - mm.add_module("aug-cc-pvtz atomic dm"); - mm.add_module("mini atomic dm"); - mm.add_module("sto-3g atomic dm"); - - set_defaults(mm); -} - -} // namespace atom_dm_mods - -} // namespace chemcache diff --git a/experimental/src/chemcache/atomic_densities/aug-cc-pvtz.cpp b/experimental/src/chemcache/atomic_densities/aug-cc-pvtz.cpp deleted file mode 100644 index 8975c37c..00000000 --- a/experimental/src/chemcache/atomic_densities/aug-cc-pvtz.cpp +++ /dev/null @@ -1,30066 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -/* - * This file is autogenerated by: generate_densities.py - * - * NOTE: Any modifications made in this file will be lost next time - * generate_densities.py is run. - */ - -#include "atomic_densities.hpp" -#include - -namespace chemcache { - -using atomic_basis_pt = simde::AtomicBasisSetFromZ; -using atomic_den_pt = simde::AtomDenFromZ; -using atomic_den_t = simde::type::el_density; -using tensor_t = simde::type::tensor; -using atomic_bs_t = simde::type::atomic_basis_set; -using ao_bs_t = simde::type::ao_basis_set; -using aos_t = simde::type::ao_space; - -static constexpr auto module_desc = R"( -aug-cc-pvtz atomic densities ---------------------------------- - -This module returns precomputed atomic densities in this basis set. -This module was autogenerated. -)"; - -MODULE_CTOR(aug_dash_cc_dash_pvtz_atom_dm) { - description(module_desc); - satisfies_property_type(); - add_submodule("AO Basis"); -} - -MODULE_RUN(aug_dash_cc_dash_pvtz_atom_dm) { - const auto& [Z] = atomic_den_pt::unwrap_inputs(inputs); - auto& ao_mod = submods.at("AO Basis"); - auto atom_bs = ao_mod.run_as(Z); - // convert atomic_basis_set -> ao_basis_set -> ao_space - ao_bs_t ao_bs; - ao_bs.add_center(atom_bs); - aos_t aos(ao_bs); - auto rv = results(); - - switch(Z) { - case(1): { - tensor_t atom_dm{ - {0.05644974, 0.12029394, 0.08947532, 0.00187378, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.12029394, 0.25634542, 0.19067119, 0.00399300, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.08947532, 0.19067119, 0.14182232, 0.00297002, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00187378, 0.00399300, 0.00297002, 0.00006220, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(2): { - tensor_t atom_dm{ - {0.25132326, 0.34033022, 0.21426944, 0.00450479, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.34033022, 0.46085927, 0.29015367, 0.00610017, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.21426944, 0.29015367, 0.18267865, 0.00384062, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00450479, 0.00610017, 0.00384062, 0.00008075, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(3): { - tensor_t atom_dm{ - {1.99465418, 0.00045127, 0.01181888, -0.00393316, 0.00111629, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000}, - {0.00045127, 0.07341507, 0.15470203, 0.14162787, 0.00199595, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000}, - {0.01181888, 0.15470203, 0.32605113, 0.29841554, 0.00421192, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000}, - {-0.00393316, 0.14162787, 0.29841554, 0.27323141, 0.00384780, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000}, - {0.00111629, 0.00199595, 0.00421192, 0.00384780, 0.00005488, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(4): { - tensor_t atom_dm{ - {1.96623218, -0.00077566, 0.03659440, 0.00613910, -0.00135889, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000}, - {-0.00077566, 0.63548664, 0.25710519, 0.35504862, 0.00300427, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(5): { - tensor_t atom_dm{ - {1.92164156, -0.00039113, 0.07299065, 0.00805374, -0.00183039, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000}, - {-0.00039113, 0.65273462, 0.13634379, 0.46368471, 0.00718588, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(6): { - tensor_t atom_dm{ - {1.91499078, 0.00002825, 0.07772736, 0.00832290, -0.00185919, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000}, - {0.00002825, 0.67055202, 0.16359860, 0.44789967, 0.00690185, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(7): { - tensor_t atom_dm{ - {1.91021598, 0.00056706, 0.08116230, 0.00826396, -0.00169454, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000}, - {0.00056706, 0.68348830, 0.18071738, 0.43864316, 0.00676662, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(8): { - tensor_t atom_dm{ - {1.90583300, 0.00036343, 0.08415979, 0.00786988, -0.00157982, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000}, - {0.00036343, 0.68761397, 0.18928008, 0.43494620, 0.00725822, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(9): { - tensor_t atom_dm{ - {1.90433314, 0.00034255, 0.08519175, 0.00770150, -0.00151498, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000}, - {0.00034255, 0.69331454, 0.20196040, 0.42735526, 0.00724089, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(10): { - tensor_t atom_dm{ - {1.90248400, 0.00044741, 0.08647656, 0.00765915, -0.00148621, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000}, - {0.00044741, 0.69816645, 0.20965452, 0.42316663, 0.00726138, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(11): { - tensor_t atom_dm{ - {1.99986763, 0.00003714, 0.00003268, 0.00041280, 0.00003343, - -0.00000191, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00003714, 1.26976504, 0.00098487, 0.39054274, -0.00284755, - 0.00078149, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(12): { - tensor_t atom_dm{ - {2.00026555, -0.00002752, 0.00032514, -0.00170128, -0.00064534, - 0.00017288, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00002752, 1.95513440, -0.00146696, 0.04280662, 0.00916616, - -0.00190855, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(13): { - tensor_t atom_dm{ - {2.00046660, -0.00001777, 0.00047137, -0.00222348, -0.00048643, - 0.00018131, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00001777, 1.90998203, 0.00010027, 0.07080687, 0.00815661, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00222348, 0.07080687, 0.13008884, 0.02602606, 0.08456171, - 0.00084772, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00048643, 0.00815661, 0.46844046, 0.08456171, 0.30345197, - 0.00326722, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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} - case(14): { - tensor_t atom_dm{ - {2.00052431, -0.00002912, 0.00051395, -0.00211120, -0.00039183, - 0.00017740, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00002912, 1.87165945, 0.00081157, 0.09273519, 0.00854042, - -0.00173747, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(15): { - tensor_t atom_dm{ - {2.00047024, -0.00002899, 0.00047243, -0.00167512, -0.00019057, - 0.00011677, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00019057, 0.00806690, 0.49821032, 0.06036617, 0.30969425, - 0.00406764, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00011677, -0.00137453, 0.00655282, 0.00069988, 0.00406764, - 0.00005463, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(17): { - tensor_t atom_dm{ - {2.00024555, -0.00015004, 0.00054531, -0.00073743, 0.00012378, - 0.00004699, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00015004, 1.76728370, 0.00160848, 0.14943123, 0.00815613, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00073743, 0.14943123, 0.09738679, 0.02392613, 0.05907670, - 0.00058212, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00012378, 0.00815613, 0.50291130, 0.05907670, 0.30196882, - 0.00356848, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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} - case(18): { - tensor_t atom_dm{ - {2.00010035, -0.00017359, 0.00055584, -0.00026017, 0.00025444, - 0.00001821, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00017359, 1.73765111, 0.00194723, 0.16465420, 0.00802661, - -0.00115475, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(21): { - tensor_t atom_dm{ - {2.00000349, 0.00000982, -0.00083196, 0.00019709, -0.00000751, - 0.00000774, -0.00002443, 0.00002452, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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tensor_t atom_dm{ - {2.00000402, 0.00001247, -0.00057081, 0.00035656, -0.00000854, - 0.00001993, 0.00003567, 0.00002396, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(25): { - tensor_t atom_dm{ - {2.00000203, 0.00001126, -0.00026346, 0.00044458, 0.00000052, - 0.00002947, 0.00010467, 0.00001028, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(26): { - tensor_t atom_dm{ - {2.00000216, 0.00000956, -0.00021210, 0.00054359, 0.00000519, - 0.00001560, 0.00013506, 0.00001397, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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return atomic_den_pt::wrap_results(rv, rho); - } - case(27): { - tensor_t atom_dm{ - {2.00000193, 0.00000789, -0.00016089, 0.00056621, 0.00001057, - 0.00000718, 0.00014727, 0.00001397, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(28): { - tensor_t atom_dm{ - {2.00000018, 0.00000008, -0.00005886, 0.00049004, 0.00002435, - -0.00000599, 0.00016717, 0.00000297, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00516147, -0.00093650, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00002357, 0.00031815, -0.00032688, 0.27379241, -0.43557221, - -0.20373271, -0.00158909, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(32): { - tensor_t atom_dm{ - {1.99999532, 0.00000183, -0.00007672, 0.00004167, 0.00010088, - 0.00004874, -0.00000604, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000183, 2.00039962, -0.00037278, 0.00046606, -0.00083379, - -0.00016478, 0.00008150, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00007672, -0.00037278, 1.92825014, -0.00063943, 0.05597661, - 0.00775191, -0.00151600, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00004167, 0.00046606, -0.00063943, 0.73327664, 0.35525847, - 0.34030065, 0.00321830, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00010088, -0.00083379, 0.05597661, 0.35525847, 0.17375949, - 0.16510428, 0.00151499, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00004874, -0.00016478, 0.00775191, 0.34030065, 0.16510428, - 0.15796115, 0.00148722, 0.00000000, 0.00000000, 0.00000000, - 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atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(33): { - tensor_t atom_dm{ - {1.99999808, 0.00000198, -0.00007477, 0.00001730, 0.00003538, - 0.00001733, -0.00000184, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000198, 2.00033145, -0.00042778, 0.00022410, -0.00070520, - -0.00015493, 0.00005304, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00007477, -0.00042778, 1.90652672, -0.00101036, 0.06911503, - 0.00765853, -0.00145270, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.15790853, 0.00172642, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00001733, -0.00015493, 0.00765853, 0.36096622, 0.15790853, - 0.16738714, 0.00188303, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(34): { - tensor_t atom_dm{ - {2.00000182, 0.00000247, -0.00007367, 0.00007816, 0.00000288, - 0.00002707, 0.00000203, 0.00000000, 0.00000000, 0.00000000, - 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{0.00007816, 0.00054770, -0.00005555, 0.81887036, 0.33713387, - 0.37301857, 0.00314485, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000288, -0.00025007, 0.08108811, 0.33713387, 0.14228706, - 0.15391853, 0.00123529, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(35): { - tensor_t atom_dm{ - {2.00000601, 0.00000289, -0.00007159, 0.00011030, -0.00004025, - 0.00002607, 0.00000513, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00007159, -0.00050853, 1.86782918, 0.00044652, 0.09196544, - 0.00802458, -0.00131046, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00011030, 0.00069048, 0.00044652, 0.85310445, 0.33343107, - 0.38352652, 0.00289511, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(36): { - tensor_t atom_dm{ - {2.00001021, 0.00000271, -0.00006750, 0.00011668, -0.00008692, - 0.00001707, 0.00000736, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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{0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - default: { - throw std::out_of_range("Atomic Density not available for Z"); - } - } -} - -} // namespace chemcache diff --git a/experimental/src/chemcache/atomic_densities/mini.cpp b/experimental/src/chemcache/atomic_densities/mini.cpp deleted file mode 100644 index b246483c..00000000 --- a/experimental/src/chemcache/atomic_densities/mini.cpp +++ /dev/null @@ -1,13194 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -/* - * This file is autogenerated by: generate_densities.py - * - * NOTE: Any modifications made in this file will be lost next time - * generate_densities.py is run. - */ - -#include "atomic_densities.hpp" -#include - -namespace chemcache { - -using atomic_basis_pt = simde::AtomicBasisSetFromZ; -using atomic_den_pt = simde::AtomDenFromZ; -using atomic_den_t = simde::type::el_density; -using tensor_t = simde::type::tensor; -using atomic_bs_t = simde::type::atomic_basis_set; -using ao_bs_t = simde::type::ao_basis_set; -using aos_t = simde::type::ao_space; - -static constexpr auto module_desc = R"( -mini atomic densities ---------------------------------- - -This module returns precomputed atomic densities in this basis set. -This module was autogenerated. -)"; - -MODULE_CTOR(mini_atom_dm) { - description(module_desc); - satisfies_property_type(); - add_submodule("AO Basis"); -} - -MODULE_RUN(mini_atom_dm) { - const auto& [Z] = atomic_den_pt::unwrap_inputs(inputs); - auto& ao_mod = submods.at("AO Basis"); - auto atom_bs = ao_mod.run_as(Z); - // convert atomic_basis_set -> ao_basis_set -> ao_space - ao_bs_t ao_bs; - ao_bs.add_center(atom_bs); - aos_t aos(ao_bs); - auto rv = results(); - - switch(Z) { - case(1): { - tensor_t atom_dm{1.00000000}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(2): { - tensor_t atom_dm{2.00000000}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(3): { - tensor_t atom_dm{{2.01173079, -0.11671252}, - {-0.11671252, 1.02147917}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(4): { - tensor_t atom_dm{{2.05654383, -0.34100565}, - {-0.34100565, 2.05654383}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(5): { - tensor_t atom_dm{ - {2.06904316, -0.37795936, 0.00000000, 0.00000000, 0.00000000}, - {-0.37795936, 2.06904316, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.33333333, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.33333333, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33333333}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(6): { - tensor_t atom_dm{ - {2.07700227, -0.39991735, 0.00000000, 0.00000000, 0.00000000}, - {-0.39991735, 2.07700227, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.66666667, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.66666667, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.66666667}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(7): { - tensor_t atom_dm{ - {2.08119301, -0.41106974, 0.00000000, 0.00000000, 0.00000000}, - {-0.41106974, 2.08119301, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(8): { - tensor_t atom_dm{ - {2.08600150, -0.42355549, 0.00000000, 0.00000000, 0.00000000}, - {-0.42355549, 2.08600150, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.33333333, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.33333333, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.33333333}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(9): { - tensor_t atom_dm{ - {2.08820832, -0.42918219, 0.00000000, 0.00000000, 0.00000000}, - {-0.42918219, 2.08820832, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.66666667, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.66666667, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.66666667}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(10): { - tensor_t atom_dm{ - {2.09028104, -0.43441081, 0.00000000, 0.00000000, 0.00000000}, - {-0.43441081, 2.09028104, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(11): { - tensor_t atom_dm{{2.10003448, -0.46109936, 0.02435210, 0.00000000, - 0.00000000, 0.00000000}, - {-0.46109936, 2.12790882, -0.17112602, 0.00000000, - 0.00000000, 0.00000000}, - {0.02435210, -0.17112602, 1.02918324, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(12): { - tensor_t atom_dm{{2.11037495, -0.49320833, 0.08503903, 0.00000000, - 0.00000000, 0.00000000}, - {-0.49320833, 2.20685630, -0.45756060, 0.00000000, - 0.00000000, 0.00000000}, - {0.08503903, -0.45756060, 2.09501702, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(13): { - tensor_t atom_dm{ - {2.11832569, -0.51631860, 0.10905416, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.51631860, 2.25589081, -0.55288775, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.10905416, -0.55288775, 2.13565808, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.98625257, 0.00000000, - 0.00000000, 0.01240598, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98625257, - 0.00000000, 0.00000000, 0.01240598, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.98625257, 0.00000000, 0.00000000, 0.01240598}, - {0.00000000, 0.00000000, 0.00000000, 0.01240598, 0.00000000, - 0.00000000, 0.34337513, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01240598, - 0.00000000, 0.00000000, 0.34337513, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.01240598, 0.00000000, 0.00000000, 0.34337513}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(14): { - tensor_t atom_dm{ - {2.12576989, -0.53637470, 0.12756259, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.53637470, 2.28954190, -0.60854261, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.12756259, -0.60854261, 2.16185846, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.00021001, 0.00000000, - 0.00000000, -0.06935997, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00021001, - 0.00000000, -0.00000000, -0.06935997, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00021001, -0.00000000, -0.00000000, -0.06935997}, - {0.00000000, 0.00000000, 0.00000000, -0.06935997, -0.00000000, - -0.00000000, 0.69154761, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.06935997, - -0.00000000, 0.00000000, 0.69154761, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.06935997, 0.00000000, 0.00000000, 0.69154761}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(15): { - tensor_t atom_dm{ - {2.13214588, -0.55333201, 0.14226126, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.55333201, 2.31862602, -0.65391702, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.14226126, -0.65391702, 2.18451791, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.02378890, 0.00000000, - 0.00000000, -0.16973676, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.02378890, - 0.00000000, -0.00000000, -0.16973676, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.02378890, -0.00000000, -0.00000000, -0.16973676}, - {0.00000000, 0.00000000, 0.00000000, -0.16973676, -0.00000000, - -0.00000000, 1.04569941, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.16973676, - -0.00000000, 0.00000000, 1.04569941, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.16973676, 0.00000000, 0.00000000, 1.04569941}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(16): { - tensor_t atom_dm{ - {2.13830266, -0.56941459, -0.15521842, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.56941459, 2.34586816, 0.69417533, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.15521842, 0.69417533, 2.20550439, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.05477058, 0.00000000, - 0.00000000, -0.28210464, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.05477058, - 0.00000000, -0.00000000, -0.28210464, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.05477058, -0.00000000, -0.00000000, -0.28210464}, - {0.00000000, 0.00000000, 0.00000000, -0.28210464, -0.00000000, - -0.00000000, 1.40395040, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.28210464, - -0.00000000, 0.00000000, 1.40395040, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.28210464, 0.00000000, 0.00000000, 1.40395040}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(17): { - tensor_t atom_dm{ - {2.14370218, -0.58337921, -0.16580920, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.58337921, 2.36980365, 0.72822587, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.16580920, 0.72822587, 2.22386984, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.09082225, 0.00000000, - 0.00000000, -0.40224190, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.09082225, - 0.00000000, -0.00000000, -0.40224190, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.09082225, -0.00000000, -0.00000000, -0.40224190}, - {0.00000000, 0.00000000, 0.00000000, -0.40224190, -0.00000000, - -0.00000000, 1.76603697, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.40224190, - -0.00000000, 0.00000000, 1.76603697, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.40224190, 0.00000000, 0.00000000, 1.76603697}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(18): { - tensor_t atom_dm{ - {2.14828966, -0.59531943, -0.17491812, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.59531943, 2.39152024, 0.75869980, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.17491812, 0.75869980, 2.24079156, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.13154003, 0.00000000, - 0.00000000, -0.52951189, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.13154003, - 0.00000000, -0.00000000, -0.52951189, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.13154003, -0.00000000, -0.00000000, -0.52951189}, - {0.00000000, 0.00000000, 0.00000000, -0.52951189, -0.00000000, - -0.00000000, 2.13154003, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.52951189, - -0.00000000, 0.00000000, 2.13154003, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.52951189, 0.00000000, 0.00000000, 2.13154003}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(19): { - tensor_t atom_dm{ - {2.15361105, -0.61117013, 0.19225076, -0.01533020, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.61117013, 2.43360959, -0.83112626, 0.06689318, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.19225076, -0.83112626, 2.34154218, -0.27002150, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01533020, 0.06689318, -0.27002150, 1.06282227, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.15877429, - 0.00000000, 0.00000000, -0.58545526, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.15877429, 0.00000000, -0.00000000, -0.58545526, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.15877429, -0.00000000, -0.00000000, -0.58545526}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.58545526, - -0.00000000, -0.00000000, 2.15877429, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.58545526, -0.00000000, 0.00000000, 2.15877429, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.58545526, 0.00000000, 0.00000000, 2.15877429}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(20): { - tensor_t atom_dm{ - {2.15925538, -0.62838655, 0.21566390, -0.04743699, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.62838655, 2.48189276, -0.92277584, 0.19336879, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.21566390, -0.92277584, 2.50471370, -0.66266425, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.04743699, 0.19336879, -0.66266425, 2.17652801, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.18317212, - 0.00000000, 0.00000000, -0.63237351, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.18317212, 0.00000000, -0.00000000, -0.63237351, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.18317212, -0.00000000, -0.00000000, -0.63237351}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.63237351, - -0.00000000, -0.00000000, 2.18317212, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.63237351, -0.00000000, 0.00000000, 2.18317212, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.63237351, 0.00000000, 0.00000000, 2.18317212}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(21): { - tensor_t atom_dm{ - {2.16270792, -0.63656554, 0.21909554, -0.04353703, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.63656554, 2.49300412, -0.92986615, 0.17165806, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.21909554, -0.92986615, 2.48319442, -0.60341785, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.04353703, 0.17165806, -0.60341785, 2.14801504, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19225322, - 0.00000000, 0.00000000, -0.64920547, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.19225322, 0.00000000, -0.00000000, -0.64920547, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.19225322, -0.00000000, -0.00000000, -0.64920547, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.64920547, - -0.00000000, -0.00000000, 2.19225322, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.64920547, -0.00000000, 0.00000000, 2.19225322, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.64920547, 0.00000000, 0.00000000, 2.19225322, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.20000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.20000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.20000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.20000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(22): { - tensor_t atom_dm{ - {2.16607464, -0.64526331, 0.22446814, -0.04325698, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.64526331, 2.50993394, -0.94949894, 0.17272984, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.22446814, -0.94949894, 2.48354935, -0.57891652, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.04325698, 0.17272984, -0.57891652, 2.13605229, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.20216713, - 0.00000000, 0.00000000, -0.66723745, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.20216713, 0.00000000, -0.00000000, -0.66723745, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.20216713, -0.00000000, -0.00000000, -0.66723745, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.66723745, - -0.00000000, -0.00000000, 2.20216713, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.66723745, -0.00000000, 0.00000000, 2.20216713, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.66723745, 0.00000000, 0.00000000, 2.20216713, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.40000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.40000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.40000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.40000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(23): { - tensor_t atom_dm{ - {2.16911787, -0.65291959, 0.22923752, -0.04305127, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.65291959, 2.52384449, -0.96566921, 0.17035552, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.22923752, -0.96566921, 2.48922376, -0.56852620, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.04305127, 0.17035552, -0.56852620, 2.13102847, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21067514, - 0.00000000, 0.00000000, -0.68244728, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.21067514, 0.00000000, -0.00000000, -0.68244728, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.21067514, -0.00000000, -0.00000000, -0.68244728, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.68244728, - -0.00000000, -0.00000000, 2.21067514, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.68244728, -0.00000000, 0.00000000, 2.21067514, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.68244728, 0.00000000, 0.00000000, 2.21067514, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.60000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.60000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.60000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.60000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.60000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(24): { - tensor_t atom_dm{ - {2.17180789, -0.65971827, 0.23268832, -0.04207948, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.65971827, 2.53663802, -0.97883865, 0.17021772, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.23268832, -0.97883865, 2.48341875, -0.53693193, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.04207948, 0.17021772, -0.53693193, 2.11688940, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21709478, - 0.00000000, 0.00000000, -0.69377209, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.21709478, 0.00000000, -0.00000000, -0.69377209, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.21709478, -0.00000000, -0.00000000, -0.69377209, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.69377209, - -0.00000000, -0.00000000, 2.21709478, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.69377209, -0.00000000, 0.00000000, 2.21709478, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.69377209, 0.00000000, 0.00000000, 2.21709478, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.80000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.80000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.80000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.80000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.80000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(25): { - tensor_t atom_dm{ - {2.17452411, -0.66613930, 0.23594164, -0.04043706, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.66613930, 2.54620153, -0.98784742, 0.15886983, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.23594164, -0.98784742, 2.48299996, -0.51868760, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.04043706, 0.15886983, -0.51868760, 2.10940592, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22471931, - 0.00000000, 0.00000000, -0.70706250, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.22471931, 0.00000000, -0.00000000, -0.70706250, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.22471931, -0.00000000, -0.00000000, -0.70706250, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.70706250, - -0.00000000, -0.00000000, 2.22471931, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.70706250, -0.00000000, 0.00000000, 2.22471931, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.70706250, 0.00000000, 0.00000000, 2.22471931, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(26): { - tensor_t atom_dm{ - {2.17676972, -0.67157555, 0.23845475, -0.03851438, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.67157555, 2.55529203, -0.99603054, 0.15001051, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.23845475, -0.99603054, 2.47768704, -0.49010109, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.03851438, 0.15001051, -0.49010109, 2.09797807, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23067968, - 0.00000000, 0.00000000, -0.71733707, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.23067968, 0.00000000, -0.00000000, -0.71733707, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.23067968, -0.00000000, -0.00000000, -0.71733707, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.71733707, - -0.00000000, -0.00000000, 2.23067968, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.71733707, -0.00000000, 0.00000000, 2.23067968, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.71733707, 0.00000000, 0.00000000, 2.23067968, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.20000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.20000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.20000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.20000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(27): { - tensor_t atom_dm{ - {2.17888645, -0.67659482, 0.24086179, -0.03684206, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.67659482, 2.56314544, -1.00314699, 0.14049450, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.24086179, -1.00314699, 2.47563310, -0.47011428, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.03684206, 0.14049450, -0.47011428, 2.09044253, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23612505, - 0.00000000, 0.00000000, -0.72663961, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.23612505, 0.00000000, -0.00000000, -0.72663961, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.23612505, -0.00000000, -0.00000000, -0.72663961, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.72663961, - -0.00000000, -0.00000000, 2.23612505, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.72663961, -0.00000000, 0.00000000, 2.23612505, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.72663961, 0.00000000, 0.00000000, 2.23612505, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.40000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.40000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.40000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.40000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.40000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(28): { - tensor_t atom_dm{ - {2.18078517, -0.68107116, 0.24293589, -0.03526299, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.68107116, 2.57008662, -1.00927147, 0.13212691, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.24293589, -1.00927147, 2.47320465, -0.45061803, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.03526299, 0.13212691, -0.45061803, 2.08335638, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24090923, - 0.00000000, 0.00000000, -0.73474875, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.24090923, 0.00000000, -0.00000000, -0.73474875, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.24090923, -0.00000000, -0.00000000, -0.73474875, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.73474875, - -0.00000000, -0.00000000, 2.24090923, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.73474875, -0.00000000, 0.00000000, 2.24090923, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.73474875, 0.00000000, 0.00000000, 2.24090923, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.60000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.60000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.60000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.60000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.60000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(29): { - tensor_t atom_dm{ - {2.18256562, -0.68523181, 0.24476808, -0.03377055, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.68523181, 2.57642724, -1.01483065, 0.12396354, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.24476808, -1.01483065, 2.47167684, -0.43402943, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.03377055, 0.12396354, -0.43402943, 2.07759336, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24500455, - 0.00000000, 0.00000000, -0.74164434, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.24500455, 0.00000000, -0.00000000, -0.74164434, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.24500455, -0.00000000, -0.00000000, -0.74164434, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.74164434, - -0.00000000, -0.00000000, 2.24500455, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.74164434, -0.00000000, 0.00000000, 2.24500455, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.74164434, 0.00000000, 0.00000000, 2.24500455, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.80000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.80000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.80000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.80000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.80000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(30): { - tensor_t atom_dm{ - {2.18484974, -0.69170731, 0.25247027, -0.04314054, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.69170731, 2.59309723, -1.04443653, 0.16463339, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.25247027, -1.04443653, 2.52550384, -0.53525062, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.04314054, 0.16463339, -0.53525062, 2.11494152, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25179611, - 0.00000000, 0.00000000, -0.75298971, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.25179611, 0.00000000, -0.00000000, -0.75298971, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.25179611, -0.00000000, -0.00000000, -0.75298971, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.75298971, - -0.00000000, -0.00000000, 2.25179611, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.75298971, -0.00000000, 0.00000000, 2.25179611, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.75298971, 0.00000000, 0.00000000, 2.25179611, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(31): { - tensor_t atom_dm{ - {2.18690176, -0.69804717, -0.26134696, -0.05309504, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.69804717, 2.61205461, 1.07963694, 0.20760979, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.26134696, 1.07963694, 2.59173391, 0.64378570, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.05309504, 0.20760979, 0.64378570, 2.16162383, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25758785, - 0.00000000, 0.00000000, -0.76411107, -0.00000000, -0.00000000, - 0.00645369, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.25758785, 0.00000000, -0.00000000, -0.76411107, -0.00000000, - 0.00000000, 0.00645369, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.25758785, -0.00000000, -0.00000000, -0.76411107, - 0.00000000, 0.00000000, 0.00645369, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.76411107, - -0.00000000, -0.00000000, 2.26810578, 0.00000000, 0.00000000, - -0.05949536, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.76411107, -0.00000000, 0.00000000, 2.26810578, 0.00000000, - -0.00000000, -0.05949536, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.76411107, 0.00000000, 0.00000000, 2.26810578, - -0.00000000, -0.00000000, -0.05949536, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00645369, - 0.00000000, 0.00000000, -0.05949536, -0.00000000, -0.00000000, - 0.34504042, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00645369, 0.00000000, -0.00000000, -0.05949536, -0.00000000, - 0.00000000, 0.34504042, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00645369, -0.00000000, -0.00000000, -0.05949536, - 0.00000000, 0.00000000, 0.34504042, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(32): { - tensor_t atom_dm{ - {2.18902625, -0.70455987, 0.26966204, -0.06072279, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.70455987, 2.63137190, -1.11309263, 0.24219958, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.26966204, -1.11309263, 2.64719591, -0.72125866, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.06072279, 0.24219958, -0.72125866, 2.19824717, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26792113, - 0.00000000, 0.00000000, -0.78534166, -0.00000000, -0.00000000, - 0.03692918, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.26792113, 0.00000000, -0.00000000, -0.78534166, -0.00000000, - 0.00000000, 0.03692918, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.26792113, -0.00000000, -0.00000000, -0.78534166, - 0.00000000, 0.00000000, 0.03692918, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.78534166, - -0.00000000, -0.00000000, 2.30460147, 0.00000000, 0.00000000, - -0.16431923, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.78534166, -0.00000000, 0.00000000, 2.30460147, 0.00000000, - -0.00000000, -0.16431923, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.78534166, 0.00000000, 0.00000000, 2.30460147, - -0.00000000, -0.00000000, -0.16431923, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03692918, - 0.00000000, 0.00000000, -0.16431923, -0.00000000, -0.00000000, - 0.70357879, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.03692918, 0.00000000, -0.00000000, -0.16431923, -0.00000000, - 0.00000000, 0.70357879, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.03692918, -0.00000000, -0.00000000, -0.16431923, - 0.00000000, 0.00000000, 0.70357879, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(33): { - tensor_t atom_dm{ - {2.19108577, -0.71086659, 0.27739718, -0.06698653, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.71086659, 2.65010661, -1.14440352, 0.27125664, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.27739718, -1.14440352, 2.69592602, -0.78289221, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.06698653, 0.27125664, -0.78289221, 2.22907910, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28009685, - 0.00000000, 0.00000000, -0.81172736, -0.00000000, -0.00000000, - 0.07674501, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.28009685, 0.00000000, -0.00000000, -0.81172736, -0.00000000, - 0.00000000, 0.07674501, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.28009685, -0.00000000, -0.00000000, -0.81172736, - 0.00000000, 0.00000000, 0.07674501, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.81172736, - -0.00000000, -0.00000000, 2.35632816, 0.00000000, 0.00000000, - -0.29605075, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.81172736, -0.00000000, 0.00000000, 2.35632816, 0.00000000, - -0.00000000, -0.29605075, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.81172736, 0.00000000, 0.00000000, 2.35632816, - -0.00000000, -0.00000000, -0.29605075, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.07674501, - 0.00000000, 0.00000000, -0.29605075, -0.00000000, -0.00000000, - 1.07475575, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.07674501, 0.00000000, -0.00000000, -0.29605075, -0.00000000, - 0.00000000, 1.07475575, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.07674501, -0.00000000, -0.00000000, -0.29605075, - 0.00000000, 0.00000000, 1.07475575, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(34): { - tensor_t atom_dm{ - {2.19310811, -0.71720194, 0.28537818, -0.07303550, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.71720194, 2.66962906, -1.17700283, 0.29841666, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.28537818, -1.17700283, 2.74716194, -0.84399845, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.07303550, 0.29841666, -0.84399845, 2.26114559, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.29297359, - 0.00000000, 0.00000000, -0.84096337, -0.00000000, -0.00000000, - 0.12301027, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.29297359, 0.00000000, -0.00000000, -0.84096337, -0.00000000, - 0.00000000, 0.12301027, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.29297359, -0.00000000, -0.00000000, -0.84096337, - 0.00000000, 0.00000000, 0.12301027, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.84096337, - -0.00000000, -0.00000000, 2.41939147, 0.00000000, 0.00000000, - -0.44609635, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.84096337, -0.00000000, 0.00000000, 2.41939147, 0.00000000, - -0.00000000, -0.44609635, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.84096337, 0.00000000, 0.00000000, 2.41939147, - -0.00000000, -0.00000000, -0.44609635, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.12301027, - 0.00000000, 0.00000000, -0.44609635, -0.00000000, -0.00000000, - 1.45559580, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.12301027, 0.00000000, -0.00000000, -0.44609635, -0.00000000, - 0.00000000, 1.45559580, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.12301027, -0.00000000, -0.00000000, -0.44609635, - 0.00000000, 0.00000000, 1.45559580, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(35): { - tensor_t atom_dm{ - {2.19500541, -0.72325190, 0.29203785, -0.07762966, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.72325190, 2.68891028, -1.20607882, 0.32497606, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.29203785, -1.20607882, 2.78060699, -0.87762990, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.07762966, 0.32497606, -0.87762990, 2.27843465, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30728798, - 0.00000000, 0.00000000, -0.87442710, -0.00000000, -0.00000000, - 0.17577664, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.30728798, 0.00000000, -0.00000000, -0.87442710, -0.00000000, - 0.00000000, 0.17577664, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.30728798, -0.00000000, -0.00000000, -0.87442710, - 0.00000000, 0.00000000, 0.17577664, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.87442710, - -0.00000000, -0.00000000, 2.49556648, 0.00000000, 0.00000000, - -0.61535585, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.87442710, -0.00000000, 0.00000000, 2.49556648, 0.00000000, - -0.00000000, -0.61535585, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.87442710, 0.00000000, 0.00000000, 2.49556648, - -0.00000000, -0.00000000, -0.61535585, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.17577664, - 0.00000000, 0.00000000, -0.61535585, -0.00000000, -0.00000000, - 1.84753152, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.17577664, 0.00000000, -0.00000000, -0.61535585, -0.00000000, - 0.00000000, 1.84753152, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.17577664, -0.00000000, -0.00000000, -0.61535585, - 0.00000000, 0.00000000, 1.84753152, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(36): { - tensor_t atom_dm{ - {2.19708231, -0.72957808, 0.29933712, -0.08249504, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.72957808, 2.70770072, -1.23576425, 0.34770337, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.29933712, -1.23576425, 2.82340094, -0.92352929, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.08249504, 0.34770337, -0.92352929, 2.30355867, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32293572, - 0.00000000, 0.00000000, -0.91173203, -0.00000000, -0.00000000, - 0.23409872, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.32293572, 0.00000000, -0.00000000, -0.91173203, -0.00000000, - 0.00000000, 0.23409872, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.32293572, -0.00000000, -0.00000000, -0.91173203, - 0.00000000, 0.00000000, 0.23409872, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.91173203, - -0.00000000, -0.00000000, 2.58341525, 0.00000000, 0.00000000, - -0.80041388, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.91173203, -0.00000000, 0.00000000, 2.58341525, 0.00000000, - -0.00000000, -0.80041388, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.91173203, 0.00000000, 0.00000000, 2.58341525, - -0.00000000, -0.00000000, -0.80041388, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.23409872, - 0.00000000, 0.00000000, -0.80041388, -0.00000000, -0.00000000, - 2.24916016, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.23409872, 0.00000000, -0.00000000, -0.80041388, -0.00000000, - 0.00000000, 2.24916016, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.23409872, -0.00000000, -0.00000000, -0.80041388, - 0.00000000, 0.00000000, 2.24916016, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(37): { - tensor_t atom_dm{ - {2.19941524, -0.73680156, 0.30679445, -0.09019050, -0.00738141, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.73680156, 2.73021672, -1.26987958, 0.39453057, 0.04044313, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.30679445, -1.26987958, 2.86516519, -0.98562117, -0.08465419, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.09019050, 0.39453057, -0.98562117, 2.41883022, 0.32157066, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.00738141, 0.04044313, -0.08465419, 0.32157066, 1.08596999, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.33586177, 0.00000000, 0.00000000, -0.94387704, -0.00000000, - -0.00000000, 0.26674357, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.33586177, 0.00000000, -0.00000000, -0.94387704, - -0.00000000, 0.00000000, 0.26674357, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.33586177, -0.00000000, -0.00000000, - -0.94387704, 0.00000000, 0.00000000, 0.26674357, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.94387704, -0.00000000, -0.00000000, 2.66528259, 0.00000000, - 0.00000000, -0.91298640, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.94387704, -0.00000000, 0.00000000, 2.66528259, - 0.00000000, -0.00000000, -0.91298640, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.94387704, 0.00000000, 0.00000000, - 2.66528259, -0.00000000, -0.00000000, -0.91298640, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.26674357, 0.00000000, 0.00000000, -0.91298640, -0.00000000, - -0.00000000, 2.31434071, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.26674357, 0.00000000, -0.00000000, -0.91298640, - -0.00000000, 0.00000000, 2.31434071, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.26674357, -0.00000000, -0.00000000, - -0.91298640, 0.00000000, 0.00000000, 2.31434071, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(38): { - tensor_t atom_dm{ - {2.20122451, -0.74348158, 0.31847439, -0.10297793, -0.02339671, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.74348158, 2.75517632, -1.31774093, 0.44716743, 0.10575487, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.31847439, -1.31774093, 2.95816767, -1.12619652, -0.25352469, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.10297793, 0.44716743, -1.12619652, 2.62927809, 0.75849091, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.02339671, 0.10575487, -0.25352469, 0.75849091, 2.22090496, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.34914733, 0.00000000, 0.00000000, -0.97554876, -0.00000000, - -0.00000000, 0.29535629, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.34914733, 0.00000000, -0.00000000, -0.97554876, - -0.00000000, 0.00000000, 0.29535629, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.34914733, -0.00000000, -0.00000000, - -0.97554876, 0.00000000, 0.00000000, 0.29535629, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.97554876, -0.00000000, -0.00000000, 2.74176480, 0.00000000, - 0.00000000, -1.00956488, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.97554876, -0.00000000, 0.00000000, 2.74176480, - 0.00000000, -0.00000000, -1.00956488, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.97554876, 0.00000000, 0.00000000, - 2.74176480, -0.00000000, -0.00000000, -1.00956488, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.29535629, 0.00000000, 0.00000000, -1.00956488, -0.00000000, - -0.00000000, 2.37377594, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.29535629, 0.00000000, -0.00000000, -1.00956488, - -0.00000000, 0.00000000, 2.37377594, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.29535629, -0.00000000, -0.00000000, - -1.00956488, 0.00000000, 0.00000000, 2.37377594, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(39): { - tensor_t atom_dm{ - {2.20245263, -0.74805267, 0.32698969, -0.10712864, 0.02519637, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.74805267, 2.77229240, -1.35156109, 0.45838490, -0.09901504, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.32698969, -1.35156109, 3.03048834, -1.18499492, 0.30413963, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.10712864, 0.45838490, -1.18499492, 2.57118841, -0.59155591, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02519637, -0.09901504, 0.30413963, -0.59155591, 2.13670514, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.35876787, 0.00000000, 0.00000000, -0.99722811, -0.00000000, - -0.00000000, 0.31191040, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.35876787, 0.00000000, -0.00000000, -0.99722811, - -0.00000000, 0.00000000, 0.31191040, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.35876787, -0.00000000, -0.00000000, - -0.99722811, 0.00000000, 0.00000000, 0.31191040, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.99722811, -0.00000000, -0.00000000, 2.79054237, 0.00000000, - 0.00000000, -1.06674473, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.99722811, -0.00000000, 0.00000000, 2.79054237, - 0.00000000, -0.00000000, -1.06674473, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.99722811, 0.00000000, 0.00000000, - 2.79054237, -0.00000000, -0.00000000, -1.06674473, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.31191040, 0.00000000, 0.00000000, -1.06674473, -0.00000000, - -0.00000000, 2.41018455, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.31191040, 0.00000000, -0.00000000, -1.06674473, - -0.00000000, 0.00000000, 2.41018455, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.31191040, -0.00000000, -0.00000000, - -1.06674473, 0.00000000, 0.00000000, 2.41018455, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.97983238, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04484151, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.97983238, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.04484151, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.97983238, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.04484151, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.97983238, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.04484151, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.97983238, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.04484151}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04484151, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20729972, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.04484151, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.20729972, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.04484151, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.20729972, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.04484151, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.20729972, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.04484151, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.20729972}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(40): { - tensor_t atom_dm{ - {2.20397932, -0.75354687, 0.33437203, -0.11254902, 0.02685860, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.75354687, 2.79264965, -1.38431426, 0.48659408, -0.10770006, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.33437203, -1.38431426, 3.07707243, -1.23549189, 0.32042047, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.11254902, 0.48659408, -1.23549189, 2.61930549, -0.63646619, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02685860, -0.10770006, 0.32042047, -0.63646619, 2.15500529, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.36935096, 0.00000000, 0.00000000, -1.02110651, -0.00000000, - -0.00000000, 0.33033100, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.36935096, 0.00000000, -0.00000000, -1.02110651, - -0.00000000, 0.00000000, 0.33033100, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.36935096, -0.00000000, -0.00000000, - -1.02110651, 0.00000000, 0.00000000, 0.33033100, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -1.02110651, -0.00000000, -0.00000000, 2.84442943, 0.00000000, - 0.00000000, -1.12838899, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -1.02110651, -0.00000000, 0.00000000, 2.84442943, - 0.00000000, -0.00000000, -1.12838899, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -1.02110651, 0.00000000, 0.00000000, - 2.84442943, -0.00000000, -0.00000000, -1.12838899, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.33033100, 0.00000000, 0.00000000, -1.12838899, -0.00000000, - -0.00000000, 2.45042282, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.33033100, 0.00000000, -0.00000000, -1.12838899, - -0.00000000, 0.00000000, 2.45042282, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.33033100, -0.00000000, -0.00000000, - -1.12838899, 0.00000000, 0.00000000, 2.45042282, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98477802, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00112671, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.98477802, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00112671, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.98477802, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00112671, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.98477802, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00112671, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.98477802, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00112671}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00112671, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.41484235, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00112671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.41484235, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00112671, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.41484235, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00112671, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.41484235, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00112671, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.41484235}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(41): { - tensor_t atom_dm{ - {2.20590746, -0.75919236, 0.34111674, -0.11752996, 0.02743804, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.75919236, 2.80842308, -1.41088631, 0.50792867, -0.11259833, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.34111674, -1.41088631, 3.12310728, -1.28766708, 0.32164293, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.11752996, 0.50792867, -1.28766708, 2.66824690, -0.67022379, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02743804, -0.11259833, 0.32164293, -0.67022379, 2.16844593, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.37920164, 0.00000000, 0.00000000, -1.04320815, -0.00000000, - -0.00000000, 0.34704244, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.37920164, 0.00000000, -0.00000000, -1.04320815, - -0.00000000, 0.00000000, 0.34704244, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.37920164, -0.00000000, -0.00000000, - -1.04320815, 0.00000000, 0.00000000, 0.34704244, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -1.04320815, -0.00000000, -0.00000000, 2.89409359, 0.00000000, - 0.00000000, -1.18369297, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -1.04320815, -0.00000000, 0.00000000, 2.89409359, - 0.00000000, -0.00000000, -1.18369297, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -1.04320815, 0.00000000, 0.00000000, - 2.89409359, -0.00000000, -0.00000000, -1.18369297, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.34704244, 0.00000000, 0.00000000, -1.18369297, -0.00000000, - -0.00000000, 2.48729966, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.34704244, 0.00000000, -0.00000000, -1.18369297, - -0.00000000, 0.00000000, 2.48729966, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.34704244, -0.00000000, -0.00000000, - -1.18369297, 0.00000000, 0.00000000, 2.48729966, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99504765, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.05346285, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.99504765, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.05346285, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.99504765, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.05346285, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.99504765, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.05346285, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.99504765, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.05346285}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.05346285, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.62512823, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.05346285, -0.00000000, -0.00000000, -0.00000000, 0.00000000, - 0.62512823, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.05346285, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.62512823, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.05346285, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.62512823, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.05346285, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.62512823}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(42): { - tensor_t atom_dm{ - {2.20741837, -0.76409601, 0.34770544, -0.12158395, 0.02803340, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.76409601, 2.82434104, -1.43740193, 0.52466129, -0.11572306, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.34770544, -1.43740193, 3.16728983, -1.33187943, 0.32714122, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.12158395, 0.52466129, -1.33187943, 2.70298509, -0.68608773, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02803340, -0.11572306, 0.32714122, -0.68608773, 2.17426611, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.38790556, 0.00000000, 0.00000000, -1.06275464, -0.00000000, - -0.00000000, 0.36165196, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.38790556, 0.00000000, -0.00000000, -1.06275464, - -0.00000000, 0.00000000, 0.36165196, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.38790556, -0.00000000, -0.00000000, - -1.06275464, 0.00000000, 0.00000000, 0.36165196, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -1.06275464, -0.00000000, -0.00000000, 2.93830255, 0.00000000, - 0.00000000, -1.23200704, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -1.06275464, -0.00000000, 0.00000000, 2.93830255, - 0.00000000, -0.00000000, -1.23200704, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -1.06275464, 0.00000000, 0.00000000, - 2.93830255, -0.00000000, -0.00000000, -1.23200704, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.36165196, 0.00000000, 0.00000000, -1.23200704, -0.00000000, - -0.00000000, 2.52008865, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.36165196, 0.00000000, -0.00000000, -1.23200704, - -0.00000000, 0.00000000, 2.52008865, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.36165196, -0.00000000, -0.00000000, - -1.23200704, 0.00000000, 0.00000000, 2.52008865, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00933399, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.11521837, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00933399, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.11521837, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00933399, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.11521837, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00933399, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.11521837, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00933399, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.11521837}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.11521837, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.83805764, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.11521837, -0.00000000, -0.00000000, -0.00000000, 0.00000000, - 0.83805764, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.11521837, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.83805764, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.11521837, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.83805764, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.11521837, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.83805764}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(43): { - tensor_t atom_dm{ - {2.20896750, -0.76884865, 0.35345855, -0.12475893, 0.02738951, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.76884865, 2.83867647, -1.46044893, 0.53844007, -0.11384983, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.35345855, -1.46044893, 3.20397348, -1.36409249, 0.31782478, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.12475893, 0.53844007, -1.36409249, 2.71660212, -0.66836034, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02738951, -0.11384983, 0.31782478, -0.66836034, 2.16461034, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.32092351, 0.00000000, 0.00000000, -0.94382103, -0.00000000, - -0.00000000, 0.29069562, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.32092351, 0.00000000, -0.00000000, -0.94382103, - -0.00000000, 0.00000000, 0.29069562, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.32092351, -0.00000000, -0.00000000, - -0.94382103, 0.00000000, 0.00000000, 0.29069562, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.94382103, -0.00000000, -0.00000000, 2.81216115, 0.00000000, - 0.00000000, -1.13810644, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.94382103, -0.00000000, 0.00000000, 2.81216115, - 0.00000000, -0.00000000, -1.13810644, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.94382103, 0.00000000, 0.00000000, - 2.81216115, -0.00000000, -0.00000000, -1.13810644, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.29069562, 0.00000000, 0.00000000, -1.13810644, -0.00000000, - -0.00000000, 2.46475883, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.29069562, 0.00000000, -0.00000000, -1.13810644, - -0.00000000, 0.00000000, 2.46475883, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.29069562, -0.00000000, -0.00000000, - -1.13810644, 0.00000000, 0.00000000, 2.46475883, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.02706690, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.18237625, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.02706690, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.18237625, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.02706690, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.18237625, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.02706690, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.18237625, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.02706690, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.18237625}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.18237625, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, 1.05298771, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.18237625, -0.00000000, -0.00000000, -0.00000000, 0.00000000, - 1.05298771, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.18237625, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 1.05298771, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.18237625, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.05298771, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.18237625, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.05298771}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(44): { - tensor_t atom_dm{ - {2.21031602, -0.77322004, 0.35946896, -0.12793608, 0.02694505, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.77322004, 2.85283444, -1.48432669, 0.55091496, -0.11090478, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.35946896, -1.48432669, 3.24538798, -1.39907064, 0.31456037, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.12793608, 0.55091496, -1.39907064, 2.72537163, -0.63820805, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02694505, -0.11090478, 0.31456037, -0.63820805, 2.14958539, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.32806995, 0.00000000, 0.00000000, -0.95952579, -0.00000000, - -0.00000000, 0.30059596, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.32806995, 0.00000000, -0.00000000, -0.95952579, - -0.00000000, 0.00000000, 0.30059596, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.32806995, -0.00000000, -0.00000000, - -0.95952579, 0.00000000, 0.00000000, 0.30059596, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.95952579, -0.00000000, -0.00000000, 2.84570764, 0.00000000, - 0.00000000, -1.17421559, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.95952579, -0.00000000, 0.00000000, 2.84570764, - 0.00000000, -0.00000000, -1.17421559, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.95952579, 0.00000000, 0.00000000, - 2.84570764, -0.00000000, -0.00000000, -1.17421559, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.30059596, 0.00000000, 0.00000000, -1.17421559, -0.00000000, - -0.00000000, 2.48904661, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.30059596, 0.00000000, -0.00000000, -1.17421559, - -0.00000000, 0.00000000, 2.48904661, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.30059596, -0.00000000, -0.00000000, - -1.17421559, 0.00000000, 0.00000000, 2.48904661, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.04744497, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.25326537, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.04744497, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.25326537, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.04744497, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.25326537, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.04744497, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.25326537, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.04744497, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.25326537}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.25326537, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, 1.26939309, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.25326537, -0.00000000, -0.00000000, -0.00000000, 0.00000000, - 1.26939309, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.25326537, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 1.26939309, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.25326537, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.26939309, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.25326537, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.26939309}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(45): { - tensor_t atom_dm{ - {2.21187450, -0.77791809, 0.36523693, -0.13070893, 0.02620150, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.77791809, 2.86654702, -1.50629091, 0.56164936, -0.10771902, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.36523693, -1.50629091, 3.28129504, -1.42803621, 0.30546068, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.13070893, 0.56164936, -1.42803621, 2.73378149, -0.61203314, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02620150, -0.10771902, 0.30546068, -0.61203314, 2.13716009, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.33473183, 0.00000000, 0.00000000, -0.97395488, -0.00000000, - -0.00000000, 0.30956309, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.33473183, 0.00000000, -0.00000000, -0.97395488, - -0.00000000, 0.00000000, 0.30956309, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.33473183, -0.00000000, -0.00000000, - -0.97395488, 0.00000000, 0.00000000, 0.30956309, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.97395488, -0.00000000, -0.00000000, 2.87572244, 0.00000000, - 0.00000000, -1.20580753, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.97395488, -0.00000000, 0.00000000, 2.87572244, - 0.00000000, -0.00000000, -1.20580753, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.97395488, 0.00000000, 0.00000000, - 2.87572244, -0.00000000, -0.00000000, -1.20580753, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.30956309, 0.00000000, 0.00000000, -1.20580753, -0.00000000, - -0.00000000, 2.51047330, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.30956309, 0.00000000, -0.00000000, -1.20580753, - -0.00000000, 0.00000000, 2.51047330, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.30956309, -0.00000000, -0.00000000, - -1.20580753, 0.00000000, 0.00000000, 2.51047330, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07074013, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32905087, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.07074013, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.32905087, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.07074013, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.32905087, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.07074013, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.32905087, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.07074013, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.32905087}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32905087, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, 1.48805672, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.32905087, -0.00000000, -0.00000000, -0.00000000, 0.00000000, - 1.48805672, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.32905087, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 1.48805672, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.32905087, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.48805672, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.32905087, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.48805672}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(46): { - tensor_t atom_dm{ - {2.21287105, -0.78124799, 0.36992267, -0.13285696, 0.02532480, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.78124799, 2.87771966, -1.52480622, 0.56939708, -0.10381217, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.36992267, -1.52480622, 3.31283377, -1.45265340, 0.29554216, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.13285696, 0.56939708, -1.45265340, 2.73958008, -0.58468273, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02532480, -0.10381217, 0.29554216, -0.58468273, 2.12492041, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.34044932, 0.00000000, 0.00000000, -0.98708128, -0.00000000, - -0.00000000, 0.31833167, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.34044932, 0.00000000, -0.00000000, -0.98708128, - -0.00000000, 0.00000000, 0.31833167, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.34044932, -0.00000000, -0.00000000, - -0.98708128, 0.00000000, 0.00000000, 0.31833167, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.98708128, -0.00000000, -0.00000000, 2.90665227, 0.00000000, - 0.00000000, -1.23931223, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.98708128, -0.00000000, 0.00000000, 2.90665227, - 0.00000000, -0.00000000, -1.23931223, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.98708128, 0.00000000, 0.00000000, - 2.90665227, -0.00000000, -0.00000000, -1.23931223, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.31833167, 0.00000000, 0.00000000, -1.23931223, -0.00000000, - -0.00000000, 2.53364936, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.31833167, 0.00000000, -0.00000000, -1.23931223, - -0.00000000, 0.00000000, 2.53364936, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.31833167, -0.00000000, -0.00000000, - -1.23931223, 0.00000000, 0.00000000, 2.53364936, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.09562518, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.40659879, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.09562518, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.40659879, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.09562518, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.40659879, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.09562518, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.40659879, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.09562518, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.40659879}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.40659879, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, 1.70759825, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.40659879, -0.00000000, -0.00000000, -0.00000000, 0.00000000, - 1.70759825, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.40659879, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 1.70759825, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.40659879, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.70759825, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.40659879, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.70759825}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(47): { - tensor_t atom_dm{ - {2.21416282, -0.78532852, 0.37477712, -0.13533143, 0.02373986, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.78532852, 2.89060695, -1.54468667, 0.58128751, -0.10095598, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.37477712, -1.54468667, 3.34164320, -1.47649525, 0.27048808, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.13533143, 0.58128751, -1.47649525, 2.75527508, -0.57450666, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02373986, -0.10095598, 0.27048808, -0.57450666, 2.12034141, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.34742036, 0.00000000, 0.00000000, -1.00134765, -0.00000000, - -0.00000000, 0.32585817, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.34742036, 0.00000000, -0.00000000, -1.00134765, - -0.00000000, 0.00000000, 0.32585817, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.34742036, -0.00000000, -0.00000000, - -1.00134765, 0.00000000, 0.00000000, 0.32585817, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -1.00134765, -0.00000000, -0.00000000, 2.93356228, 0.00000000, - 0.00000000, -1.26562686, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -1.00134765, -0.00000000, 0.00000000, 2.93356228, - 0.00000000, -0.00000000, -1.26562686, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -1.00134765, 0.00000000, 0.00000000, - 2.93356228, -0.00000000, -0.00000000, -1.26562686, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.32585817, 0.00000000, 0.00000000, -1.26562686, -0.00000000, - -0.00000000, 2.55164791, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.32585817, 0.00000000, -0.00000000, -1.26562686, - -0.00000000, 0.00000000, 2.55164791, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.32585817, -0.00000000, -0.00000000, - -1.26562686, 0.00000000, 0.00000000, 2.55164791, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.12265902, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.48747447, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.12265902, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.48747447, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.12265902, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.48747447, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.12265902, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.48747447, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.12265902, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.48747447}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.48747447, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, 1.92887619, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.48747447, -0.00000000, -0.00000000, -0.00000000, 0.00000000, - 1.92887619, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.48747447, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 1.92887619, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.48747447, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.92887619, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.48747447, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.92887619}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(48): { - tensor_t atom_dm{ - {2.21559359, -0.78999387, 0.38172537, -0.14236281, 0.02808451, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.78999387, 2.90592122, -1.57286568, 0.61107827, -0.12526053, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.38172537, -1.57286568, 3.39685801, -1.55242009, 0.31059206, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.14236281, 0.61107827, -1.55242009, 2.88204600, -0.74488653, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02808451, -0.12526053, 0.31059206, -0.74488653, 2.19579004, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.35783885, 0.00000000, 0.00000000, -1.02189786, -0.00000000, - -0.00000000, 0.33724828, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.35783885, 0.00000000, -0.00000000, -1.02189786, - -0.00000000, 0.00000000, 0.33724828, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.35783885, -0.00000000, -0.00000000, - -1.02189786, 0.00000000, 0.00000000, 0.33724828, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -1.02189786, -0.00000000, -0.00000000, 2.96785816, 0.00000000, - 0.00000000, -1.29747389, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -1.02189786, -0.00000000, 0.00000000, 2.96785816, - 0.00000000, -0.00000000, -1.29747389, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -1.02189786, 0.00000000, 0.00000000, - 2.96785816, -0.00000000, -0.00000000, -1.29747389, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.33724828, 0.00000000, 0.00000000, -1.29747389, -0.00000000, - -0.00000000, 2.57320064, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.33724828, 0.00000000, -0.00000000, -1.29747389, - -0.00000000, 0.00000000, 2.57320064, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.33724828, -0.00000000, -0.00000000, - -1.29747389, 0.00000000, 0.00000000, 2.57320064, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16010774, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.58809010, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.16010774, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.58809010, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.16010774, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.58809010, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.16010774, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.58809010, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.16010774, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.58809010}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.58809010, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.16010774, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.58809010, -0.00000000, -0.00000000, -0.00000000, 0.00000000, - 2.16010774, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.58809010, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 2.16010774, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.58809010, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.16010774, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.58809010, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.16010774}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(49): { - tensor_t atom_dm{ - {2.21703920, -0.79395172, 0.38675522, -0.14660697, 0.03307459, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.79395172, 2.91562458, -1.59051719, 0.62770639, -0.14217651, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.38675522, -1.59051719, 3.43343542, -1.60007272, 0.37490145, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.14660697, 0.62770639, -1.60007272, 2.94193997, -0.82205461, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.03307459, -0.14217651, 0.37490145, -0.82205461, 2.23173902, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.36031291, 0.00000000, 0.00000000, -1.03117751, -0.00000000, - -0.00000000, 0.34677975, 0.00000000, 0.00000000, -0.00193283, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.36031291, 0.00000000, -0.00000000, -1.03117751, - -0.00000000, 0.00000000, 0.34677975, 0.00000000, -0.00000000, - -0.00193283, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.36031291, -0.00000000, -0.00000000, - -1.03117751, 0.00000000, 0.00000000, 0.34677975, -0.00000000, - -0.00000000, -0.00193283, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -1.03117751, -0.00000000, -0.00000000, 3.00602053, 0.00000000, - 0.00000000, -1.34850709, -0.00000000, -0.00000000, 0.03265749, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -1.03117751, -0.00000000, 0.00000000, 3.00602053, - 0.00000000, -0.00000000, -1.34850709, -0.00000000, 0.00000000, - 0.03265749, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -1.03117751, 0.00000000, 0.00000000, - 3.00602053, -0.00000000, -0.00000000, -1.34850709, 0.00000000, - 0.00000000, 0.03265749, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.34677975, 0.00000000, 0.00000000, -1.34850709, -0.00000000, - -0.00000000, 2.63265128, 0.00000000, 0.00000000, -0.10181582, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.34677975, 0.00000000, -0.00000000, -1.34850709, - -0.00000000, 0.00000000, 2.63265128, 0.00000000, -0.00000000, - -0.10181582, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.34677975, -0.00000000, -0.00000000, - -1.34850709, 0.00000000, 0.00000000, 2.63265128, -0.00000000, - -0.00000000, -0.10181582, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00193283, -0.00000000, -0.00000000, 0.03265749, 0.00000000, - 0.00000000, -0.10181582, -0.00000000, -0.00000000, 0.35717914, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00193283, -0.00000000, 0.00000000, 0.03265749, - 0.00000000, -0.00000000, -0.10181582, -0.00000000, 0.00000000, - 0.35717914, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.00193283, 0.00000000, 0.00000000, - 0.03265749, -0.00000000, -0.00000000, -0.10181582, 0.00000000, - 0.00000000, 0.35717914, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.17850262, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.62359315, -0.00000000, -0.00000000, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.17850262, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.62359315, -0.00000000, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.17850262, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.62359315, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.17850262, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.62359315, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.17850262, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.62359315}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.62359315, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 2.17850262, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.62359315, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 2.17850262, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.62359315, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.17850262, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.62359315, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.17850262, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.62359315, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.17850262}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(50): { - tensor_t atom_dm{ - {2.21820556, -0.79802989, 0.39402226, -0.15294562, 0.03757178, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.79802989, 2.93006969, -1.61980576, 0.65249422, -0.15723849, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.39402226, -1.61980576, 3.49853554, -1.67509627, 0.43420980, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.15294562, 0.65249422, -1.67509627, 3.01753163, -0.88903978, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.03757178, -0.15723849, 0.43420980, -0.88903978, 2.26332015, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.36579134, 0.00000000, 0.00000000, -1.04687826, -0.00000000, - -0.00000000, 0.36284911, 0.00000000, 0.00000000, -0.01801026, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.36579134, 0.00000000, -0.00000000, -1.04687826, - -0.00000000, 0.00000000, 0.36284911, 0.00000000, -0.00000000, - -0.01801026, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.36579134, -0.00000000, -0.00000000, - -1.04687826, 0.00000000, 0.00000000, 0.36284911, -0.00000000, - -0.00000000, -0.01801026, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -1.04687826, -0.00000000, -0.00000000, 3.05670691, 0.00000000, - 0.00000000, -1.41777161, -0.00000000, -0.00000000, 0.09710745, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -1.04687826, -0.00000000, 0.00000000, 3.05670691, - 0.00000000, -0.00000000, -1.41777161, -0.00000000, 0.00000000, - 0.09710745, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -1.04687826, 0.00000000, 0.00000000, - 3.05670691, -0.00000000, -0.00000000, -1.41777161, 0.00000000, - 0.00000000, 0.09710745, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.36284911, 0.00000000, 0.00000000, -1.41777161, -0.00000000, - -0.00000000, 2.72402181, 0.00000000, 0.00000000, -0.25369992, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.36284911, 0.00000000, -0.00000000, -1.41777161, - -0.00000000, 0.00000000, 2.72402181, 0.00000000, -0.00000000, - -0.25369992, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.36284911, -0.00000000, -0.00000000, - -1.41777161, 0.00000000, 0.00000000, 2.72402181, -0.00000000, - -0.00000000, -0.25369992, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.01801026, -0.00000000, -0.00000000, 0.09710745, 0.00000000, - 0.00000000, -0.25369992, -0.00000000, -0.00000000, 0.73544271, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.01801026, -0.00000000, 0.00000000, 0.09710745, - 0.00000000, -0.00000000, -0.25369992, -0.00000000, 0.00000000, - 0.73544271, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.01801026, 0.00000000, 0.00000000, - 0.09710745, -0.00000000, -0.00000000, -0.25369992, 0.00000000, - 0.00000000, 0.73544271, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.19660162, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.65715709, -0.00000000, -0.00000000, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.19660162, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.65715709, -0.00000000, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19660162, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.65715709, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.19660162, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.65715709, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.19660162, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.65715709}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.65715709, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 2.19660162, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.65715709, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 2.19660162, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.65715709, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.19660162, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.65715709, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.19660162, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.65715709, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.19660162}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(51): { - tensor_t atom_dm{ - {2.21936490, -0.80206927, 0.40170399, -0.15910478, 0.04152228, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.80206927, 2.94413917, -1.64898267, 0.67342458, -0.16864066, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.40170399, -1.64898267, 3.56691187, -1.74964079, 0.48870344, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.15910478, 0.67342458, -1.74964079, 3.08684486, -0.94248826, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.04152228, -0.16864066, 0.48870344, -0.94248826, 2.28866956, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.37481678, 0.00000000, 0.00000000, -1.06781833, -0.00000000, - -0.00000000, 0.38208014, 0.00000000, 0.00000000, -0.03909175, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.37481678, 0.00000000, -0.00000000, -1.06781833, - -0.00000000, 0.00000000, 0.38208014, 0.00000000, -0.00000000, - -0.03909175, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.37481678, -0.00000000, -0.00000000, - -1.06781833, 0.00000000, 0.00000000, 0.38208014, -0.00000000, - -0.00000000, -0.03909175, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -1.06781833, -0.00000000, -0.00000000, 3.10744118, 0.00000000, - 0.00000000, -1.48899819, -0.00000000, -0.00000000, 0.17928933, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -1.06781833, -0.00000000, 0.00000000, 3.10744118, - 0.00000000, -0.00000000, -1.48899819, -0.00000000, 0.00000000, - 0.17928933, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -1.06781833, 0.00000000, 0.00000000, - 3.10744118, -0.00000000, -0.00000000, -1.48899819, 0.00000000, - 0.00000000, 0.17928933, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.38208014, 0.00000000, 0.00000000, -1.48899819, -0.00000000, - -0.00000000, 2.83627688, 0.00000000, 0.00000000, -0.44599536, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.38208014, 0.00000000, -0.00000000, -1.48899819, - -0.00000000, 0.00000000, 2.83627688, 0.00000000, -0.00000000, - -0.44599536, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.38208014, -0.00000000, -0.00000000, - -1.48899819, 0.00000000, 0.00000000, 2.83627688, -0.00000000, - -0.00000000, -0.44599536, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.03909175, -0.00000000, -0.00000000, 0.17928933, 0.00000000, - 0.00000000, -0.44599536, -0.00000000, -0.00000000, 1.13449758, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.03909175, -0.00000000, 0.00000000, 0.17928933, - 0.00000000, -0.00000000, -0.44599536, -0.00000000, 0.00000000, - 1.13449758, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.03909175, 0.00000000, 0.00000000, - 0.17928933, -0.00000000, -0.00000000, -0.44599536, 0.00000000, - 0.00000000, 1.13449758, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.21277745, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.68616990, -0.00000000, -0.00000000, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.21277745, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.68616990, -0.00000000, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21277745, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.68616990, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.21277745, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.68616990, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.21277745, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.68616990}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.68616990, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 2.21277745, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.68616990, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 2.21277745, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.68616990, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.21277745, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.68616990, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.21277745, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.68616990, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.21277745}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(52): { - tensor_t atom_dm{ - {2.22090638, -0.80668340, 0.40731017, -0.16544610, 0.04466063, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.80668340, 2.95796692, -1.67414849, 0.70356178, -0.18534013, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.40731017, -1.67414849, 3.61501365, -1.81536278, 0.52036555, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.16544610, 0.70356178, -1.81536278, 3.18537419, -1.03976353, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.04466063, -0.18534013, 0.52036555, -1.03976353, 2.34145428, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.37868243, 0.00000000, 0.00000000, -1.08199117, -0.00000000, - -0.00000000, 0.40264059, 0.00000000, 0.00000000, -0.06272417, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.37868243, 0.00000000, -0.00000000, -1.08199117, - -0.00000000, 0.00000000, 0.40264059, 0.00000000, -0.00000000, - -0.06272417, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.37868243, -0.00000000, -0.00000000, - -1.08199117, 0.00000000, 0.00000000, 0.40264059, -0.00000000, - -0.00000000, -0.06272417, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -1.08199117, -0.00000000, -0.00000000, 3.16199268, 0.00000000, - 0.00000000, -1.57398488, -0.00000000, -0.00000000, 0.27083656, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -1.08199117, -0.00000000, 0.00000000, 3.16199268, - 0.00000000, -0.00000000, -1.57398488, -0.00000000, 0.00000000, - 0.27083656, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -1.08199117, 0.00000000, 0.00000000, - 3.16199268, -0.00000000, -0.00000000, -1.57398488, 0.00000000, - 0.00000000, 0.27083656, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.40264059, 0.00000000, 0.00000000, -1.57398488, -0.00000000, - -0.00000000, 2.96992232, 0.00000000, 0.00000000, -0.65606173, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.40264059, 0.00000000, -0.00000000, -1.57398488, - -0.00000000, 0.00000000, 2.96992232, 0.00000000, -0.00000000, - -0.65606173, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.40264059, -0.00000000, -0.00000000, - -1.57398488, 0.00000000, 0.00000000, 2.96992232, -0.00000000, - -0.00000000, -0.65606173, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.06272417, -0.00000000, -0.00000000, 0.27083656, 0.00000000, - 0.00000000, -0.65606173, -0.00000000, -0.00000000, 1.54483769, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.06272417, -0.00000000, 0.00000000, 0.27083656, - 0.00000000, -0.00000000, -0.65606173, -0.00000000, 0.00000000, - 1.54483769, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.06272417, 0.00000000, 0.00000000, - 0.27083656, -0.00000000, -0.00000000, -0.65606173, 0.00000000, - 0.00000000, 1.54483769, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.22817509, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.71303159, -0.00000000, -0.00000000, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.22817509, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.71303159, -0.00000000, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22817509, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.71303159, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.22817509, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.71303159, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.22817509, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.71303159}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.71303159, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 2.22817509, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.71303159, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 2.22817509, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.71303159, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.22817509, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.71303159, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.22817509, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.71303159, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.22817509}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(53): { - tensor_t atom_dm{ - {2.22193797, -0.81106948, 0.41559460, -0.17181335, -0.04785643, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.81106948, 2.97644515, -1.70831037, 0.72953724, 0.19793664, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.41559460, -1.70831037, 3.68103222, -1.88757326, -0.55998884, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.17181335, 0.72953724, -1.88757326, 3.26879667, 1.10790362, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.04785643, 0.19793664, -0.55998884, 1.10790362, 2.37800682, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.38491033, 0.00000000, 0.00000000, -1.10374024, -0.00000000, - -0.00000000, 0.43329898, 0.00000000, 0.00000000, -0.09071899, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.38491033, 0.00000000, -0.00000000, -1.10374024, - -0.00000000, 0.00000000, 0.43329898, 0.00000000, -0.00000000, - -0.09071899, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.38491033, -0.00000000, -0.00000000, - -1.10374024, 0.00000000, 0.00000000, 0.43329898, -0.00000000, - -0.00000000, -0.09071899, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -1.10374024, -0.00000000, -0.00000000, 3.24121114, 0.00000000, - 0.00000000, -1.69237794, -0.00000000, -0.00000000, 0.37904081, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -1.10374024, -0.00000000, 0.00000000, 3.24121114, - 0.00000000, -0.00000000, -1.69237794, -0.00000000, 0.00000000, - 0.37904081, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -1.10374024, 0.00000000, 0.00000000, - 3.24121114, -0.00000000, -0.00000000, -1.69237794, 0.00000000, - 0.00000000, 0.37904081, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.43329898, 0.00000000, 0.00000000, -1.69237794, -0.00000000, - -0.00000000, 3.14646097, 0.00000000, 0.00000000, -0.89843696, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.43329898, 0.00000000, -0.00000000, -1.69237794, - -0.00000000, 0.00000000, 3.14646097, 0.00000000, -0.00000000, - -0.89843696, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.43329898, -0.00000000, -0.00000000, - -1.69237794, 0.00000000, 0.00000000, 3.14646097, -0.00000000, - -0.00000000, -0.89843696, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.09071899, -0.00000000, -0.00000000, 0.37904081, 0.00000000, - 0.00000000, -0.89843696, -0.00000000, -0.00000000, 1.97254563, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.09071899, -0.00000000, 0.00000000, 0.37904081, - 0.00000000, -0.00000000, -0.89843696, -0.00000000, 0.00000000, - 1.97254563, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.09071899, 0.00000000, 0.00000000, - 0.37904081, -0.00000000, -0.00000000, -0.89843696, 0.00000000, - 0.00000000, 1.97254563, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.24173255, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.73613838, -0.00000000, -0.00000000, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.24173255, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.73613838, -0.00000000, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24173255, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.73613838, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.24173255, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.73613838, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.24173255, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.73613838}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.73613838, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 2.24173255, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.73613838, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 2.24173255, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.73613838, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.24173255, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.73613838, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.24173255, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.73613838, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.24173255}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(54): { - tensor_t atom_dm{ - {2.22324468, -0.81522313, 0.42277675, -0.17822190, 0.05081046, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.81522313, 2.98953082, -1.73600398, 0.75411827, -0.20805326, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.42277675, -1.73600398, 3.74678024, -1.96211448, 0.59906270, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {-0.17822190, 0.75411827, -1.96211448, 3.34503061, -1.15947288, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.05081046, -0.20805326, 0.59906270, -1.15947288, 2.40451445, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.39271980, 0.00000000, 0.00000000, -1.12506312, -0.00000000, - -0.00000000, 0.46050332, 0.00000000, 0.00000000, 0.12222815, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.39271980, 0.00000000, -0.00000000, -1.12506312, - -0.00000000, 0.00000000, 0.46050332, 0.00000000, 0.00000000, - 0.12222815, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.39271980, -0.00000000, -0.00000000, - -1.12506312, 0.00000000, 0.00000000, 0.46050332, 0.00000000, - 0.00000000, 0.12222815, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -1.12506312, -0.00000000, -0.00000000, 3.30457115, 0.00000000, - 0.00000000, -1.79513025, -0.00000000, -0.00000000, -0.49979535, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -1.12506312, -0.00000000, 0.00000000, 3.30457115, - 0.00000000, -0.00000000, -1.79513025, -0.00000000, -0.00000000, - -0.49979535, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -1.12506312, 0.00000000, 0.00000000, - 3.30457115, -0.00000000, -0.00000000, -1.79513025, -0.00000000, - -0.00000000, -0.49979535, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.46050332, 0.00000000, 0.00000000, -1.79513025, -0.00000000, - -0.00000000, 3.33048270, 0.00000000, 0.00000000, 1.17309622, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.46050332, 0.00000000, -0.00000000, -1.79513025, - -0.00000000, 0.00000000, 3.33048270, 0.00000000, 0.00000000, - 1.17309622, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.46050332, -0.00000000, -0.00000000, - -1.79513025, 0.00000000, 0.00000000, 3.33048270, 0.00000000, - 0.00000000, 1.17309622, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.12222815, 0.00000000, 0.00000000, -0.49979535, -0.00000000, - -0.00000000, 1.17309622, 0.00000000, 0.00000000, 2.42075995, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.12222815, 0.00000000, -0.00000000, -0.49979535, - -0.00000000, 0.00000000, 1.17309622, 0.00000000, 0.00000000, - 2.42075995, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.12222815, -0.00000000, -0.00000000, - -0.49979535, 0.00000000, 0.00000000, 1.17309622, 0.00000000, - 0.00000000, 2.42075995, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.25750750, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.76244679, -0.00000000, -0.00000000, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.25750750, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.76244679, -0.00000000, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25750750, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76244679, - -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.25750750, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.76244679, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.25750750, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.76244679}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.76244679, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 2.25750750, 0.00000000, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.76244679, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 2.25750750, 0.00000000, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76244679, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.25750750, - 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.76244679, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.25750750, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.76244679, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.25750750}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(55): { - tensor_t atom_dm{ - {2.22407017, -0.81887232, 0.43084188, -0.18719951, 0.05630633, - -0.00485427, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.81887232, 3.00537808, -1.76991300, 0.79195659, -0.23393743, - 0.02433909, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.43084188, -1.76991300, 3.82349775, -2.06723100, 0.66367603, - -0.06146267, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.18719951, 0.79195659, -2.06723100, 3.50762324, -1.31854202, - 0.14746137, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.05630633, -0.23393743, 0.66367603, -1.31854202, 2.53293521, - -0.24008643, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.00485427, 0.02433909, -0.06146267, 0.14746137, -0.24008643, - 1.04735343, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.40663947, 0.00000000, 0.00000000, -1.15154791, - -0.00000000, -0.00000000, 0.47904712, 0.00000000, 0.00000000, - -0.13958131, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.40663947, 0.00000000, -0.00000000, - -1.15154791, -0.00000000, 0.00000000, 0.47904712, 0.00000000, - -0.00000000, -0.13958131, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.40663947, -0.00000000, - -0.00000000, -1.15154791, 0.00000000, 0.00000000, 0.47904712, - -0.00000000, -0.00000000, -0.13958131, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.15154791, -0.00000000, -0.00000000, 3.35022703, - 0.00000000, 0.00000000, -1.86543000, -0.00000000, -0.00000000, - 0.57071861, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.15154791, -0.00000000, 0.00000000, - 3.35022703, 0.00000000, -0.00000000, -1.86543000, -0.00000000, - 0.00000000, 0.57071861, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.15154791, 0.00000000, - 0.00000000, 3.35022703, -0.00000000, -0.00000000, -1.86543000, - 0.00000000, 0.00000000, 0.57071861, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.47904712, 0.00000000, 0.00000000, -1.86543000, - -0.00000000, -0.00000000, 3.48209633, 0.00000000, 0.00000000, - -1.34501851, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.47904712, 0.00000000, -0.00000000, - -1.86543000, -0.00000000, 0.00000000, 3.48209633, 0.00000000, - -0.00000000, -1.34501851, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.47904712, -0.00000000, - -0.00000000, -1.86543000, 0.00000000, 0.00000000, 3.48209633, - -0.00000000, -0.00000000, -1.34501851, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.13958131, -0.00000000, -0.00000000, 0.57071861, - 0.00000000, 0.00000000, -1.34501851, -0.00000000, -0.00000000, - 2.52915303, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.13958131, -0.00000000, 0.00000000, - 0.57071861, 0.00000000, -0.00000000, -1.34501851, -0.00000000, - 0.00000000, 2.52915303, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.13958131, 0.00000000, - 0.00000000, 0.57071861, -0.00000000, -0.00000000, -1.34501851, - 0.00000000, 0.00000000, 2.52915303, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.27159345, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.78546159, -0.00000000, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27159345, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.78546159, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.27159345, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.78546159, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.27159345, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.78546159, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.27159345, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.78546159}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.78546159, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.27159345, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.78546159, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.27159345, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.78546159, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.27159345, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.78546159, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.27159345, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.78546159, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.27159345}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(56): { - tensor_t atom_dm{ - {2.22544912, -0.82357062, 0.44007791, -0.19634940, 0.06658546, - -0.01619848, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.82357062, 3.02142411, -1.80513737, 0.82459256, -0.26851396, - 0.06099405, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.44007791, -1.80513737, 3.91192376, -2.17614512, 0.79560716, - -0.20127980, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.19634940, 0.82459256, -2.17614512, 3.63969713, -1.50814574, - 0.34121832, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.06658546, -0.26851396, 0.79560716, -1.50814574, 2.91358617, - -0.94730192, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.01619848, 0.06099405, -0.20127980, 0.34121832, -0.94730192, - 2.31626704, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.41120378, 0.00000000, 0.00000000, -1.16637931, - -0.00000000, -0.00000000, 0.50031327, 0.00000000, 0.00000000, - -0.15461823, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.41120378, 0.00000000, -0.00000000, - -1.16637931, -0.00000000, 0.00000000, 0.50031327, 0.00000000, - -0.00000000, -0.15461823, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.41120378, -0.00000000, - -0.00000000, -1.16637931, 0.00000000, 0.00000000, 0.50031327, - -0.00000000, -0.00000000, -0.15461823, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.16637931, -0.00000000, -0.00000000, 3.40318650, - 0.00000000, 0.00000000, -1.95350808, -0.00000000, -0.00000000, - 0.63454662, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.16637931, -0.00000000, 0.00000000, - 3.40318650, 0.00000000, -0.00000000, -1.95350808, -0.00000000, - 0.00000000, 0.63454662, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.16637931, 0.00000000, - 0.00000000, 3.40318650, -0.00000000, -0.00000000, -1.95350808, - 0.00000000, 0.00000000, 0.63454662, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.50031327, 0.00000000, 0.00000000, -1.95350808, - -0.00000000, -0.00000000, 3.64121952, 0.00000000, 0.00000000, - -1.49510229, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.50031327, 0.00000000, -0.00000000, - -1.95350808, -0.00000000, 0.00000000, 3.64121952, 0.00000000, - -0.00000000, -1.49510229, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.50031327, -0.00000000, - -0.00000000, -1.95350808, 0.00000000, 0.00000000, 3.64121952, - -0.00000000, -0.00000000, -1.49510229, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.15461823, -0.00000000, -0.00000000, 0.63454662, - 0.00000000, 0.00000000, -1.49510229, -0.00000000, -0.00000000, - 2.62590497, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.15461823, -0.00000000, 0.00000000, - 0.63454662, 0.00000000, -0.00000000, -1.49510229, -0.00000000, - 0.00000000, 2.62590497, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.15461823, 0.00000000, - 0.00000000, 0.63454662, -0.00000000, -0.00000000, -1.49510229, - 0.00000000, 0.00000000, 2.62590497, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.28432209, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.80590522, -0.00000000, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28432209, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.80590522, - -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.28432209, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.80590522, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.28432209, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.80590522, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.28432209, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.80590522}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.80590522, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.28432209, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.80590522, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.28432209, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.80590522, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.28432209, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.80590522, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.28432209, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.80590522, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.28432209}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(57): { - tensor_t atom_dm{ - {2.22683686, -0.82742339, 0.44473730, -0.20031550, 0.06720198, - -0.01606110, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000}, - {-0.82742339, 3.03146369, -1.82386616, 0.84212215, -0.27289836, - 0.06050267, -0.00000000, -0.00000000, -0.00000000, 0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000}, - {0.44473730, -1.82386616, 3.95065812, -2.21721645, 0.80024886, - -0.19948042, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, - -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000}, - {-0.20031550, 0.84212215, -2.21721645, 3.68011269, -1.52314456, - 0.33498216, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000}, - {0.06720198, -0.27289836, 0.80024886, -1.52314456, 2.92319879, - -0.94964738, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000}, - {-0.01606110, 0.06050267, -0.19948042, 0.33498216, -0.94964738, - 2.31798635, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000}, - {0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000, - 0.00000000, 2.41492256, 0.00000000, -0.00000000, -1.17736125, - -0.00000000, 0.00000000, 0.51003199, -0.00000000, 0.00000000, - -0.15660381, 0.00000002, -0.00000003, 0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, 0.00000000, -0.00001629, -0.00013354, - 0.00000379, -0.00000368, -0.00001814, 0.00000650, 0.00012249}, - {0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, - 0.00000000, 0.00000000, 2.41492256, 0.00000000, -0.00000000, - -1.17736124, -0.00000000, -0.00000000, 0.51003204, -0.00000003, - 0.00000002, -0.15660435, 0.00000033, -0.00000000, 0.00000000, - -0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00011626, 0.00000404, - -0.00004913, 0.00009573, -0.00000364, 0.00012016, -0.00001454}, - {0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 2.41492256, 0.00000000, - -0.00000000, -1.17736124, 0.00000000, -0.00000003, 0.51003201, - -0.00000003, 0.00000033, -0.15660404, -0.00000000, 0.00000000, - -0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000536, -0.00001286, - -0.00016626, -0.00001062, -0.00000773, -0.00009288, -0.00000102}, - {0.00000000, 0.00000000, -0.00000000, 0.00000000, -0.00000000, - -0.00000000, -1.17736125, -0.00000000, 0.00000000, 3.43942640, - -0.00000000, -0.00000000, -1.99350845, 0.00000001, -0.00000001, - 0.64393116, -0.00000006, 0.00000009, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00004658, 0.00037844, - -0.00001047, 0.00000946, 0.00005052, -0.00001861, -0.00034573}, - {0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, -1.17736124, -0.00000000, -0.00000000, - 3.43942638, 0.00000001, 0.00000001, -1.99350858, 0.00000008, - -0.00000006, 0.64393256, -0.00000085, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00032310, -0.00000964, - 0.00014277, -0.00026515, 0.00001001, -0.00032991, 0.00004020}, - {0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000, - -0.00000000, 0.00000000, -0.00000000, -1.17736124, -0.00000000, - 0.00000001, 3.43942639, -0.00000001, 0.00000008, -1.99350851, - 0.00000009, -0.00000084, 0.64393178, 0.00000000, 0.00000000, - -0.00000000, 0.00000000, -0.00000000, 0.00000000, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00001952, 0.00003643, - 0.00046924, 0.00002612, 0.00002181, 0.00025628, 0.00000367}, - {-0.00000000, 0.00000000, -0.00000000, 0.00000000, -0.00000000, - 0.00000000, 0.51003199, -0.00000000, 0.00000000, -1.99350845, - 0.00000001, -0.00000001, 3.67171848, 0.00000003, -0.00000002, - -1.49873251, -0.00000039, 0.00000022, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00008896, 0.00080553, - -0.00002781, 0.00004207, 0.00012685, -0.00003030, -0.00076603}, - {-0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, - -0.00000000, -0.00000000, 0.51003204, -0.00000003, 0.00000001, - -1.99350858, 0.00000008, 0.00000003, 3.67171796, 0.00000035, - -0.00000039, -1.49872608, -0.00000419, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00085867, -0.00006491, - 0.00020983, -0.00072925, 0.00002782, -0.00098989, 0.00011499}, - {-0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000, - -0.00000000, 0.00000000, -0.00000003, 0.51003201, -0.00000001, - 0.00000008, -1.99350851, -0.00000002, 0.00000035, 3.67171828, - 0.00000022, -0.00000419, -1.49872990, -0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, - -0.00000000, 0.00000000, 0.00000000, -0.00007550, 0.00008178, - 0.00105276, 0.00016482, 0.00004738, 0.00072907, -0.00001368}, - {0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000, - 0.00000000, -0.15660381, 0.00000002, -0.00000003, 0.64393116, - -0.00000006, 0.00000009, -1.49873251, -0.00000039, 0.00000022, - 2.62394015, 0.00000432, -0.00000323, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, -0.00000000, 0.00000000, -0.00141757, -0.01225650, - 0.00038628, -0.00049905, -0.00180469, 0.00050993, 0.01145972}, - {0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, - 0.00000000, 0.00000002, -0.15660435, 0.00000033, -0.00000006, - 0.64393256, -0.00000084, -0.00000039, -1.49872608, -0.00000419, - 0.00000432, 2.62386318, 0.00004929, -0.00000000, 0.00000000, - -0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000, - -0.00000000, 0.00000000, -0.00000000, -0.01202977, 0.00071154, - -0.00376408, 0.01009854, -0.00038054, 0.01332474, -0.00157569}, - {-0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - 0.00000000, -0.00000003, 0.00000033, -0.15660404, 0.00000009, - -0.00000085, 0.64393178, 0.00000022, -0.00000419, -1.49872990, - -0.00000323, 0.00004929, 2.62390818, 0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, 0.00044186, -0.00122649, - -0.01569664, -0.00185098, -0.00071243, -0.00997802, 0.00007891}, - {0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, - -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, 0.00000000, 2.29165046, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.81753343, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000}, - {0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, 0.00000000, 2.29165046, - 0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.81753343, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, - -0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.29165046, 0.00000000, -0.00000000, 0.00000000, -0.00000000, - -0.81753343, -0.00000000, -0.00000000, 0.00000000, -0.00000000, - 0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000}, - {0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - 0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, - 0.00000000, 2.29165046, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.81753343, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000}, - {0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, 0.00000000, 2.29165046, 0.00000000, -0.00000000, - 0.00000000, 0.00000000, -0.81753343, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000}, - {-0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, -0.81753343, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.29165046, 0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000}, - {-0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.81753343, - -0.00000000, 0.00000000, -0.00000000, 0.00000000, 2.29165046, - 0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, - 0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, 0.00000000, -0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.81753343, -0.00000000, 0.00000000, -0.00000000, 0.00000000, - 2.29165046, 0.00000000, 0.00000000, -0.00000000, 0.00000000, - -0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000}, - {0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, - -0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, -0.81753343, 0.00000000, -0.00000000, -0.00000000, - 0.00000000, 2.29165046, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, 0.00000000, -0.00000000}, - {0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, - -0.00000000, 0.00000000, -0.81753343, -0.00000000, 0.00000000, - 0.00000000, -0.00000000, 2.29165046, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000}, - {-0.00000000, 0.00000000, -0.00000000, 0.00000000, -0.00000000, - 0.00000000, -0.00001629, -0.00011626, -0.00000536, 0.00004658, - 0.00032310, 0.00001952, 0.00008896, 0.00085867, -0.00007550, - -0.00141757, -0.01202977, 0.00044186, 0.00000000, -0.00000000, - 0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000, - -0.00000000, 0.00000000, -0.00000000, 0.00379481, 0.03423863, - -0.00414480, -0.00897358, -0.04007627, 0.00824698, 0.02770275}, - {-0.00000000, 0.00000000, -0.00000000, 0.00000000, -0.00000000, - 0.00000000, -0.00013354, 0.00000404, -0.00001286, 0.00037844, - -0.00000964, 0.00003643, 0.00080553, -0.00006491, 0.00008178, - -0.01225650, 0.00071154, -0.00122649, -0.00000000, 0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, - 0.00000000, 0.00000000, -0.00000000, 0.03423863, 0.31464162, - -0.03824483, -0.08192292, -0.36826497, 0.07649857, 0.25447219}, - {0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, - -0.00000000, 0.00000379, -0.00004913, -0.00016626, -0.00001047, - 0.00014277, 0.00046924, -0.00002781, 0.00020983, 0.00105276, - 0.00038628, -0.00376408, -0.01569664, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - -0.00000000, 0.00000000, -0.00000000, -0.00414480, -0.03824483, - 0.00477407, 0.00995792, 0.04478647, -0.00925095, -0.03094660}, - {0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000, - -0.00000000, -0.00000368, 0.00009573, -0.00001062, 0.00000946, - -0.00026515, 0.00002612, 0.00004207, -0.00072925, 0.00016482, - -0.00049905, 0.01009854, -0.00185098, 0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - -0.00000000, 0.00000000, 0.00000000, -0.00897358, -0.08192292, - 0.00995792, 0.02138845, 0.09591722, -0.01985065, -0.06630531}, - {0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000, - -0.00000000, -0.00001814, -0.00000364, -0.00000773, 0.00005052, - 0.00001001, 0.00002181, 0.00012685, 0.00002782, 0.00004738, - -0.00180469, -0.00038054, -0.00071243, -0.00000000, 0.00000000, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, - 0.00000000, -0.00000000, 0.00000000, -0.04007627, -0.36826497, - 0.04478647, 0.09591722, 0.43115252, -0.08955004, -0.29800546}, - {0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, - 0.00000000, 0.00000650, 0.00012016, -0.00009288, -0.00001861, - -0.00032991, 0.00025628, -0.00003030, -0.00098989, 0.00072907, - 0.00050993, 0.01332474, -0.00997802, -0.00000000, -0.00000000, - 0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - -0.00000000, 0.00000000, -0.00000000, 0.00824698, 0.07649857, - -0.00925095, -0.01985065, -0.08955004, 0.01872989, 0.06188672}, - {-0.00000000, 0.00000000, -0.00000000, 0.00000000, -0.00000000, - 0.00000000, 0.00012249, -0.00001454, -0.00000102, -0.00034573, - 0.00004020, 0.00000367, -0.00076603, 0.00011499, -0.00001368, - 0.01145972, -0.00157569, 0.00007891, 0.00000000, -0.00000000, - -0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, - 0.00000000, -0.00000000, 0.00000000, 0.02770275, 0.25447219, - -0.03094660, -0.06630531, -0.29800546, 0.06188672, 0.20602728}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(58): { - tensor_t atom_dm{ - {2.22759728, -0.83024303, 0.44918472, -0.20204877, 0.06741558, - -0.01592410, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.83024303, 3.04208012, -1.84169970, 0.84821784, -0.27092465, - 0.05966045, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.44918472, -1.84169970, 3.98316998, -2.23801915, 0.80737344, - -0.19827414, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.20204877, 0.84821784, -2.23801915, 3.67500657, -1.49685869, - 0.32841506, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06741558, -0.27092465, 0.80737344, -1.49685869, 2.87848805, - -0.90781061, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01592410, 0.05966045, -0.19827414, 0.32841506, -0.90781061, - 2.29389381, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.42244134, 0.00000000, 0.00000000, -1.18985765, - -0.00000000, -0.00000000, 0.51416699, 0.00000000, 0.00000000, - -0.15730973, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.42244134, 0.00000000, -0.00000000, - -1.18985765, -0.00000000, 0.00000000, 0.51416699, 0.00000000, - -0.00000000, -0.15730973, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.42244134, -0.00000000, - -0.00000000, -1.18985765, 0.00000000, 0.00000000, 0.51416699, - -0.00000000, -0.00000000, -0.15730973, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.18985765, -0.00000000, -0.00000000, 3.45106427, - 0.00000000, 0.00000000, -1.99704201, -0.00000000, -0.00000000, - 0.64264494, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.18985765, -0.00000000, 0.00000000, - 3.45106427, 0.00000000, -0.00000000, -1.99704201, -0.00000000, - 0.00000000, 0.64264494, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.18985765, 0.00000000, - 0.00000000, 3.45106427, -0.00000000, -0.00000000, -1.99704201, - 0.00000000, 0.00000000, 0.64264494, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.51416699, 0.00000000, 0.00000000, -1.99704201, - -0.00000000, -0.00000000, 3.66571516, 0.00000000, 0.00000000, - -1.48872402, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.51416699, 0.00000000, -0.00000000, - -1.99704201, -0.00000000, 0.00000000, 3.66571516, 0.00000000, - -0.00000000, -1.48872402, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.51416699, -0.00000000, - -0.00000000, -1.99704201, 0.00000000, 0.00000000, 3.66571516, - -0.00000000, -0.00000000, -1.48872402, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.15730973, -0.00000000, -0.00000000, 0.64264494, - 0.00000000, 0.00000000, -1.48872402, -0.00000000, -0.00000000, - 2.61669090, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.15730973, -0.00000000, 0.00000000, - 0.64264494, 0.00000000, -0.00000000, -1.48872402, -0.00000000, - 0.00000000, 2.61669090, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.15730973, 0.00000000, - 0.00000000, 0.64264494, -0.00000000, -0.00000000, -1.48872402, - 0.00000000, 0.00000000, 2.61669090, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.29906452, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.82919758, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.29906452, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.82919758, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.29906452, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.82919758, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.29906452, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.82919758, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.29906452, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.82919758, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.82919758, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.29906452, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.82919758, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.29906452, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.82919758, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.29906452, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.82919758, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.29906452, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.82919758, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.29906452, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.28571429, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.28571429, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.28571429, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.28571429, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.28571429, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.28571429, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.28571429}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(59): { - tensor_t atom_dm{ - {2.22843670, -0.83292072, 0.45271824, -0.20394086, 0.06743413, - -0.01580010, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.83292072, 3.05059878, -1.85545002, 0.85534809, -0.27150461, - 0.05977618, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.45271824, -1.85545002, 4.00657046, -2.25750094, 0.80604793, - -0.19562765, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.20394086, 0.85534809, -2.25750094, 3.69112881, -1.49749204, - 0.33000023, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06743413, -0.27150461, 0.80604793, -1.49749204, 2.86292249, - -0.88528179, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01580010, 0.05977618, -0.19562765, 0.33000023, -0.88528179, - 2.28021305, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.42586686, 0.00000000, 0.00000000, -1.19752640, - -0.00000000, -0.00000000, 0.51781058, 0.00000000, 0.00000000, - -0.15672117, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.42586686, 0.00000000, -0.00000000, - -1.19752640, -0.00000000, 0.00000000, 0.51781058, 0.00000000, - -0.00000000, -0.15672117, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.42586686, -0.00000000, - -0.00000000, -1.19752640, 0.00000000, 0.00000000, 0.51781058, - -0.00000000, -0.00000000, -0.15672117, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.19752640, -0.00000000, -0.00000000, 3.46996591, - 0.00000000, 0.00000000, -2.01256954, -0.00000000, -0.00000000, - 0.64123633, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.19752640, -0.00000000, 0.00000000, - 3.46996591, 0.00000000, -0.00000000, -2.01256954, -0.00000000, - 0.00000000, 0.64123633, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.19752640, 0.00000000, - 0.00000000, 3.46996591, -0.00000000, -0.00000000, -2.01256954, - 0.00000000, 0.00000000, 0.64123633, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.51781058, 0.00000000, 0.00000000, -2.01256954, - -0.00000000, -0.00000000, 3.66721734, 0.00000000, 0.00000000, - -1.47461621, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.51781058, 0.00000000, -0.00000000, - -2.01256954, -0.00000000, 0.00000000, 3.66721734, 0.00000000, - -0.00000000, -1.47461621, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.51781058, -0.00000000, - -0.00000000, -2.01256954, 0.00000000, 0.00000000, 3.66721734, - -0.00000000, -0.00000000, -1.47461621, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.15672117, -0.00000000, -0.00000000, 0.64123633, - 0.00000000, 0.00000000, -1.47461621, -0.00000000, -0.00000000, - 2.60498049, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.15672117, -0.00000000, 0.00000000, - 0.64123633, 0.00000000, -0.00000000, -1.47461621, -0.00000000, - 0.00000000, 2.60498049, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.15672117, 0.00000000, - 0.00000000, 0.64123633, -0.00000000, -0.00000000, -1.47461621, - 0.00000000, 0.00000000, 2.60498049, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.30422121, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.83725323, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30422121, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.83725323, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.30422121, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.83725323, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.30422121, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.83725323, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.30422121, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.83725323, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.83725323, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.30422121, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.83725323, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.30422121, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.83725323, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.30422121, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.83725323, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.30422121, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.83725323, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.30422121, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.42857143, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42857143, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.42857143, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.42857143, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.42857143, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.42857143, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42857143}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(60): { - tensor_t atom_dm{ - {2.22918284, -0.83565515, 0.45602167, -0.20517919, 0.06697698, - -0.01540573, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.83565515, 3.06080979, -1.86940582, 0.86177324, -0.27285163, - 0.05956121, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.45602167, -1.86940582, 4.02082228, -2.26708117, 0.79489150, - -0.18858279, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.20517919, 0.86177324, -2.26708117, 3.70758879, -1.50371674, - 0.33019859, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06697698, -0.27285163, 0.79489150, -1.50371674, 2.85061173, - -0.85893351, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01540573, 0.05956121, -0.18858279, 0.33019859, -0.85893351, - 2.26428697, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.43240287, 0.00000000, 0.00000000, -1.20975330, - -0.00000000, -0.00000000, 0.52253306, 0.00000000, 0.00000000, - -0.15608537, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.43240287, 0.00000000, -0.00000000, - -1.20975330, -0.00000000, 0.00000000, 0.52253306, 0.00000000, - -0.00000000, -0.15608537, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.43240287, -0.00000000, - -0.00000000, -1.20975330, 0.00000000, 0.00000000, 0.52253306, - -0.00000000, -0.00000000, -0.15608537, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.20975330, -0.00000000, -0.00000000, 3.48960574, - 0.00000000, 0.00000000, -2.02447083, -0.00000000, -0.00000000, - 0.63712592, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.20975330, -0.00000000, 0.00000000, - 3.48960574, 0.00000000, -0.00000000, -2.02447083, -0.00000000, - 0.00000000, 0.63712592, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.20975330, 0.00000000, - 0.00000000, 3.48960574, -0.00000000, -0.00000000, -2.02447083, - 0.00000000, 0.00000000, 0.63712592, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.52253306, 0.00000000, 0.00000000, -2.02447083, - -0.00000000, -0.00000000, 3.66203948, 0.00000000, 0.00000000, - -1.45500958, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.52253306, 0.00000000, -0.00000000, - -2.02447083, -0.00000000, 0.00000000, 3.66203948, 0.00000000, - -0.00000000, -1.45500958, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.52253306, -0.00000000, - -0.00000000, -2.02447083, 0.00000000, 0.00000000, 3.66203948, - -0.00000000, -0.00000000, -1.45500958, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.15608537, -0.00000000, -0.00000000, 0.63712592, - 0.00000000, 0.00000000, -1.45500958, -0.00000000, -0.00000000, - 2.58999737, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.15608537, -0.00000000, 0.00000000, - 0.63712592, 0.00000000, -0.00000000, -1.45500958, -0.00000000, - 0.00000000, 2.58999737, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.15608537, 0.00000000, - 0.00000000, 0.63712592, -0.00000000, -0.00000000, -1.45500958, - 0.00000000, 0.00000000, 2.58999737, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.30948627, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.84543142, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30948627, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.84543142, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.30948627, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.84543142, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.30948627, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.84543142, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.30948627, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.84543142, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.84543142, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.30948627, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.84543142, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.30948627, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.84543142, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.30948627, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.84543142, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.30948627, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.84543142, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.30948627, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.57142857, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.57142857, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.57142857, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.57142857, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.57142857, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.57142857, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.57142857}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(61): { - tensor_t atom_dm{ - {2.23006606, -0.83860341, 0.46045927, -0.20733395, 0.06709409, - -0.01532411, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.83860341, 3.07075444, -1.88687065, 0.86929069, -0.27109676, - 0.05882468, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.46045927, -1.88687065, 4.05544955, -2.29187999, 0.79978306, - -0.18820600, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.20733395, 0.86929069, -2.29187999, 3.70924726, -1.48231614, - 0.32382959, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06709409, -0.27109676, 0.79978306, -1.48231614, 2.82211765, - -0.83670052, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01532411, 0.05882468, -0.18820600, 0.32382959, -0.83670052, - 2.25287937, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.43561198, 0.00000000, 0.00000000, -1.21711596, - -0.00000000, -0.00000000, 0.52654623, 0.00000000, 0.00000000, - -0.15571328, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.43561198, 0.00000000, -0.00000000, - -1.21711596, -0.00000000, 0.00000000, 0.52654623, 0.00000000, - -0.00000000, -0.15571328, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.43561198, -0.00000000, - -0.00000000, -1.21711596, 0.00000000, 0.00000000, 0.52654623, - -0.00000000, -0.00000000, -0.15571328, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.21711596, -0.00000000, -0.00000000, 3.50808535, - 0.00000000, 0.00000000, -2.03989125, -0.00000000, -0.00000000, - 0.63594730, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.21711596, -0.00000000, 0.00000000, - 3.50808535, 0.00000000, -0.00000000, -2.03989125, -0.00000000, - 0.00000000, 0.63594730, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.21711596, 0.00000000, - 0.00000000, 3.50808535, -0.00000000, -0.00000000, -2.03989125, - 0.00000000, 0.00000000, 0.63594730, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.52654623, 0.00000000, 0.00000000, -2.03989125, - -0.00000000, -0.00000000, 3.66411915, 0.00000000, 0.00000000, - -1.44166852, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.52654623, 0.00000000, -0.00000000, - -2.03989125, -0.00000000, 0.00000000, 3.66411915, 0.00000000, - -0.00000000, -1.44166852, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.52654623, -0.00000000, - -0.00000000, -2.03989125, 0.00000000, 0.00000000, 3.66411915, - -0.00000000, -0.00000000, -1.44166852, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.15571328, -0.00000000, -0.00000000, 0.63594730, - 0.00000000, 0.00000000, -1.44166852, -0.00000000, -0.00000000, - 2.57903065, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.15571328, -0.00000000, 0.00000000, - 0.63594730, 0.00000000, -0.00000000, -1.44166852, -0.00000000, - 0.00000000, 2.57903065, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.15571328, 0.00000000, - 0.00000000, 0.63594730, -0.00000000, -0.00000000, -1.44166852, - 0.00000000, 0.00000000, 2.57903065, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.31391763, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.85227903, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31391763, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.85227903, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.31391763, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.85227903, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.31391763, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.85227903, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.31391763, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.85227903, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.85227903, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.31391763, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.85227903, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.31391763, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.85227903, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.31391763, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.85227903, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.31391763, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.85227903, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.31391763, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.71428571, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.71428571, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.71428571, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.71428571, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.71428571, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.71428571, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.71428571}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(62): { - tensor_t atom_dm{ - {2.23077873, -0.84069203, 0.46390988, -0.20894756, 0.06760477, - -0.01530849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.84069203, 3.07658148, -1.89903160, 0.87285771, -0.26847965, - 0.05764941, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.46390988, -1.89903160, 4.08734399, -2.31291776, 0.81195954, - -0.18942303, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.20894756, 0.87285771, -2.31291776, 3.69673401, -1.44810171, - 0.31280673, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06760477, -0.26847965, 0.81195954, -1.44810171, 2.78598493, - -0.81313153, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01530849, 0.05764941, -0.18942303, 0.31280673, -0.81313153, - 2.24163569, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.43801074, 0.00000000, 0.00000000, -1.22301161, - -0.00000000, -0.00000000, 0.53006342, 0.00000000, 0.00000000, - -0.15659276, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.43801074, 0.00000000, -0.00000000, - -1.22301161, -0.00000000, 0.00000000, 0.53006342, 0.00000000, - -0.00000000, -0.15659276, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.43801074, -0.00000000, - -0.00000000, -1.22301161, 0.00000000, 0.00000000, 0.53006342, - -0.00000000, -0.00000000, -0.15659276, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.22301161, -0.00000000, -0.00000000, 3.52517502, - 0.00000000, 0.00000000, -2.05688626, -0.00000000, -0.00000000, - 0.64074699, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.22301161, -0.00000000, 0.00000000, - 3.52517502, 0.00000000, -0.00000000, -2.05688626, -0.00000000, - 0.00000000, 0.64074699, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.22301161, 0.00000000, - 0.00000000, 3.52517502, -0.00000000, -0.00000000, -2.05688626, - 0.00000000, 0.00000000, 0.64074699, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.53006342, 0.00000000, 0.00000000, -2.05688626, - -0.00000000, -0.00000000, 3.67486912, 0.00000000, 0.00000000, - -1.44084421, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.53006342, 0.00000000, -0.00000000, - -2.05688626, -0.00000000, 0.00000000, 3.67486912, 0.00000000, - -0.00000000, -1.44084421, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.53006342, -0.00000000, - -0.00000000, -2.05688626, 0.00000000, 0.00000000, 3.67486912, - -0.00000000, -0.00000000, -1.44084421, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.15659276, -0.00000000, -0.00000000, 0.64074699, - 0.00000000, 0.00000000, -1.44084421, -0.00000000, -0.00000000, - 2.57658545, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.15659276, -0.00000000, 0.00000000, - 0.64074699, 0.00000000, -0.00000000, -1.44084421, -0.00000000, - 0.00000000, 2.57658545, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.15659276, 0.00000000, - 0.00000000, 0.64074699, -0.00000000, -0.00000000, -1.44084421, - 0.00000000, 0.00000000, 2.57658545, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.31859546, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.85947308, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31859546, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.85947308, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.31859546, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.85947308, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.31859546, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.85947308, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.31859546, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.85947308, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.85947308, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.31859546, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.85947308, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.31859546, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.85947308, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.31859546, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.85947308, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.31859546, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.85947308, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.31859546, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.85714286, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85714286, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.85714286, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.85714286, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.85714286, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.85714286, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85714286}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(63): { - tensor_t atom_dm{ - {2.23107198, -0.84242033, 0.45204215, -0.21257568, 0.06618457, - 0.01236282, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.84242033, 3.09141918, -1.87325561, 0.97487096, -0.39198423, - -0.07581988, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.45204215, -1.87325561, 3.89935752, -2.23534313, 0.61967545, - 0.11327968, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.21257568, 0.97487096, -2.23534313, 4.52407330, -2.52835448, - -0.50460000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06618457, -0.39198423, 0.61967545, -2.52835448, 4.17295841, - 1.57208982, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.01236282, -0.07581988, 0.11327968, -0.50460000, 1.57208982, - 2.66959485, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.44015368, 0.00000000, 0.00000000, -1.22765237, - -0.00000000, -0.00000000, 0.52671186, 0.00000000, 0.00000000, - -0.14838198, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.44015368, 0.00000000, -0.00000000, - -1.22765237, -0.00000000, 0.00000000, 0.52671186, 0.00000000, - -0.00000000, -0.14838198, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.44015368, -0.00000000, - -0.00000000, -1.22765237, 0.00000000, 0.00000000, 0.52671186, - -0.00000000, -0.00000000, -0.14838198, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.22765237, -0.00000000, -0.00000000, 3.53814652, - 0.00000000, 0.00000000, -2.05126445, -0.00000000, -0.00000000, - 0.61067520, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.22765237, -0.00000000, 0.00000000, - 3.53814652, 0.00000000, -0.00000000, -2.05126445, -0.00000000, - 0.00000000, 0.61067520, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.22765237, 0.00000000, - 0.00000000, 3.53814652, -0.00000000, -0.00000000, -2.05126445, - 0.00000000, 0.00000000, 0.61067520, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.52671186, 0.00000000, 0.00000000, -2.05126445, - -0.00000000, -0.00000000, 3.61609097, 0.00000000, 0.00000000, - -1.35370980, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.52671186, 0.00000000, -0.00000000, - -2.05126445, -0.00000000, 0.00000000, 3.61609097, 0.00000000, - -0.00000000, -1.35370980, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.52671186, -0.00000000, - -0.00000000, -2.05126445, 0.00000000, 0.00000000, 3.61609097, - -0.00000000, -0.00000000, -1.35370980, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.14838198, -0.00000000, -0.00000000, 0.61067520, - 0.00000000, 0.00000000, -1.35370980, -0.00000000, -0.00000000, - 2.51726281, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.14838198, -0.00000000, 0.00000000, - 0.61067520, 0.00000000, -0.00000000, -1.35370980, -0.00000000, - 0.00000000, 2.51726281, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.14838198, 0.00000000, - 0.00000000, 0.61067520, -0.00000000, -0.00000000, -1.35370980, - 0.00000000, 0.00000000, 2.51726281, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.32075149, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.86277721, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32075149, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.86277721, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.32075149, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.86277721, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.32075149, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.86277721, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.32075149, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.86277721, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.86277721, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.32075149, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.86277721, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.32075149, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.86277721, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.32075149, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.86277721, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.32075149, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.86277721, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.32075149, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(64): { - tensor_t atom_dm{ - {2.23204367, -0.84386195, 0.45487184, -0.21532761, 0.06689745, - -0.01223864, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.84386195, 3.08773653, -1.87676752, 0.96770874, -0.37942524, - 0.07077028, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.45487184, -1.87676752, 3.93491358, -2.27985090, 0.64444191, - -0.11716692, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.21532761, 0.96770874, -2.27985090, 4.51199853, -2.46887343, - 0.47522113, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06689745, -0.37942524, 0.64444191, -2.46887343, 4.05235507, - -1.48639200, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01223864, 0.07077028, -0.11716692, 0.47522113, -1.48639200, - 2.61611793, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.44595614, 0.00000000, 0.00000000, -1.23777252, - -0.00000000, -0.00000000, 0.53159256, 0.00000000, 0.00000000, - -0.14882235, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.44595614, 0.00000000, -0.00000000, - -1.23777252, -0.00000000, 0.00000000, 0.53159256, 0.00000000, - -0.00000000, -0.14882235, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.44595614, -0.00000000, - -0.00000000, -1.23777252, 0.00000000, 0.00000000, 0.53159256, - -0.00000000, -0.00000000, -0.14882235, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.23777252, -0.00000000, -0.00000000, 3.54980714, - 0.00000000, 0.00000000, -2.05824739, -0.00000000, -0.00000000, - 0.60904946, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.23777252, -0.00000000, 0.00000000, - 3.54980714, 0.00000000, -0.00000000, -2.05824739, -0.00000000, - 0.00000000, 0.60904946, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.23777252, 0.00000000, - 0.00000000, 3.54980714, -0.00000000, -0.00000000, -2.05824739, - 0.00000000, 0.00000000, 0.60904946, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.53159256, 0.00000000, 0.00000000, -2.05824739, - -0.00000000, -0.00000000, 3.61916846, 0.00000000, 0.00000000, - -1.35100461, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.53159256, 0.00000000, -0.00000000, - -2.05824739, -0.00000000, 0.00000000, 3.61916846, 0.00000000, - -0.00000000, -1.35100461, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.53159256, -0.00000000, - -0.00000000, -2.05824739, 0.00000000, 0.00000000, 3.61916846, - -0.00000000, -0.00000000, -1.35100461, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.14882235, -0.00000000, -0.00000000, 0.60904946, - 0.00000000, 0.00000000, -1.35100461, -0.00000000, -0.00000000, - 2.51506558, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.14882235, -0.00000000, 0.00000000, - 0.60904946, 0.00000000, -0.00000000, -1.35100461, -0.00000000, - 0.00000000, 2.51506558, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.14882235, 0.00000000, - 0.00000000, 0.60904946, -0.00000000, -0.00000000, -1.35100461, - 0.00000000, 0.00000000, 2.51506558, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.32470621, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.86881905, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32470621, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.86881905, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.32470621, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.86881905, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.32470621, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.86881905, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.32470621, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.86881905, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.86881905, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.32470621, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.86881905, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.32470621, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.86881905, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.32470621, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.86881905, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.32470621, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.86881905, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.32470621, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.14285714, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.14285714, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.14285714, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.14285714, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.14285714, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.14285714, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.14285714}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(65): { - tensor_t atom_dm{ - {2.23283811, -0.84706885, 0.45843439, -0.21686282, 0.06734999, - -0.01192395, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.84706885, 3.10189041, -1.89346249, 0.99025826, -0.39850329, - 0.07431987, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.45843439, -1.89346249, 3.94752906, -2.29025278, 0.63654662, - -0.10876976, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.21686282, 0.99025826, -2.29025278, 4.58930886, -2.54965809, - 0.49182384, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06734999, -0.39850329, 0.63654662, -2.54965809, 4.12348664, - -1.49141956, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01192395, 0.07431987, -0.10876976, 0.49182384, -1.49141956, - 2.61007676, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.44661865, 0.00000000, 0.00000000, -1.24191440, - -0.00000000, -0.00000000, 0.53506971, 0.00000000, 0.00000000, - -0.14909326, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.44661865, 0.00000000, -0.00000000, - -1.24191440, -0.00000000, 0.00000000, 0.53506971, 0.00000000, - -0.00000000, -0.14909326, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, -0.00000000, -1.24191440, -0.00000000, 0.00000000, - 3.57239765, 0.00000000, -0.00000000, -2.08392488, -0.00000000, - 0.00000000, 0.61461174, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.24191440, 0.00000000, - 0.00000000, 3.57239765, -0.00000000, -0.00000000, -2.08392488, - 0.00000000, 0.00000000, 0.61461174, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.53506971, 0.00000000, 0.00000000, -2.08392488, - -0.00000000, -0.00000000, 3.64085690, 0.00000000, 0.00000000, - -1.35496232, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.53506971, 0.00000000, -0.00000000, - -2.08392488, -0.00000000, 0.00000000, 3.64085690, 0.00000000, - -0.00000000, -1.35496232, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.53506971, -0.00000000, - -0.00000000, -2.08392488, 0.00000000, 0.00000000, 3.64085690, - -0.00000000, -0.00000000, -1.35496232, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.14909326, -0.00000000, -0.00000000, 0.61461174, - 0.00000000, 0.00000000, -1.35496232, -0.00000000, -0.00000000, - 2.51522696, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.14909326, -0.00000000, 0.00000000, - 0.61461174, 0.00000000, -0.00000000, -1.35496232, -0.00000000, - 0.00000000, 2.51522696, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.14909326, 0.00000000, - 0.00000000, 0.61461174, -0.00000000, -0.00000000, -1.35496232, - 0.00000000, 0.00000000, 2.51522696, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.32877088, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.87500403, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32877088, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.87500403, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.32877088, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.87500403, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.32877088, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.87500403, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.32877088, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.87500403, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.87500403, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.32877088, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.87500403, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.32877088, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.87500403, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.32877088, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.87500403, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.32877088, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.87500403, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.32877088, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.28571429, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.28571429, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.28571429, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.28571429, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.28571429, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.28571429, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.28571429}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(66): { - tensor_t atom_dm{ - {2.23339892, -0.84909564, 0.46101541, -0.21750577, 0.06676302, - -0.01208459, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.84909564, 3.10891526, -1.90635487, 0.98273445, -0.38205940, - 0.07059004, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.46101541, -1.90635487, 3.96921729, -2.29819500, 0.64266772, - -0.11547988, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.21750577, 0.98273445, -2.29819500, 4.50158111, -2.44029034, - 0.46450901, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06676302, -0.38205940, 0.64266772, -2.44029034, 4.01700851, - -1.46868730, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01208459, 0.07059004, -0.11547988, 0.46450901, -1.46868730, - 2.60687440, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.45212172, 0.00000000, 0.00000000, -1.25059105, - -0.00000000, -0.00000000, 0.53807905, 0.00000000, 0.00000000, - -0.14896411, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.45212172, 0.00000000, -0.00000000, - -1.25059105, -0.00000000, 0.00000000, 0.53807905, 0.00000000, - -0.00000000, -0.14896411, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.45212172, -0.00000000, - -0.00000000, -1.25059105, 0.00000000, 0.00000000, 0.53807905, - -0.00000000, -0.00000000, -0.14896411, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.25059105, -0.00000000, -0.00000000, 3.57782690, - 0.00000000, 0.00000000, -2.08290219, -0.00000000, -0.00000000, - 0.61033200, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.25059105, -0.00000000, 0.00000000, - 3.57782690, 0.00000000, -0.00000000, -2.08290219, -0.00000000, - 0.00000000, 0.61033200, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.25059105, 0.00000000, - 0.00000000, 3.57782690, -0.00000000, -0.00000000, -2.08290219, - 0.00000000, 0.00000000, 0.61033200, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.53807905, 0.00000000, 0.00000000, -2.08290219, - -0.00000000, -0.00000000, 3.63468349, 0.00000000, 0.00000000, - -1.34713041, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.53807905, 0.00000000, -0.00000000, - -2.08290219, -0.00000000, 0.00000000, 3.63468349, 0.00000000, - -0.00000000, -1.34713041, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.53807905, -0.00000000, - -0.00000000, -2.08290219, 0.00000000, 0.00000000, 3.63468349, - -0.00000000, -0.00000000, -1.34713041, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.14896411, -0.00000000, -0.00000000, 0.61033200, - 0.00000000, 0.00000000, -1.34713041, -0.00000000, -0.00000000, - 2.51034099, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.14896411, -0.00000000, 0.00000000, - 0.61033200, 0.00000000, -0.00000000, -1.34713041, -0.00000000, - 0.00000000, 2.51034099, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.14896411, 0.00000000, - 0.00000000, 0.61033200, -0.00000000, -0.00000000, -1.34713041, - 0.00000000, 0.00000000, 2.51034099, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.33066833, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.87788280, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.33066833, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.87788280, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.33066833, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.87788280, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.33066833, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.87788280, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.33066833, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.87788280, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.87788280, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.33066833, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.87788280, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.33066833, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.87788280, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.33066833, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.87788280, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.33066833, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.87788280, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.33066833, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.42857143, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.42857143, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.42857143, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.42857143, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.42857143, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.42857143, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.42857143}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(67): { - tensor_t atom_dm{ - {2.23417325, -0.85142901, 0.46316666, -0.21756184, 0.06724636, - -0.01199056, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.85142901, 3.11588283, -1.91338234, 0.98589864, -0.38771879, - 0.07103829, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.46316666, -1.91338234, 3.97101806, -2.29717280, 0.64642814, - -0.11381049, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.21756184, 0.98589864, -2.29717280, 4.51354134, -2.45665378, - 0.46371094, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06724636, -0.38771879, 0.64642814, -2.45665378, 4.02356526, - -1.45880266, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01199056, 0.07103829, -0.11381049, 0.46371094, -1.45880266, - 2.59849692, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.45875355, 0.00000000, 0.00000000, -1.26218325, - -0.00000000, -0.00000000, 0.54320846, 0.00000000, 0.00000000, - -0.14990041, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.45875355, 0.00000000, -0.00000000, - -1.26218325, -0.00000000, 0.00000000, 0.54320846, 0.00000000, - -0.00000000, -0.14990041, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.45875355, -0.00000000, - -0.00000000, -1.26218325, 0.00000000, 0.00000000, 0.54320846, - -0.00000000, -0.00000000, -0.14990041, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.26218325, -0.00000000, -0.00000000, 3.59225428, - 0.00000000, 0.00000000, -2.09120752, -0.00000000, -0.00000000, - 0.61063671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.26218325, -0.00000000, 0.00000000, - 3.59225428, 0.00000000, -0.00000000, -2.09120752, -0.00000000, - 0.00000000, 0.61063671, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.26218325, 0.00000000, - 0.00000000, 3.59225428, -0.00000000, -0.00000000, -2.09120752, - 0.00000000, 0.00000000, 0.61063671, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.54320846, 0.00000000, 0.00000000, -2.09120752, - -0.00000000, -0.00000000, 3.63477455, 0.00000000, 0.00000000, - -1.34025133, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.54320846, 0.00000000, -0.00000000, - -2.09120752, -0.00000000, 0.00000000, 3.63477455, 0.00000000, - -0.00000000, -1.34025133, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.54320846, -0.00000000, - -0.00000000, -2.09120752, 0.00000000, 0.00000000, 3.63477455, - -0.00000000, -0.00000000, -1.34025133, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.14990041, -0.00000000, -0.00000000, 0.61063671, - 0.00000000, 0.00000000, -1.34025133, -0.00000000, -0.00000000, - 2.50505703, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.14990041, -0.00000000, 0.00000000, - 0.61063671, 0.00000000, -0.00000000, -1.34025133, -0.00000000, - 0.00000000, 2.50505703, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.14990041, 0.00000000, - 0.00000000, 0.61063671, -0.00000000, -0.00000000, -1.34025133, - 0.00000000, 0.00000000, 2.50505703, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.33661588, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.88687203, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.33661588, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.88687203, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.33661588, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.88687203, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.33661588, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.88687203, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.33661588, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.88687203, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.88687203, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.33661588, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.88687203, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.33661588, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.88687203, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.33661588, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.88687203, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.33661588, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.88687203, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.33661588, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.57142857, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.57142857, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.57142857, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.57142857, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.57142857, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.57142857, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.57142857}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(68): { - tensor_t atom_dm{ - {2.23504170, -0.85286074, 0.46484975, -0.21918573, 0.06720909, - -0.01211333, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.85286074, 3.11446925, -1.91727107, 0.98577159, -0.37864058, - 0.06864877, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.46484975, -1.91727107, 3.99468450, -2.32243964, 0.65857445, - -0.11922314, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.21918573, 0.98577159, -2.32243964, 4.46536285, -2.37562229, - 0.44175305, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06720909, -0.37864058, 0.65857445, -2.37562229, 3.92494073, - -1.42012230, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01211333, 0.06864877, -0.11922314, 0.44175305, -1.42012230, - 2.58026729, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.45917568, 0.00000000, 0.00000000, -1.26343068, - -0.00000000, -0.00000000, 0.54300510, 0.00000000, 0.00000000, - -0.14808150, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.45917568, 0.00000000, -0.00000000, - -1.26343068, -0.00000000, 0.00000000, 0.54300510, 0.00000000, - -0.00000000, -0.14808150, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.45917568, -0.00000000, - -0.00000000, -1.26343068, 0.00000000, 0.00000000, 0.54300510, - -0.00000000, -0.00000000, -0.14808150, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.26343068, -0.00000000, -0.00000000, 3.59667389, - 0.00000000, 0.00000000, -2.09151221, -0.00000000, -0.00000000, - 0.60363540, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.26343068, -0.00000000, 0.00000000, - 3.59667389, 0.00000000, -0.00000000, -2.09151221, -0.00000000, - 0.00000000, 0.60363540, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.26343068, 0.00000000, - 0.00000000, 3.59667389, -0.00000000, -0.00000000, -2.09151221, - 0.00000000, 0.00000000, 0.60363540, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.54300510, 0.00000000, 0.00000000, -2.09151221, - -0.00000000, -0.00000000, 3.62210901, 0.00000000, 0.00000000, - -1.31914947, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.54300510, 0.00000000, -0.00000000, - -2.09151221, -0.00000000, 0.00000000, 3.62210901, 0.00000000, - -0.00000000, -1.31914947, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.54300510, -0.00000000, - -0.00000000, -2.09151221, 0.00000000, 0.00000000, 3.62210901, - -0.00000000, -0.00000000, -1.31914947, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.14808150, -0.00000000, -0.00000000, 0.60363540, - 0.00000000, 0.00000000, -1.31914947, -0.00000000, -0.00000000, - 2.49097311, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.14808150, -0.00000000, 0.00000000, - 0.60363540, 0.00000000, -0.00000000, -1.31914947, -0.00000000, - 0.00000000, 2.49097311, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.14808150, 0.00000000, - 0.00000000, 0.60363540, -0.00000000, -0.00000000, -1.31914947, - 0.00000000, 0.00000000, 2.49097311, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.33834104, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.88946992, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.33834104, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.88946992, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.33834104, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.88946992, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.33834104, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.88946992, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.33834104, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.88946992, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.88946992, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.33834104, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.88946992, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.33834104, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.88946992, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.33834104, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.88946992, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.33834104, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.88946992, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.33834104, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.71428571, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.71428571, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.71428571, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.71428571, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.71428571, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.71428571, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.71428571}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(69): { - tensor_t atom_dm{ - {2.23565460, -0.85583489, 0.46878853, -0.22106159, 0.06747495, - -0.01202994, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.85583489, 3.12868067, -1.93721880, 0.99700023, -0.38288068, - 0.06912766, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.46878853, -1.93721880, 4.01866410, -2.33827255, 0.65828947, - -0.11725623, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.22106159, 0.99700023, -2.33827255, 4.48866152, -2.39078134, - 0.44290091, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06747495, -0.38288068, 0.65828947, -2.39078134, 3.93666898, - -1.41941709, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01202994, 0.06912766, -0.11725623, 0.44290091, -1.41941709, - 2.57851859, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.46018255, 0.00000000, 0.00000000, -1.26706928, - -0.00000000, -0.00000000, 0.54565582, 0.00000000, 0.00000000, - -0.14860107, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.46018255, 0.00000000, -0.00000000, - -1.26706928, -0.00000000, 0.00000000, 0.54565582, 0.00000000, - -0.00000000, -0.14860107, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.46018255, -0.00000000, - -0.00000000, -1.26706928, 0.00000000, 0.00000000, 0.54565582, - -0.00000000, -0.00000000, -0.14860107, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.26706928, -0.00000000, -0.00000000, 3.61224907, - 0.00000000, 0.00000000, -2.10866850, -0.00000000, -0.00000000, - 0.60817991, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.26706928, -0.00000000, 0.00000000, - 3.61224907, 0.00000000, -0.00000000, -2.10866850, -0.00000000, - 0.00000000, 0.60817991, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.26706928, 0.00000000, - 0.00000000, 3.61224907, -0.00000000, -0.00000000, -2.10866850, - 0.00000000, 0.00000000, 0.60817991, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.54565582, 0.00000000, 0.00000000, -2.10866850, - -0.00000000, -0.00000000, 3.63676943, 0.00000000, 0.00000000, - -1.32260643, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.54565582, 0.00000000, -0.00000000, - -2.10866850, -0.00000000, 0.00000000, 3.63676943, 0.00000000, - -0.00000000, -1.32260643, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.54565582, -0.00000000, - -0.00000000, -2.10866850, 0.00000000, 0.00000000, 3.63676943, - -0.00000000, -0.00000000, -1.32260643, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.14860107, -0.00000000, -0.00000000, 0.60817991, - 0.00000000, 0.00000000, -1.32260643, -0.00000000, -0.00000000, - 2.49162754, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.14860107, -0.00000000, 0.00000000, - 0.60817991, 0.00000000, -0.00000000, -1.32260643, -0.00000000, - 0.00000000, 2.49162754, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.14860107, 0.00000000, - 0.00000000, 0.60817991, -0.00000000, -0.00000000, -1.32260643, - 0.00000000, 0.00000000, 2.49162754, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.34157667, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.89433102, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34157667, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.89433102, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.34157667, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.89433102, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.34157667, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.89433102, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.34157667, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.89433102, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.89433102, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.34157667, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.89433102, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.34157667, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.89433102, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.34157667, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.89433102, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.34157667, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.89433102, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.34157667, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.85714286, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.85714286, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.85714286, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.85714286, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.85714286, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.85714286, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.85714286}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(70): { - tensor_t atom_dm{ - {2.23640512, -0.85848839, 0.47338139, -0.22107227, 0.06705154, - -0.01189231, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.85848839, 3.13715622, -1.95017233, 0.98903859, -0.37313747, - 0.06612641, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.47338139, -1.95017233, 4.03715337, -2.34230412, 0.66367501, - -0.11879242, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.22107227, 0.98903859, -2.34230412, 4.43026431, -2.31502057, - 0.41991713, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06705154, -0.37313747, 0.66367501, -2.31502057, 3.83397548, - -1.36342995, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01189231, 0.06612641, -0.11879242, 0.41991713, -1.36342995, - 2.54662478, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.46310258, 0.00000000, 0.00000000, -1.27172204, - -0.00000000, -0.00000000, 0.54685515, 0.00000000, 0.00000000, - -0.14769003, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.46310258, 0.00000000, -0.00000000, - -1.27172204, -0.00000000, 0.00000000, 0.54685515, 0.00000000, - -0.00000000, -0.14769003, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.46310258, -0.00000000, - -0.00000000, -1.27172204, 0.00000000, 0.00000000, 0.54685515, - -0.00000000, -0.00000000, -0.14769003, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.27172204, -0.00000000, -0.00000000, 3.61570994, - 0.00000000, 0.00000000, -2.10706566, -0.00000000, -0.00000000, - 0.60270242, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.27172204, -0.00000000, 0.00000000, - 3.61570994, 0.00000000, -0.00000000, -2.10706566, -0.00000000, - 0.00000000, 0.60270242, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.27172204, 0.00000000, - 0.00000000, 3.61570994, -0.00000000, -0.00000000, -2.10706566, - 0.00000000, 0.00000000, 0.60270242, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.54685515, 0.00000000, 0.00000000, -2.10706566, - -0.00000000, -0.00000000, 3.62774164, 0.00000000, 0.00000000, - -1.31005372, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.54685515, 0.00000000, -0.00000000, - -2.10706566, -0.00000000, 0.00000000, 3.62774164, 0.00000000, - -0.00000000, -1.31005372, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.54685515, -0.00000000, - -0.00000000, -2.10706566, 0.00000000, 0.00000000, 3.62774164, - -0.00000000, -0.00000000, -1.31005372, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.14769003, -0.00000000, -0.00000000, 0.60270242, - 0.00000000, 0.00000000, -1.31005372, -0.00000000, -0.00000000, - 2.48364039, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.14769003, -0.00000000, 0.00000000, - 0.60270242, 0.00000000, -0.00000000, -1.31005372, -0.00000000, - 0.00000000, 2.48364039, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.14769003, 0.00000000, - 0.00000000, 0.60270242, -0.00000000, -0.00000000, -1.31005372, - 0.00000000, 0.00000000, 2.48364039, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.34389495, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.89780489, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34389495, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.89780489, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.34389495, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.89780489, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.34389495, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.89780489, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.34389495, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.89780489, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.89780489, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.34389495, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.89780489, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.34389495, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.89780489, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.34389495, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.89780489, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.34389495, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.89780489, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.34389495, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(71): { - tensor_t atom_dm{ - {2.23674850, -0.85982122, 0.47736043, -0.22456386, 0.06961199, - -0.01382945, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.85982122, 3.14212779, -1.96869016, 0.99799164, -0.37441340, - 0.07205794, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.47736043, -1.96869016, 4.09425037, -2.40590124, 0.71542569, - -0.14629261, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.22456386, 0.99799164, -2.40590124, 4.42429390, -2.29568802, - 0.44969272, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.06961199, -0.37441340, 0.71542569, -2.29568802, 3.91234025, - -1.51697515, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01382945, 0.07205794, -0.14629261, 0.44969272, -1.51697515, - 2.66078760, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.46705452, 0.00000000, 0.00000000, -1.28113403, - -0.00000000, -0.00000000, 0.55501930, 0.00000000, 0.00000000, - -0.15266834, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.46705452, 0.00000000, -0.00000000, - -1.28113403, -0.00000000, 0.00000000, 0.55501930, 0.00000000, - -0.00000000, -0.15266834, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.46705452, -0.00000000, - -0.00000000, -1.28113403, 0.00000000, 0.00000000, 0.55501930, - -0.00000000, -0.00000000, -0.15266834, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.28113403, -0.00000000, -0.00000000, 3.64147918, - 0.00000000, 0.00000000, -2.14084867, -0.00000000, -0.00000000, - 0.62412619, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.28113403, -0.00000000, 0.00000000, - 3.64147918, 0.00000000, -0.00000000, -2.14084867, -0.00000000, - 0.00000000, 0.62412619, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.28113403, 0.00000000, - 0.00000000, 3.64147918, -0.00000000, -0.00000000, -2.14084867, - 0.00000000, 0.00000000, 0.62412619, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.15266834, -0.00000000, 0.00000000, - 0.62412619, 0.00000000, -0.00000000, -1.35262377, -0.00000000, - 0.00000000, 2.50871865, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.15266834, 0.00000000, - 0.00000000, 0.62412619, -0.00000000, -0.00000000, -1.35262377, - 0.00000000, 0.00000000, 2.50871865, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.34423820, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.89894647, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.00692128, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34423820, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.89894647, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00692128, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.34423820, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.89894647, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00692128, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.34423820, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.89894647, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00692128, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.34423820, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.89894647, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.00692128, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.89894647, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.34920122, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.03028842, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.89894647, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.34920122, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.03028842, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.89894647, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.34920122, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.03028842, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.89894647, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.34920122, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.03028842, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.89894647, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.34920122, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.03028842, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00692128, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, -0.03028842, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.21078103, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00692128, - -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.03028842, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.21078103, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00692128, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.03028842, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.21078103, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00692128, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.03028842, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.21078103, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.00692128, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.03028842, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.21078103, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(72): { - tensor_t atom_dm{ - {2.23751717, -0.86282483, 0.48473534, -0.22767986, 0.07388207, - -0.01627688, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.86282483, 3.15244609, -1.99526781, 0.99256792, -0.36188066, - 0.07023802, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.48473534, -1.99526781, 4.16147303, -2.46060565, 0.80387435, - -0.19030037, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.22767986, 0.99256792, -2.46060565, 4.30614302, -2.14737895, - 0.41201836, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.07388207, -0.36188066, 0.80387435, -2.14737895, 3.85106713, - -1.60164155, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01627688, 0.07023802, -0.19030037, 0.41201836, -1.60164155, - 2.75193373, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.47000354, 0.00000000, 0.00000000, -1.28914789, - -0.00000000, -0.00000000, 0.56498960, 0.00000000, 0.00000000, - -0.15984803, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.47000354, 0.00000000, -0.00000000, - -1.28914789, -0.00000000, 0.00000000, 0.56498960, 0.00000000, - -0.00000000, -0.15984803, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.47000354, -0.00000000, - -0.00000000, -1.28914789, 0.00000000, 0.00000000, 0.56498960, - -0.00000000, -0.00000000, -0.15984803, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.28914789, -0.00000000, -0.00000000, 3.66598421, - 0.00000000, 0.00000000, -2.17969349, -0.00000000, -0.00000000, - 0.65391475, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.28914789, -0.00000000, 0.00000000, - 3.66598421, 0.00000000, -0.00000000, -2.17969349, -0.00000000, - 0.00000000, 0.65391475, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.28914789, 0.00000000, - 0.00000000, 3.66598421, -0.00000000, -0.00000000, -2.17969349, - 0.00000000, 0.00000000, 0.65391475, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.56498960, 0.00000000, 0.00000000, -2.17969349, - -0.00000000, -0.00000000, 3.74691727, 0.00000000, 0.00000000, - -1.41912328, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.56498960, 0.00000000, -0.00000000, - -2.17969349, -0.00000000, 0.00000000, 3.74691727, 0.00000000, - -0.00000000, -1.41912328, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.56498960, -0.00000000, - -0.00000000, -2.17969349, 0.00000000, 0.00000000, 3.74691727, - -0.00000000, -0.00000000, -1.41912328, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.15984803, -0.00000000, -0.00000000, 0.65391475, - 0.00000000, 0.00000000, -1.41912328, -0.00000000, -0.00000000, - 2.54987560, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.15984803, -0.00000000, 0.00000000, - 0.65391475, 0.00000000, -0.00000000, -1.41912328, -0.00000000, - 0.00000000, 2.54987560, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.15984803, 0.00000000, - 0.00000000, 0.65391475, -0.00000000, -0.00000000, -1.41912328, - 0.00000000, 0.00000000, 2.54987560, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.35152706, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.91273267, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.01483999, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.35152706, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.91273267, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.01483999, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.35152706, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.91273267, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.01483999, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.35152706, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.91273267, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.01483999, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.35152706, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.91273267, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.01483999, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.91273267, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.37207995, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.09369050, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.91273267, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.37207995, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.09369050, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.91273267, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.37207995, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.09369050, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.91273267, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.37207995, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.09369050, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.91273267, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.37207995, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.09369050, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.01483999, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.09369050, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.42615053, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01483999, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.09369050, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.42615053, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.01483999, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.09369050, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.42615053, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.01483999, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.09369050, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.42615053, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.01483999, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.09369050, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.42615053, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(73): { - tensor_t atom_dm{ - {2.23849634, -0.86547374, 0.48997025, -0.22874793, 0.07836564, - -0.01871302, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.86547374, 3.15759863, -2.00809841, 0.98027908, -0.35478045, - 0.06889903, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.48997025, -2.00809841, 4.20037254, -2.48404938, 0.88459471, - -0.23217683, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.22874793, 0.98027908, -2.48404938, 4.21293530, -2.04771498, - 0.37928694, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.07836564, -0.35478045, 0.88459471, -2.04771498, 3.84471771, - -1.69186742, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01871302, 0.06889903, -0.23217683, 0.37928694, -1.69186742, - 2.84474795, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.47440680, 0.00000000, 0.00000000, -1.30004122, - -0.00000000, -0.00000000, 0.57775161, 0.00000000, 0.00000000, - -0.16851493, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.47440680, 0.00000000, -0.00000000, - -1.30004122, -0.00000000, 0.00000000, 0.57775161, 0.00000000, - -0.00000000, -0.16851493, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.47440680, -0.00000000, - -0.00000000, -1.30004122, 0.00000000, 0.00000000, 0.57775161, - -0.00000000, -0.00000000, -0.16851493, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.30004122, -0.00000000, -0.00000000, 3.69603866, - 0.00000000, 0.00000000, -2.22824819, -0.00000000, -0.00000000, - 0.68998576, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.30004122, -0.00000000, 0.00000000, - 3.69603866, 0.00000000, -0.00000000, -2.22824819, -0.00000000, - 0.00000000, 0.68998576, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.30004122, 0.00000000, - 0.00000000, 3.69603866, -0.00000000, -0.00000000, -2.22824819, - 0.00000000, 0.00000000, 0.68998576, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.57775161, 0.00000000, 0.00000000, -2.22824819, - -0.00000000, -0.00000000, 3.83912256, 0.00000000, 0.00000000, - -1.50744364, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.57775161, 0.00000000, -0.00000000, - -2.22824819, -0.00000000, 0.00000000, 3.83912256, 0.00000000, - -0.00000000, -1.50744364, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.57775161, -0.00000000, - -0.00000000, -2.22824819, 0.00000000, 0.00000000, 3.83912256, - -0.00000000, -0.00000000, -1.50744364, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.16851493, -0.00000000, -0.00000000, 0.68998576, - 0.00000000, 0.00000000, -1.50744364, -0.00000000, -0.00000000, - 2.60626444, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.35895137, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.92789381, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.04166873, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.92789381, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.40130258, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.16981933, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.92789381, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.40130258, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.16981933, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.92789381, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.40130258, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.16981933, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.04166873, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.16981933, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.64618334, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04166873, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.16981933, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.64618334, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.04166873, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.16981933, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.64618334, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.04166873, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.16981933, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.64618334, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.04166873, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.16981933, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.64618334, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(74): { - tensor_t atom_dm{ - {2.23913226, -0.86563131, 0.49370224, -0.22723334, 0.08023026, - -0.02072861, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.86563131, 3.14951708, -2.01193650, 0.94830152, -0.31452221, - 0.05703304, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.49370224, -2.01193650, 4.27539668, -2.49569243, 0.96382517, - -0.28016669, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.22723334, 0.94830152, -2.49569243, 3.94327650, -1.68866751, - 0.25748428, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.08023026, -0.31452221, 0.96382517, -1.68866751, 3.52550446, - -1.60065689, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.02072861, 0.05703304, -0.28016669, 0.25748428, -1.60065689, - 2.82159432, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.47900785, 0.00000000, 0.00000000, -1.31050754, - -0.00000000, -0.00000000, 0.58905409, 0.00000000, 0.00000000, - -0.17668332, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.47900785, 0.00000000, -0.00000000, - -1.31050754, -0.00000000, 0.00000000, 0.58905409, 0.00000000, - -0.00000000, -0.17668332, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.47900785, -0.00000000, - -0.00000000, -1.31050754, 0.00000000, 0.00000000, 0.58905409, - -0.00000000, -0.00000000, -0.17668332, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.31050754, -0.00000000, -0.00000000, 3.72175800, - 0.00000000, 0.00000000, -2.26940615, -0.00000000, -0.00000000, - 0.72292058, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.31050754, -0.00000000, 0.00000000, - 3.72175800, 0.00000000, -0.00000000, -2.26940615, -0.00000000, - 0.00000000, 0.72292058, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.31050754, 0.00000000, - 0.00000000, 3.72175800, -0.00000000, -0.00000000, -2.26940615, - 0.00000000, 0.00000000, 0.72292058, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.58905409, 0.00000000, 0.00000000, -2.26940615, - 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-0.00000000, -2.26940615, 0.00000000, 0.00000000, 3.91815988, - -0.00000000, -0.00000000, -1.58364561, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.17668332, -0.00000000, -0.00000000, 0.72292058, - 0.00000000, 0.00000000, -1.58364561, -0.00000000, -0.00000000, - 2.65590859, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.17668332, -0.00000000, 0.00000000, - 0.72292058, 0.00000000, -0.00000000, -1.58364561, -0.00000000, - 0.00000000, 2.65590859, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.17668332, 0.00000000, - 0.00000000, 0.72292058, -0.00000000, -0.00000000, -1.58364561, - 0.00000000, 0.00000000, 2.65590859, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.36920334, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.94750431, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.07002512, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.94750431, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.43475227, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.24829542, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.94750431, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.43475227, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.24829542, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.94750431, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.43475227, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.24829542, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.07002512, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.24829542, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.86903431, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.07002512, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.24829542, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.86903431, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.07002512, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.24829542, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.86903431, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.07002512, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.24829542, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.86903431, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.07002512, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.24829542, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.86903431, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(75): { - tensor_t atom_dm{ - {2.24002728, -0.86868191, 0.49943062, -0.23313403, 0.08285037, - -0.02135223, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.86868191, 3.16012469, -2.03555819, 0.97186369, -0.32674247, - 0.06099958, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.49943062, -2.03555819, 4.33395165, -2.56751655, 0.99619478, - -0.28659110, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.23313403, 0.97186369, -2.56751655, 4.03630271, -1.76451079, - 0.28739012, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.08285037, -0.32674247, 0.99619478, -1.76451079, 3.55809676, - -1.59468701, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.02135223, 0.06099958, -0.28659110, 0.28739012, -1.59468701, - 2.80663002, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.48097341, 0.00000000, 0.00000000, -1.31743721, - -0.00000000, -0.00000000, 0.59840299, 0.00000000, 0.00000000, - 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-0.00000000, -0.00000000, -0.18266983, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.31743721, -0.00000000, -0.00000000, 3.74856643, - 0.00000000, 0.00000000, -2.31028091, -0.00000000, -0.00000000, - 0.74942413, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.31743721, -0.00000000, 0.00000000, - 3.74856643, 0.00000000, -0.00000000, -2.31028091, -0.00000000, - 0.00000000, 0.74942413, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.31743721, 0.00000000, - 0.00000000, 3.74856643, -0.00000000, -0.00000000, -2.31028091, - 0.00000000, 0.00000000, 0.74942413, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.59840299, 0.00000000, 0.00000000, -2.31028091, - -0.00000000, -0.00000000, 3.98491610, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(76): { - tensor_t atom_dm{ - {2.24056165, -0.87169999, 0.50576704, -0.23570924, 0.08207829, - -0.02042646, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.87169999, 3.17489827, -2.06122208, 0.97823194, -0.32065208, - 0.06594880, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.50576704, -2.06122208, 4.38069233, -2.59304592, 0.98746312, - -0.26451706, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.02042646, 0.06594880, -0.26451706, 0.33185473, -1.23757748, - 2.51433581, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.48621664, 0.00000000, 0.00000000, -1.32796955, - -0.00000000, -0.00000000, 0.60932043, 0.00000000, 0.00000000, - -0.19089442, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(77): { - tensor_t atom_dm{ - {2.24107918, -0.87311627, 0.50735851, -0.24060333, 0.08158823, - -0.01900575, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.87311627, 3.17863608, -2.07027926, 1.00220452, -0.33015856, - 0.07633845, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.50735851, -2.07027926, 4.39947182, -2.64842588, 0.97000510, - -0.22902789, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.24060333, 1.00220452, -2.64842588, 4.13460896, -1.79029828, - 0.43380490, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.08158823, -0.33015856, 0.97000510, -1.79029828, 3.00194198, - -0.88135345, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01900575, 0.07633845, -0.22902789, 0.43380490, -0.88135345, - 2.26152363, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.48816782, 0.00000000, 0.00000000, -1.33584677, - -0.00000000, -0.00000000, 0.61941607, 0.00000000, 0.00000000, - -0.19644666, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.48816782, 0.00000000, -0.00000000, - -1.33584677, -0.00000000, 0.00000000, 0.61941607, 0.00000000, - -0.00000000, -0.19644666, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.48816782, -0.00000000, - -0.00000000, -1.33584677, 0.00000000, 0.00000000, 0.61941607, - -0.00000000, -0.00000000, -0.19644666, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.33584677, -0.00000000, -0.00000000, 3.80165220, - 0.00000000, 0.00000000, -2.39106579, -0.00000000, -0.00000000, - 0.80618815, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.33584677, -0.00000000, 0.00000000, - 3.80165220, 0.00000000, -0.00000000, -2.39106579, -0.00000000, - 0.00000000, 0.80618815, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.33584677, 0.00000000, - 0.00000000, 3.80165220, -0.00000000, -0.00000000, -2.39106579, - 0.00000000, 0.00000000, 0.80618815, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.61941607, 0.00000000, 0.00000000, -2.39106579, - -0.00000000, -0.00000000, 4.12537178, 0.00000000, 0.00000000, - -1.76216426, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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-0.00000000, -0.00000000, -1.01055183, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.17642707, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.01055183, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.56366391, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.53642837, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.01055183, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.56366391, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.53642837, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -1.01055183, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.56366391, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.53642837, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -1.01055183, -0.00000000, 0.00000000, 0.00000000, - 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-0.00000000, -0.00000000, -0.00000000, 1.56026394, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.17642707, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.53642837, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 1.56026394, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.17642707, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.53642837, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 1.56026394, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.17642707, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.53642837, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 1.56026394, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.17642707, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.53642837, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.56026394, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(78): { - tensor_t atom_dm{ - {2.24189387, -0.87649872, 0.51341278, -0.24484416, 0.08240556, - -0.01831817, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.87649872, 3.19285620, -2.09646314, 1.01852951, -0.33067845, - 0.07839808, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.51341278, -2.09646314, 4.45327544, -2.69519802, 0.98219001, - -0.21493567, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.24484416, 1.01852951, -2.69519802, 4.16546601, -1.76845982, - 0.45311802, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.08240556, -0.33067845, 0.98219001, -1.76845982, 2.88311716, - -0.70688493, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01831817, 0.07839808, -0.21493567, 0.45311802, -0.70688493, - 2.17408419, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.49054651, 0.00000000, 0.00000000, -1.34234070, - -0.00000000, -0.00000000, 0.62789862, 0.00000000, 0.00000000, - -0.20237903, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.49054651, 0.00000000, -0.00000000, - -1.34234070, -0.00000000, 0.00000000, 0.62789862, 0.00000000, - -0.00000000, -0.20237903, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.49054651, -0.00000000, - -0.00000000, -1.34234070, 0.00000000, 0.00000000, 0.62789862, - -0.00000000, -0.00000000, -0.20237903, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.34234070, -0.00000000, -0.00000000, 3.82180284, - 0.00000000, 0.00000000, -2.42466069, -0.00000000, -0.00000000, - 0.83099085, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.34234070, -0.00000000, 0.00000000, - 3.82180284, 0.00000000, -0.00000000, -2.42466069, -0.00000000, - 0.00000000, 0.83099085, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.34234070, 0.00000000, - 0.00000000, 3.82180284, -0.00000000, -0.00000000, -2.42466069, - 0.00000000, 0.00000000, 0.83099085, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.62789862, 0.00000000, 0.00000000, -2.42466069, - -0.00000000, -0.00000000, 4.18899850, 0.00000000, 0.00000000, - -1.81917587, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.03655331, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.61743742, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.64641660, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.03655331, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.61743742, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.64641660, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.21735868, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.64641660, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 1.79879513, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.21735868, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.64641660, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 1.79879513, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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{0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(79): { - tensor_t atom_dm{ - {2.24237459, -0.87748743, 0.51286897, -0.24574901, 0.08337707, - -0.01813078, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.87748743, 3.19365579, -2.09308729, 1.02640975, -0.34515335, - 0.07704644, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.51286897, -2.09308729, 4.43016760, -2.69469740, 0.97755597, - -0.21261499, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.24574901, 1.02640975, -2.69469740, 4.23866626, -1.86788559, - 0.44280111, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.08337707, -0.34515335, 0.97755597, -1.86788559, 3.00008807, - -0.78976936, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01813078, 0.07704644, -0.21261499, 0.44280111, -0.78976936, - 2.20874596, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.49337102, 0.00000000, 0.00000000, -1.35143491, - -0.00000000, -0.00000000, 0.63872993, 0.00000000, 0.00000000, - -0.20794772, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.49337102, 0.00000000, -0.00000000, - -1.35143491, -0.00000000, 0.00000000, 0.63872993, 0.00000000, - -0.00000000, -0.20794772, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.49337102, -0.00000000, - -0.00000000, -1.35143491, 0.00000000, 0.00000000, 0.63872993, - -0.00000000, -0.00000000, -0.20794772, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.35143491, -0.00000000, -0.00000000, 3.85432849, - 0.00000000, 0.00000000, -2.46956148, -0.00000000, -0.00000000, - 0.85532794, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.35143491, -0.00000000, 0.00000000, - 3.85432849, 0.00000000, -0.00000000, -2.46956148, -0.00000000, - 0.00000000, 0.85532794, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.35143491, 0.00000000, - 0.00000000, 3.85432849, -0.00000000, -0.00000000, -2.46956148, - 0.00000000, 0.00000000, 0.85532794, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.63872993, 0.00000000, 0.00000000, -2.46956148, - -0.00000000, -0.00000000, 4.25353204, 0.00000000, 0.00000000, - -1.86536700, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.63872993, 0.00000000, -0.00000000, - -2.46956148, -0.00000000, 0.00000000, 4.25353204, 0.00000000, - -0.00000000, -1.86536700, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.63872993, -0.00000000, - -0.00000000, -2.46956148, 0.00000000, 0.00000000, 4.25353204, - -0.00000000, -0.00000000, -1.86536700, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.20794772, -0.00000000, -0.00000000, 0.85532794, - 0.00000000, 0.00000000, -1.86536700, -0.00000000, -0.00000000, - 2.83966705, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.20794772, -0.00000000, 0.00000000, - 0.85532794, 0.00000000, -0.00000000, -1.86536700, -0.00000000, - 0.00000000, 2.83966705, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(80): { - tensor_t atom_dm{ - {2.24300446, -0.88010139, 0.51956702, -0.25128994, 0.08564058, - -0.01842106, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.88010139, 3.20436127, -2.11919750, 1.04547843, -0.34773557, - 0.07584438, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.51956702, -2.11919750, 4.50073860, -2.76289334, 1.01602053, - -0.21975212, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.25128994, 1.04547843, -2.76289334, 4.28101659, -1.87666085, - 0.43308544, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.08564058, -0.34773557, 1.01602053, -1.87666085, 2.99897832, - -0.78648268, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.01842106, 0.07584438, -0.21975212, 0.43308544, -0.78648268, - 2.20739933, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.87527044, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.35964406, -0.00000000, 0.00000000, - 3.87010252, 0.00000000, -0.00000000, -2.49601890, -0.00000000, - 0.00000000, 0.87527044, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.35964406, 0.00000000, - 0.00000000, 3.87010252, -0.00000000, -0.00000000, -2.49601890, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.43486649, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -1.08844159, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.30371334, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.43486649, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -1.08844159, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.30371334, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.08844159, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.73078963, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.87611207, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.08844159, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.73078963, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.87611207, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -1.08844159, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.73078963, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.87611207, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -1.08844159, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.73078963, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.87611207, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -1.08844159, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.73078963, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.87611207, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.30371334, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.87611207, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 2.28211481, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30371334, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.87611207, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.28211481, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.30371334, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.87611207, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.28211481, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.30371334, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.87611207, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.28211481, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.30371334, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.87611207, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.28211481, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(81): { - tensor_t atom_dm{ - {2.24414705, -0.88288046, 0.52414765, -0.25841276, 0.09111445, - -0.02167299, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.88288046, 3.21010881, -2.13850667, 1.07424210, -0.36834931, - 0.08483901, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.52414765, -2.13850667, 4.56448456, -2.84902457, 1.08681749, - -0.26470205, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.25841276, 1.07424210, -2.84902457, 4.38997761, -1.98993378, - 0.47705385, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.09111445, -0.36834931, 1.08681749, -1.98993378, 3.18191855, - -0.99347855, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.02167299, 0.08483901, -0.26470205, 0.47705385, -0.99347855, - 2.31704498, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.50162783, 0.00000000, 0.00000000, -1.37094348, - -0.00000000, -0.00000000, 0.66165126, 0.00000000, 0.00000000, - -0.22322668, -0.00000000, -0.00000000, 0.00303293, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.50162783, 0.00000000, -0.00000000, - -1.37094348, -0.00000000, 0.00000000, 0.66165126, 0.00000000, - -0.00000000, -0.22322668, -0.00000000, 0.00000000, 0.00303293, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.50162783, -0.00000000, - -0.00000000, -1.37094348, 0.00000000, 0.00000000, 0.66165126, - -0.00000000, -0.00000000, -0.22322668, 0.00000000, 0.00000000, - 0.00303293, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.37094348, -0.00000000, -0.00000000, 3.90401747, - 0.00000000, 0.00000000, -2.55124043, -0.00000000, -0.00000000, - 0.91942122, 0.00000000, 0.00000000, -0.02536736, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.37094348, -0.00000000, 0.00000000, - 3.90401747, 0.00000000, -0.00000000, -2.55124043, -0.00000000, - 0.00000000, 0.91942122, 0.00000000, -0.00000000, -0.02536736, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.37094348, 0.00000000, - 0.00000000, 3.90401747, -0.00000000, -0.00000000, -2.55124043, - 0.00000000, 0.00000000, 0.91942122, -0.00000000, -0.00000000, - -0.02536736, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.66165126, 0.00000000, 0.00000000, -2.55124043, - -0.00000000, -0.00000000, 4.41323994, 0.00000000, 0.00000000, - -2.01808075, -0.00000000, -0.00000000, 0.06581475, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.66165126, 0.00000000, -0.00000000, - -2.55124043, -0.00000000, 0.00000000, 4.41323994, 0.00000000, - -0.00000000, -2.01808075, -0.00000000, 0.00000000, 0.06581475, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.66165126, -0.00000000, - -0.00000000, -2.55124043, 0.00000000, 0.00000000, 4.41323994, - -0.00000000, -0.00000000, -2.01808075, 0.00000000, 0.00000000, - 0.06581475, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, -0.00000000, -0.00000000, -0.93318521, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 2.31479410, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.32416454, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.93318521, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31479410, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(82): { - tensor_t atom_dm{ - {2.24437587, -0.88411195, 0.52646648, -0.26267807, 0.09518910, - -0.02446570, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.88411195, 3.21596772, -2.14804549, 1.09449992, -0.39019665, - 0.09937619, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.52646648, -2.14804549, 4.57664886, -2.89359081, 1.12989875, - -0.29508019, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.26267807, 1.09449992, -2.89359081, 4.52264969, -2.14692762, - 0.57649671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.09518910, -0.39019665, 1.12989875, -2.14692762, 3.33701705, - -1.10474978, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.02446570, 0.09937619, -0.29508019, 0.57649671, -1.10474978, - 2.37154502, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(83): { - tensor_t atom_dm{ - {2.24499698, -0.88678628, 0.53218247, -0.27007623, 0.10020358, - -0.02688442, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.88678628, 3.22756590, -2.17362867, 1.12622693, -0.41215844, - 0.11116149, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(84): { - tensor_t atom_dm{ - {2.24555166, -0.88967002, 0.53849863, -0.27624022, 0.10331969, - -0.02859842, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.88967002, 3.24137478, -2.20109315, 1.15433699, -0.42827149, - 0.12138425, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.53849863, -2.20109315, 4.69445336, -3.05259229, 1.22839106, - -0.34164847, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.27624022, 1.15433699, -3.05259229, 4.77647759, -2.36900139, - 0.71928986, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.10331969, -0.42827149, 1.22839106, -2.36900139, 3.52011239, - -1.22362052, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.02859842, 0.12138425, -0.34164847, 0.71928986, -1.22362052, - 2.42883635, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.51134132, 0.00000000, 0.00000000, -1.40160664, - -0.00000000, -0.00000000, 0.70770923, 0.00000000, 0.00000000, - -0.26761103, -0.00000000, -0.00000000, 0.04111652, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.51134132, 0.00000000, -0.00000000, - -1.40160664, -0.00000000, 0.00000000, 0.70770923, 0.00000000, - -0.00000000, -0.26761103, -0.00000000, 0.00000000, 0.04111652, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.51134132, -0.00000000, - -0.00000000, -1.40160664, 0.00000000, 0.00000000, 0.70770923, - -0.00000000, -0.00000000, -0.26761103, 0.00000000, 0.00000000, - 0.04111652, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.40160664, -0.00000000, -0.00000000, 4.01565241, - 0.00000000, 0.00000000, -2.75152242, -0.00000000, -0.00000000, - 1.11167637, 0.00000000, 0.00000000, -0.18061695, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.40160664, -0.00000000, 0.00000000, - 4.01565241, 0.00000000, -0.00000000, -2.75152242, -0.00000000, - 0.00000000, 1.11167637, 0.00000000, -0.00000000, -0.18061695, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.40160664, 0.00000000, - 0.00000000, 4.01565241, -0.00000000, -0.00000000, -2.75152242, - 0.00000000, 0.00000000, 1.11167637, -0.00000000, -0.00000000, - -0.18061695, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.70770923, 0.00000000, 0.00000000, -2.75152242, - -0.00000000, -0.00000000, 4.81097862, 0.00000000, 0.00000000, - -2.45793178, -0.00000000, -0.00000000, 0.42608090, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.70770923, 0.00000000, -0.00000000, - -2.75152242, -0.00000000, 0.00000000, 4.81097862, 0.00000000, - -0.00000000, -2.45793178, -0.00000000, 0.00000000, 0.42608090, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.70770923, -0.00000000, - -0.00000000, -2.75152242, 0.00000000, 0.00000000, 4.81097862, - -0.00000000, -0.00000000, -2.45793178, 0.00000000, 0.00000000, - 0.42608090, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.26761103, -0.00000000, -0.00000000, 1.11167637, - 0.00000000, 0.00000000, -2.45793178, -0.00000000, -0.00000000, - 3.49688145, 0.00000000, 0.00000000, -0.79024814, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.26761103, -0.00000000, 0.00000000, - 1.11167637, 0.00000000, -0.00000000, -2.45793178, -0.00000000, - 0.00000000, 3.49688145, 0.00000000, -0.00000000, -0.79024814, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.26761103, 0.00000000, - 0.00000000, 1.11167637, -0.00000000, -0.00000000, -2.45793178, - 0.00000000, 0.00000000, 3.49688145, -0.00000000, -0.00000000, - -0.79024814, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.04111652, 0.00000000, 0.00000000, -0.18061695, - -0.00000000, -0.00000000, 0.42608090, 0.00000000, 0.00000000, - -0.79024814, -0.00000000, -0.00000000, 1.59329456, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.04111652, 0.00000000, -0.00000000, - -0.18061695, -0.00000000, 0.00000000, 0.42608090, 0.00000000, - -0.00000000, -0.79024814, -0.00000000, 0.00000000, 1.59329456, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.04111652, -0.00000000, - -0.00000000, -0.18061695, 0.00000000, 0.00000000, 0.42608090, - -0.00000000, -0.00000000, -0.79024814, 0.00000000, 0.00000000, - 1.59329456, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - 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0.00000000, -1.10325099, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.17653614, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 2.91868087, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.10325099, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.17653614, -0.00000000, - 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{0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(85): { - tensor_t atom_dm{ - {2.24625924, -0.89217597, 0.54383781, -0.28446493, 0.10912683, - -0.03153942, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.89217597, 3.25065384, -2.22478523, 1.19041636, -0.45507273, - 0.13343936, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.54383781, -2.22478523, 4.75667431, -3.14915052, 1.29923333, - -0.37897805, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.28446493, 1.19041636, -3.14915052, 4.94289952, -2.53751622, - 0.79639469, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.10912683, -0.45507273, 1.29923333, -2.53751622, 3.72623845, - -1.38463113, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.03153942, 0.13343936, -0.37897805, 0.79639469, -1.38463113, - 2.52120303, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, -0.00000000, -1.14740545, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 2.44710022, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.39891482, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.14740545, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 2.44710022, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(86): { - tensor_t atom_dm{ - {2.24681289, -0.89443475, 0.54519355, -0.28029882, 0.10963866, - -0.03170106, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.89443475, 3.25949576, -2.22708398, 1.17016331, -0.45225809, - 0.13342240, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.54519355, -2.22708398, 4.73129961, -3.09657864, 1.30254676, - -0.37922548, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.28029882, 1.17016331, -3.09657864, 4.85351410, -2.48527758, - 0.78645325, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.10963866, -0.45225809, 1.30254676, -2.48527758, 3.67326452, - -1.35403769, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.03170106, 0.13342240, -0.37922548, 0.78645325, -1.35403769, - 2.50449228, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.52518526, 0.00000000, 0.00000000, -1.32358810, - -0.00000000, -0.00000000, 0.69007994, 0.00000000, 0.00000000, - 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-0.00000000, -1.32358810, 0.00000000, 0.00000000, 0.69007994, - -0.00000000, -0.00000000, -0.29187687, 0.00000000, 0.00000000, - 0.07665082, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.32358810, -0.00000000, -0.00000000, 3.35028851, - 0.00000000, 0.00000000, -1.93942669, -0.00000000, -0.00000000, - 0.78474864, 0.00000000, 0.00000000, -0.20301961, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.32358810, -0.00000000, 0.00000000, - 3.35028851, 0.00000000, -0.00000000, -1.93942669, -0.00000000, - 0.00000000, 0.78474864, 0.00000000, -0.00000000, -0.20301961, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.32358810, 0.00000000, - 0.00000000, 3.35028851, -0.00000000, -0.00000000, -1.93942669, - 0.00000000, 0.00000000, 0.78474864, -0.00000000, -0.00000000, - -0.20301961, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.49348425, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -1.21680819, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.42019491, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.21680819, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, 3.01542277, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.21550907, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.21680819, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 3.01542277, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.21550907, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.21680819, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 3.01542277, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.21550907, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.21680819, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.01542277, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.21550907, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -1.21680819, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 3.01542277, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -1.21550907, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.42019491, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, -1.21550907, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, 2.49243635, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.42019491, 0.00000000, 0.00000000, - 0.00000000, -0.00000000, -1.21550907, -0.00000000, -0.00000000, - -0.00000000, 0.00000000, 2.49243635, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.42019491, 0.00000000, - 0.00000000, -0.00000000, -0.00000000, -1.21550907, -0.00000000, - -0.00000000, 0.00000000, 0.00000000, 2.49243635, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42019491, - 0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.21550907, - -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.49243635, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.42019491, -0.00000000, -0.00000000, -0.00000000, -0.00000000, - -1.21550907, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.49243635, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - default: { - throw std::out_of_range("Atomic Density not available for Z"); - } - } -} - -} // namespace chemcache diff --git a/experimental/src/chemcache/atomic_densities/sto-3g.cpp b/experimental/src/chemcache/atomic_densities/sto-3g.cpp deleted file mode 100644 index 36f98a0a..00000000 --- a/experimental/src/chemcache/atomic_densities/sto-3g.cpp +++ /dev/null @@ -1,4651 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -/* - * This file is autogenerated by: generate_densities.py - * - * NOTE: Any modifications made in this file will be lost next time - * generate_densities.py is run. - */ - -#include "atomic_densities.hpp" -#include - -namespace chemcache { - -using atomic_basis_pt = simde::AtomicBasisSetFromZ; -using atomic_den_pt = simde::AtomDenFromZ; -using atomic_den_t = simde::type::el_density; -using tensor_t = simde::type::tensor; -using atomic_bs_t = simde::type::atomic_basis_set; -using ao_bs_t = simde::type::ao_basis_set; -using aos_t = simde::type::ao_space; - -static constexpr auto module_desc = R"( -sto-3g atomic densities ---------------------------------- - -This module returns precomputed atomic densities in this basis set. -This module was autogenerated. -)"; - -MODULE_CTOR(sto_dash_3g_atom_dm) { - description(module_desc); - satisfies_property_type(); - add_submodule("AO Basis"); -} - -MODULE_RUN(sto_dash_3g_atom_dm) { - const auto& [Z] = atomic_den_pt::unwrap_inputs(inputs); - auto& ao_mod = submods.at("AO Basis"); - auto atom_bs = ao_mod.run_as(Z); - // convert atomic_basis_set -> ao_basis_set -> ao_space - ao_bs_t ao_bs; - ao_bs.add_center(atom_bs); - aos_t aos(ao_bs); - auto rv = results(); - - switch(Z) { - case(1): { - tensor_t atom_dm{1.00000000}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(2): { - tensor_t atom_dm{2.00000000}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(3): { - tensor_t atom_dm{ - {2.04424940, -0.22218068, 0.00000000, 0.00000000, 0.00000000}, - {-0.22218068, 1.06290241, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(4): { - tensor_t atom_dm{ - {2.14442535, -0.55651540, 0.00000000, 0.00000000, 0.00000000}, - {-0.55651540, 2.14442535, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(5): { - tensor_t atom_dm{ - {2.15642132, -0.58078419, 0.00000000, 0.00000000, 0.00000000}, - {-0.58078419, 2.15642132, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.33333333, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.33333333, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33333333}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(6): { - tensor_t atom_dm{ - {2.13147782, -0.52937893, 0.00000000, 0.00000000, 0.00000000}, - {-0.52937893, 2.13147782, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.66666667, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.66666667, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.66666667}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(7): { - tensor_t atom_dm{ - {2.11694592, -0.49756224, 0.00000000, 0.00000000, 0.00000000}, - {-0.49756224, 2.11694592, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(8): { - tensor_t atom_dm{ - {2.11870860, -0.50150667, 0.00000000, 0.00000000, 0.00000000}, - {-0.50150667, 2.11870860, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.33333333, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.33333333, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.33333333}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(9): { - tensor_t atom_dm{ - {2.12007958, -0.50455749, 0.00000000, 0.00000000, 0.00000000}, - {-0.50455749, 2.12007958, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.66666667, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.66666667, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.66666667}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(10): { - tensor_t atom_dm{ - {2.12526963, -0.51597649, 0.00000000, 0.00000000, 0.00000000}, - {-0.51597649, 2.12526963, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(11): { - tensor_t atom_dm{ - {2.17655721, -0.64651924, 0.00000000, 0.00000000, 0.00000000, - 0.11209697, 0.00000000, 0.00000000, 0.00000000}, - {-0.64651924, 2.37842151, 0.00000000, 0.00000000, 0.00000000, - -0.53141517, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.59852869, 0.00000000, 0.00000000, - 0.00000000, 0.35117518, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.59852869, 0.00000000, - 0.00000000, 0.00000000, 0.35117518, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.59852869, - 0.00000000, 0.00000000, 0.00000000, 0.35117518}, - {0.11209697, -0.53141517, 0.00000000, 0.00000000, 0.00000000, - 1.27788348, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.35117518, 0.00000000, 0.00000000, - 0.00000000, 0.07714845, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.35117518, 0.00000000, - 0.00000000, 0.00000000, 0.07714845, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.35117518, - 0.00000000, 0.00000000, 0.00000000, 0.07714845}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(12): { - tensor_t atom_dm{ - {2.20235011, -0.71327385, 0.00000000, 0.00000000, 0.00000000, - 0.21565998, 0.00000000, 0.00000000, 0.00000000}, - {-0.71327385, 2.52187253, 0.00000000, 0.00000000, 0.00000000, - -0.88613748, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.76034693, 0.00000000, 0.00000000, - 0.00000000, 0.26850109, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.76034693, 0.00000000, - 0.00000000, 0.00000000, 0.26850109, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.76034693, - 0.00000000, 0.00000000, 0.00000000, 0.26850109}, - {0.21565998, -0.88613748, 0.00000000, 0.00000000, 0.00000000, - 2.31198295, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.26850109, 0.00000000, 0.00000000, - 0.00000000, 0.04095376, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.26850109, 0.00000000, - 0.00000000, 0.00000000, 0.04095376, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.26850109, - 0.00000000, 0.00000000, 0.00000000, 0.04095376}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(13): { - tensor_t atom_dm{ - {2.21518153, -0.72105890, 0.00000000, 0.00000000, 0.00000000, - 0.17765448, 0.00000000, 0.00000000, 0.00000000}, - {-0.72105890, 2.42119273, 0.00000000, 0.00000000, 0.00000000, - -0.69637357, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.91298725, 0.00000000, 0.00000000, - 0.00000000, 0.05575495, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.91298725, 0.00000000, - 0.00000000, 0.00000000, 0.05575495, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.91298725, - 0.00000000, 0.00000000, 0.00000000, 0.05575495}, - {0.17765448, -0.69637357, 0.00000000, 0.00000000, 0.00000000, - 2.20073007, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.05575495, 0.00000000, 0.00000000, - 0.00000000, 0.38619369, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.05575495, 0.00000000, - 0.00000000, 0.00000000, 0.38619369, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.05575495, - 0.00000000, 0.00000000, 0.00000000, 0.38619369}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(14): { - tensor_t atom_dm{ - {2.23075361, -0.74117490, 0.00000000, 0.00000000, 0.00000000, - 0.15812382, 0.00000000, 0.00000000, 0.00000000}, - {-0.74117490, 2.38444931, 0.00000000, 0.00000000, 0.00000000, - -0.59611799, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.98975856, 0.00000000, 0.00000000, - 0.00000000, -0.09223768, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.98975856, 0.00000000, - 0.00000000, -0.00000000, -0.09223768, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98975856, - 0.00000000, -0.00000000, -0.00000000, -0.09223768}, - {0.15812382, -0.59611799, 0.00000000, 0.00000000, 0.00000000, - 2.14940000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.09223768, -0.00000000, -0.00000000, - 0.00000000, 0.72644270, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.09223768, -0.00000000, - 0.00000000, 0.00000000, 0.72644270, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.09223768, - 0.00000000, 0.00000000, 0.00000000, 0.72644270}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(15): { - tensor_t atom_dm{ - {2.24915541, -0.77208347, 0.00000000, 0.00000000, 0.00000000, - 0.16024315, 0.00000000, 0.00000000, 0.00000000}, - {-0.77208347, 2.39627111, 0.00000000, 0.00000000, 0.00000000, - -0.58386231, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.03665756, 0.00000000, 0.00000000, - 0.00000000, -0.21865873, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.03665756, 0.00000000, - 0.00000000, -0.00000000, -0.21865873, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.03665756, - 0.00000000, -0.00000000, -0.00000000, -0.21865873}, - {0.16024315, -0.58386231, 0.00000000, 0.00000000, 0.00000000, - 2.14264923, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.21865873, -0.00000000, -0.00000000, - 0.00000000, 1.07810471, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.21865873, -0.00000000, - 0.00000000, 0.00000000, 1.07810471, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.21865873, - 0.00000000, 0.00000000, 0.00000000, 1.07810471}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(16): { - tensor_t atom_dm{ - {2.26601244, -0.79971200, 0.00000000, 0.00000000, 0.00000000, - 0.16211699, 0.00000000, 0.00000000, 0.00000000}, - {-0.79971200, 2.40784748, 0.00000000, 0.00000000, 0.00000000, - -0.57394585, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.07418978, 0.00000000, 0.00000000, - 0.00000000, -0.33172407, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.07418978, 0.00000000, - 0.00000000, -0.00000000, -0.33172407, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07418978, - 0.00000000, -0.00000000, -0.00000000, -0.33172407}, - {0.16211699, -0.57394585, 0.00000000, 0.00000000, 0.00000000, - 2.13721465, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.33172407, -0.00000000, -0.00000000, - 0.00000000, 1.42988822, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.33172407, -0.00000000, - 0.00000000, 0.00000000, 1.42988822, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.33172407, - 0.00000000, 0.00000000, 0.00000000, 1.42988822}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(17): { - tensor_t atom_dm{ - {2.27846455, -0.81566933, 0.00000000, 0.00000000, 0.00000000, - 0.14797638, 0.00000000, 0.00000000, 0.00000000}, - {-0.81566933, 2.39225803, 0.00000000, 0.00000000, 0.00000000, - -0.51184572, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.08844778, 0.00000000, 0.00000000, - 0.00000000, -0.39625620, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.08844778, 0.00000000, - 0.00000000, -0.00000000, -0.39625620, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.08844778, - 0.00000000, -0.00000000, -0.00000000, -0.39625620}, - {0.14797638, -0.51184572, 0.00000000, 0.00000000, 0.00000000, - 2.10986634, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.39625620, -0.00000000, -0.00000000, - 0.00000000, 1.76254581, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.39625620, -0.00000000, - 0.00000000, 0.00000000, 1.76254581, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.39625620, - 0.00000000, 0.00000000, 0.00000000, 1.76254581}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(18): { - tensor_t atom_dm{ - {2.29450954, -0.84439346, 0.00000000, 0.00000000, 0.00000000, - 0.16247279, 0.00000000, 0.00000000, 0.00000000}, - {-0.84439346, 2.42446138, 0.00000000, 0.00000000, 0.00000000, - -0.55006745, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.12900247, 0.00000000, 0.00000000, - 0.00000000, -0.52406734, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.12900247, 0.00000000, - 0.00000000, -0.00000000, -0.52406734, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.12900247, - 0.00000000, -0.00000000, -0.00000000, -0.52406734}, - {0.16247279, -0.55006745, 0.00000000, 0.00000000, 0.00000000, - 2.12522405, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.52406734, -0.00000000, -0.00000000, - 0.00000000, 2.12900247, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.52406734, -0.00000000, - 0.00000000, 0.00000000, 2.12900247, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.52406734, - 0.00000000, 0.00000000, 0.00000000, 2.12900247}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(19): { - tensor_t atom_dm{ - {2.30763427, -0.87782560, 0.00000000, 0.00000000, 0.00000000, - 0.21716173, 0.00000000, 0.00000000, 0.00000000, -0.03569747, - 0.00000000, 0.00000000, 0.00000000}, - {-0.87782560, 2.51088386, 0.00000000, 0.00000000, 0.00000000, - -0.73748260, 0.00000000, 0.00000000, 0.00000000, 0.13624944, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.14211493, 0.00000000, 0.00000000, - 0.00000000, -0.49951735, -0.00000000, -0.00000000, 0.00000000, - -0.14352878, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.14211493, 0.00000000, - 0.00000000, -0.00000000, -0.49951735, -0.00000000, 0.00000000, - -0.00000000, -0.14352878, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.14211493, - 0.00000000, -0.00000000, -0.00000000, -0.49951735, 0.00000000, - -0.00000000, -0.00000000, -0.14352878}, - {0.21716173, -0.73748260, 0.00000000, 0.00000000, 0.00000000, - 2.44913579, 0.00000000, 0.00000000, 0.00000000, -0.57863599, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.49951735, -0.00000000, -0.00000000, - 0.00000000, 1.77181605, 0.00000000, 0.00000000, 0.00000000, - 0.35155883, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.49951735, -0.00000000, - 0.00000000, 0.00000000, 1.77181605, 0.00000000, 0.00000000, - 0.00000000, 0.35155883, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.49951735, - 0.00000000, 0.00000000, 0.00000000, 1.77181605, 0.00000000, - 0.00000000, 0.00000000, 0.35155883}, - {-0.03569747, 0.13624944, 0.00000000, 0.00000000, 0.00000000, - -0.57863599, 0.00000000, 0.00000000, 0.00000000, 1.25785075, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.14352878, -0.00000000, -0.00000000, - 0.00000000, 0.35155883, 0.00000000, 0.00000000, 0.00000000, - 0.07074108, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.14352878, -0.00000000, - 0.00000000, 0.00000000, 0.35155883, 0.00000000, 0.00000000, - 0.00000000, 0.07074108, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.14352878, - 0.00000000, 0.00000000, 0.00000000, 0.35155883, 0.00000000, - 0.00000000, 0.00000000, 0.07074108}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(20): { - tensor_t atom_dm{ - {2.32399263, -0.90980396, 0.00000000, 0.00000000, 0.00000000, - 0.24361276, 0.00000000, 0.00000000, 0.00000000, -0.07190682, - 0.00000000, 0.00000000, 0.00000000}, - {-0.90980396, 2.56150380, 0.00000000, 0.00000000, 0.00000000, - -0.80863439, 0.00000000, 0.00000000, 0.00000000, 0.24552879, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.18142498, 0.00000000, 0.00000000, - 0.00000000, -0.60064606, -0.00000000, -0.00000000, 0.00000000, - -0.09878304, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.18142498, 0.00000000, - 0.00000000, -0.00000000, -0.60064606, -0.00000000, 0.00000000, - -0.00000000, -0.09878304, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.18142498, - 0.00000000, -0.00000000, -0.00000000, -0.60064606, 0.00000000, - -0.00000000, -0.00000000, -0.09878304}, - {0.24361276, -0.80863439, 0.00000000, 0.00000000, 0.00000000, - 2.50519889, 0.00000000, 0.00000000, 0.00000000, -0.82613103, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.60064606, -0.00000000, -0.00000000, - 0.00000000, 1.99586954, 0.00000000, 0.00000000, 0.00000000, - 0.23826140, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.60064606, -0.00000000, - 0.00000000, 0.00000000, 1.99586954, 0.00000000, 0.00000000, - 0.00000000, 0.23826140, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.60064606, - 0.00000000, 0.00000000, 0.00000000, 1.99586954, 0.00000000, - 0.00000000, 0.00000000, 0.23826140}, - {-0.07190682, 0.24552879, 0.00000000, 0.00000000, 0.00000000, - -0.82613103, 0.00000000, 0.00000000, 0.00000000, 2.27262489, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.09878304, -0.00000000, -0.00000000, - 0.00000000, 0.23826140, 0.00000000, 0.00000000, 0.00000000, - 0.02880952, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.09878304, -0.00000000, - 0.00000000, 0.00000000, 0.23826140, 0.00000000, 0.00000000, - 0.00000000, 0.02880952, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.09878304, - 0.00000000, 0.00000000, 0.00000000, 0.23826140, 0.00000000, - 0.00000000, 0.00000000, 0.02880952}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(21): { - tensor_t atom_dm{ - {2.33630380, -0.93215378, 0.00000000, 0.00000000, 0.00000000, - 0.26034519, 0.00000000, 0.00000000, 0.00000000, -0.09102977, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.93215378, 2.59224224, 0.00000000, 0.00000000, 0.00000000, - -0.86691506, 0.00000000, 0.00000000, 0.00000000, 0.31284529, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.19006203, 0.00000000, 0.00000000, - 0.00000000, -0.62511849, -0.00000000, -0.00000000, 0.00000000, - -0.06783759, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.19006203, 0.00000000, - 0.00000000, -0.00000000, -0.62511849, -0.00000000, 0.00000000, - -0.00000000, -0.06783759, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19006203, - 0.00000000, -0.00000000, -0.00000000, -0.62511849, 0.00000000, - -0.00000000, -0.00000000, -0.06783759, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.26034519, -0.86691506, 0.00000000, 0.00000000, 0.00000000, - 2.67598493, 0.00000000, 0.00000000, 0.00000000, -1.06304788, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.62511849, -0.00000000, -0.00000000, - 0.00000000, 2.06581974, 0.00000000, 0.00000000, 0.00000000, - 0.14528028, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.62511849, -0.00000000, - 0.00000000, 0.00000000, 2.06581974, 0.00000000, 0.00000000, - 0.00000000, 0.14528028, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.62511849, - 0.00000000, 0.00000000, 0.00000000, 2.06581974, 0.00000000, - 0.00000000, 0.00000000, 0.14528028, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.09102977, 0.31284529, 0.00000000, 0.00000000, 0.00000000, - -1.06304788, 0.00000000, 0.00000000, 0.00000000, 2.42273163, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.06783759, -0.00000000, -0.00000000, - 0.00000000, 0.14528028, 0.00000000, 0.00000000, 0.00000000, - 0.01050184, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.06783759, -0.00000000, - 0.00000000, 0.00000000, 0.14528028, 0.00000000, 0.00000000, - 0.00000000, 0.01050184, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06783759, - 0.00000000, 0.00000000, 0.00000000, 0.14528028, 0.00000000, - 0.00000000, 0.00000000, 0.01050184, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.20000000, 0.00000000, - 0.00000000, -0.10000000, 0.00000000, -0.10000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.60000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.60000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.10000000, 0.00000000, - 0.00000000, 0.20000000, 0.00000000, -0.10000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.60000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.10000000, 0.00000000, - 0.00000000, -0.10000000, 0.00000000, 0.20000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(22): { - tensor_t atom_dm{ - {2.34820254, -0.95296460, 0.00000000, 0.00000000, 0.00000000, - 0.27043420, 0.00000000, 0.00000000, 0.00000000, -0.09284257, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.95296460, 2.61712950, 0.00000000, 0.00000000, 0.00000000, - -0.88938867, 0.00000000, 0.00000000, 0.00000000, 0.31520829, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.20134071, 0.00000000, 0.00000000, - 0.00000000, -0.64646106, -0.00000000, -0.00000000, 0.00000000, - -0.06372950, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.20134071, 0.00000000, - 0.00000000, -0.00000000, -0.64646106, -0.00000000, 0.00000000, - -0.00000000, -0.06372950, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.20134071, - 0.00000000, -0.00000000, -0.00000000, -0.64646106, 0.00000000, - -0.00000000, -0.00000000, -0.06372950, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.27043420, -0.88938867, 0.00000000, 0.00000000, 0.00000000, - 2.67373859, 0.00000000, 0.00000000, 0.00000000, -1.04423364, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.64646106, -0.00000000, -0.00000000, - 0.00000000, 2.08414616, 0.00000000, 0.00000000, 0.00000000, - 0.13904655, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.64646106, -0.00000000, - 0.00000000, 0.00000000, 2.08414616, 0.00000000, 0.00000000, - 0.00000000, 0.13904655, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.64646106, - 0.00000000, 0.00000000, 0.00000000, 2.08414616, 0.00000000, - 0.00000000, 0.00000000, 0.13904655, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.09284257, 0.31520829, 0.00000000, 0.00000000, 0.00000000, - -1.04423364, 0.00000000, 0.00000000, 0.00000000, 2.40827287, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.06372950, -0.00000000, -0.00000000, - 0.00000000, 0.13904655, 0.00000000, 0.00000000, 0.00000000, - 0.00948877, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.06372950, -0.00000000, - 0.00000000, 0.00000000, 0.13904655, 0.00000000, 0.00000000, - 0.00000000, 0.00948877, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06372950, - 0.00000000, 0.00000000, 0.00000000, 0.13904655, 0.00000000, - 0.00000000, 0.00000000, 0.00948877, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.40000000, 0.00000000, - 0.00000000, -0.20000000, 0.00000000, -0.20000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.20000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.20000000, 0.00000000, - 0.00000000, 0.40000000, 0.00000000, -0.20000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.20000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.20000000, 0.00000000, - 0.00000000, -0.20000000, 0.00000000, 0.40000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(23): { - tensor_t atom_dm{ - {2.35806311, -0.96888770, 0.00000000, 0.00000000, 0.00000000, - 0.27068013, 0.00000000, 0.00000000, 0.00000000, -0.08235832, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.96888770, 2.63089423, 0.00000000, 0.00000000, 0.00000000, - -0.87969963, 0.00000000, 0.00000000, 0.00000000, 0.27617529, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.21101841, 0.00000000, 0.00000000, - 0.00000000, -0.66316122, -0.00000000, -0.00000000, 0.00000000, - -0.06723348, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.21101841, 0.00000000, - 0.00000000, -0.00000000, -0.66316122, -0.00000000, 0.00000000, - -0.00000000, -0.06723348, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21101841, - 0.00000000, -0.00000000, -0.00000000, -0.66316122, 0.00000000, - -0.00000000, -0.00000000, -0.06723348, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.27068013, -0.87969963, 0.00000000, 0.00000000, 0.00000000, - 2.57062260, 0.00000000, 0.00000000, 0.00000000, -0.88391549, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.66316122, -0.00000000, -0.00000000, - 0.00000000, 2.09011321, 0.00000000, 0.00000000, 0.00000000, - 0.15708867, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.66316122, -0.00000000, - 0.00000000, 0.00000000, 2.09011321, 0.00000000, 0.00000000, - 0.00000000, 0.15708867, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.66316122, - 0.00000000, 0.00000000, 0.00000000, 2.09011321, 0.00000000, - 0.00000000, 0.00000000, 0.15708867, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.08235832, 0.27617529, 0.00000000, 0.00000000, 0.00000000, - -0.88391549, 0.00000000, 0.00000000, 0.00000000, 2.30423420, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.06723348, -0.00000000, -0.00000000, - 0.00000000, 0.15708867, 0.00000000, 0.00000000, 0.00000000, - 0.01195765, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.06723348, -0.00000000, - 0.00000000, 0.00000000, 0.15708867, 0.00000000, 0.00000000, - 0.00000000, 0.01195765, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06723348, - 0.00000000, 0.00000000, 0.00000000, 0.15708867, 0.00000000, - 0.00000000, 0.00000000, 0.01195765, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.60000000, 0.00000000, - 0.00000000, -0.30000000, 0.00000000, -0.30000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.80000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.80000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.30000000, 0.00000000, - 0.00000000, 0.60000000, 0.00000000, -0.30000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.80000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.30000000, 0.00000000, - 0.00000000, -0.30000000, 0.00000000, 0.60000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(24): { - tensor_t atom_dm{ - {2.36740965, -0.98416772, 0.00000000, 0.00000000, 0.00000000, - 0.27457771, 0.00000000, 0.00000000, 0.00000000, -0.07886361, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.98416772, 2.64565253, 0.00000000, 0.00000000, 0.00000000, - -0.88348772, 0.00000000, 0.00000000, 0.00000000, 0.26178555, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.21631542, 0.00000000, 0.00000000, - 0.00000000, -0.67059239, -0.00000000, -0.00000000, 0.00000000, - -0.07330785, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.21631542, 0.00000000, - 0.00000000, -0.00000000, -0.67059239, -0.00000000, 0.00000000, - -0.00000000, -0.07330785, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21631542, - 0.00000000, -0.00000000, -0.00000000, -0.67059239, 0.00000000, - -0.00000000, -0.00000000, -0.07330785, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.27457771, -0.88348772, 0.00000000, 0.00000000, 0.00000000, - 2.53654521, 0.00000000, 0.00000000, 0.00000000, -0.82122220, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.67059239, -0.00000000, -0.00000000, - 0.00000000, 2.08404066, 0.00000000, 0.00000000, 0.00000000, - 0.17756154, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.67059239, -0.00000000, - 0.00000000, 0.00000000, 2.08404066, 0.00000000, 0.00000000, - 0.00000000, 0.17756154, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.67059239, - 0.00000000, 0.00000000, 0.00000000, 2.08404066, 0.00000000, - 0.00000000, 0.00000000, 0.17756154, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.07886361, 0.26178555, 0.00000000, 0.00000000, 0.00000000, - -0.82122220, 0.00000000, 0.00000000, 0.00000000, 2.26612761, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.07330785, -0.00000000, -0.00000000, - 0.00000000, 0.17756154, 0.00000000, 0.00000000, 0.00000000, - 0.01525910, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.07330785, -0.00000000, - 0.00000000, 0.00000000, 0.17756154, 0.00000000, 0.00000000, - 0.00000000, 0.01525910, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.07330785, - 0.00000000, 0.00000000, 0.00000000, 0.17756154, 0.00000000, - 0.00000000, 0.00000000, 0.01525910, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.80000000, 0.00000000, - 0.00000000, -0.40000000, 0.00000000, -0.40000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 2.40000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.40000000, 0.00000000, - 0.00000000, 0.80000000, 0.00000000, -0.40000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.40000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.40000000, 0.00000000, - 0.00000000, -0.40000000, 0.00000000, 0.80000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(25): { - tensor_t atom_dm{ - {2.37479374, -0.99505976, 0.00000000, 0.00000000, 0.00000000, - 0.27015669, 0.00000000, 0.00000000, 0.00000000, -0.06140530, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.99505976, 2.65114274, 0.00000000, 0.00000000, 0.00000000, - -0.86114885, 0.00000000, 0.00000000, 0.00000000, 0.20173642, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.22652114, 0.00000000, 0.00000000, - 0.00000000, -0.69232142, -0.00000000, -0.00000000, 0.00000000, - -0.07032207, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.22652114, 0.00000000, - 0.00000000, -0.00000000, -0.69232142, -0.00000000, 0.00000000, - -0.00000000, -0.07032207, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22652114, - 0.00000000, -0.00000000, -0.00000000, -0.69232142, 0.00000000, - -0.00000000, -0.00000000, -0.07032207, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.27015669, -0.86114885, 0.00000000, 0.00000000, 0.00000000, - 2.42027018, 0.00000000, 0.00000000, 0.00000000, -0.61147908, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.69232142, -0.00000000, -0.00000000, - 0.00000000, 2.11889165, 0.00000000, 0.00000000, 0.00000000, - 0.17675744, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.69232142, -0.00000000, - 0.00000000, 0.00000000, 2.11889165, 0.00000000, 0.00000000, - 0.00000000, 0.17675744, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.69232142, - 0.00000000, 0.00000000, 0.00000000, 2.11889165, 0.00000000, - 0.00000000, 0.00000000, 0.17675744, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.06140530, 0.20173642, 0.00000000, 0.00000000, 0.00000000, - -0.61147908, 0.00000000, 0.00000000, 0.00000000, 2.15459684, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.07032207, -0.00000000, -0.00000000, - 0.00000000, 0.17675744, 0.00000000, 0.00000000, 0.00000000, - 0.01482404, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.07032207, -0.00000000, - 0.00000000, 0.00000000, 0.17675744, 0.00000000, 0.00000000, - 0.00000000, 0.01482404, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.07032207, - 0.00000000, 0.00000000, 0.00000000, 0.17675744, 0.00000000, - 0.00000000, 0.00000000, 0.01482404, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000, - 0.00000000, -0.50000000, 0.00000000, -0.50000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 3.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.50000000, 0.00000000, - 0.00000000, 1.00000000, 0.00000000, -0.50000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 3.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.50000000, 0.00000000, - 0.00000000, -0.50000000, 0.00000000, 1.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(26): { - tensor_t atom_dm{ - {2.38250227, -1.00671668, 0.00000000, 0.00000000, 0.00000000, - 0.26893426, 0.00000000, 0.00000000, 0.00000000, -0.04718500, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.00671668, 2.65892486, 0.00000000, 0.00000000, 0.00000000, - -0.84977819, 0.00000000, 0.00000000, 0.00000000, 0.15357492, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.23570656, 0.00000000, 0.00000000, - 0.00000000, -0.71276946, -0.00000000, -0.00000000, 0.00000000, - -0.06339849, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.23570656, 0.00000000, - 0.00000000, -0.00000000, -0.71276946, -0.00000000, 0.00000000, - -0.00000000, -0.06339849, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23570656, - 0.00000000, -0.00000000, -0.00000000, -0.71276946, 0.00000000, - -0.00000000, -0.00000000, -0.06339849, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.26893426, -0.84977819, 0.00000000, 0.00000000, 0.00000000, - 2.35106550, 0.00000000, 0.00000000, 0.00000000, -0.45220193, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.71276946, -0.00000000, -0.00000000, - 0.00000000, 2.15706994, 0.00000000, 0.00000000, 0.00000000, - 0.16214223, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.71276946, -0.00000000, - 0.00000000, 0.00000000, 2.15706994, 0.00000000, 0.00000000, - 0.00000000, 0.16214223, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.71276946, - 0.00000000, 0.00000000, 0.00000000, 2.15706994, 0.00000000, - 0.00000000, 0.00000000, 0.16214223, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.04718500, 0.15357492, 0.00000000, 0.00000000, 0.00000000, - -0.45220193, 0.00000000, 0.00000000, 0.00000000, 2.08701783, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.06339849, -0.00000000, -0.00000000, - 0.00000000, 0.16214223, 0.00000000, 0.00000000, 0.00000000, - 0.01223610, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.06339849, -0.00000000, - 0.00000000, 0.00000000, 0.16214223, 0.00000000, 0.00000000, - 0.00000000, 0.01223610, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06339849, - 0.00000000, 0.00000000, 0.00000000, 0.16214223, 0.00000000, - 0.00000000, 0.00000000, 0.01223610, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.20000000, 0.00000000, - 0.00000000, -0.60000000, 0.00000000, -0.60000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.60000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 3.60000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.60000000, 0.00000000, - 0.00000000, 1.20000000, 0.00000000, -0.60000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 3.60000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.60000000, 0.00000000, - 0.00000000, -0.60000000, 0.00000000, 1.20000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(27): { - tensor_t atom_dm{ - {2.39032243, -1.02009156, 0.00000000, 0.00000000, 0.00000000, - 0.27458516, 0.00000000, 0.00000000, 0.00000000, -0.04247731, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.02009156, 2.67564997, 0.00000000, 0.00000000, 0.00000000, - -0.86173340, 0.00000000, 0.00000000, 0.00000000, 0.13731910, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.24476821, 0.00000000, 0.00000000, - 0.00000000, -0.72818054, -0.00000000, -0.00000000, 0.00000000, - -0.06693321, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.24476821, 0.00000000, - 0.00000000, -0.00000000, -0.72818054, -0.00000000, 0.00000000, - -0.00000000, -0.06693321, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24476821, - 0.00000000, -0.00000000, -0.00000000, -0.72818054, 0.00000000, - -0.00000000, -0.00000000, -0.06693321, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.27458516, -0.86173340, 0.00000000, 0.00000000, 0.00000000, - 2.33852984, 0.00000000, 0.00000000, 0.00000000, -0.39467439, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.72818054, -0.00000000, -0.00000000, - 0.00000000, 2.16761521, 0.00000000, 0.00000000, 0.00000000, - 0.17332506, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.72818054, -0.00000000, - 0.00000000, 0.00000000, 2.16761521, 0.00000000, 0.00000000, - 0.00000000, 0.17332506, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.72818054, - 0.00000000, 0.00000000, 0.00000000, 2.16761521, 0.00000000, - 0.00000000, 0.00000000, 0.17332506, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.04247731, 0.13731910, 0.00000000, 0.00000000, 0.00000000, - -0.39467439, 0.00000000, 0.00000000, 0.00000000, 2.06663749, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.06693321, -0.00000000, -0.00000000, - 0.00000000, 0.17332506, 0.00000000, 0.00000000, 0.00000000, - 0.01389718, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.06693321, -0.00000000, - 0.00000000, 0.00000000, 0.17332506, 0.00000000, 0.00000000, - 0.00000000, 0.01389718, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06693321, - 0.00000000, 0.00000000, 0.00000000, 0.17332506, 0.00000000, - 0.00000000, 0.00000000, 0.01389718, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.40000000, 0.00000000, - 0.00000000, -0.70000000, 0.00000000, -0.70000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 4.20000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 4.20000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.70000000, 0.00000000, - 0.00000000, 1.40000000, 0.00000000, -0.70000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 4.20000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.70000000, 0.00000000, - 0.00000000, -0.70000000, 0.00000000, 1.40000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(28): { - tensor_t atom_dm{ - {2.39680892, -1.02974513, 0.00000000, 0.00000000, 0.00000000, - 0.27630598, 0.00000000, 0.00000000, 0.00000000, -0.04159335, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.02974513, 2.68198442, 0.00000000, 0.00000000, 0.00000000, - -0.86136921, 0.00000000, 0.00000000, 0.00000000, 0.13356145, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.24465089, 0.00000000, 0.00000000, - 0.00000000, -0.72828572, -0.00000000, -0.00000000, 0.00000000, - -0.06660696, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.24465089, 0.00000000, - 0.00000000, -0.00000000, -0.72828572, -0.00000000, 0.00000000, - -0.00000000, -0.06660696, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24465089, - 0.00000000, -0.00000000, -0.00000000, -0.72828572, 0.00000000, - -0.00000000, -0.00000000, -0.06660696, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.27630598, -0.86136921, 0.00000000, 0.00000000, 0.00000000, - 2.33422915, 0.00000000, 0.00000000, 0.00000000, -0.38280246, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.72828572, -0.00000000, -0.00000000, - 0.00000000, 2.16921055, 0.00000000, 0.00000000, 0.00000000, - 0.17311247, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.72828572, -0.00000000, - 0.00000000, 0.00000000, 2.16921055, 0.00000000, 0.00000000, - 0.00000000, 0.17311247, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.72828572, - 0.00000000, 0.00000000, 0.00000000, 2.16921055, 0.00000000, - 0.00000000, 0.00000000, 0.17311247, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.04159335, 0.13356145, 0.00000000, 0.00000000, 0.00000000, - -0.38280246, 0.00000000, 0.00000000, 0.00000000, 2.06280310, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.06660696, -0.00000000, -0.00000000, - 0.00000000, 0.17311247, 0.00000000, 0.00000000, 0.00000000, - 0.01385114, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.06660696, -0.00000000, - 0.00000000, 0.00000000, 0.17311247, 0.00000000, 0.00000000, - 0.00000000, 0.01385114, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06660696, - 0.00000000, 0.00000000, 0.00000000, 0.17311247, 0.00000000, - 0.00000000, 0.00000000, 0.01385114, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.60000000, 0.00000000, - 0.00000000, -0.80000000, 0.00000000, -0.80000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 4.80000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 4.80000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.80000000, 0.00000000, - 0.00000000, 1.60000000, 0.00000000, -0.80000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 4.80000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.80000000, 0.00000000, - 0.00000000, -0.80000000, 0.00000000, 1.60000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(29): { - tensor_t atom_dm{ - {2.40409972, -1.04138024, 0.00000000, 0.00000000, 0.00000000, - 0.27988474, 0.00000000, 0.00000000, 0.00000000, -0.03760797, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.04138024, 2.69360940, 0.00000000, 0.00000000, 0.00000000, - -0.86673817, 0.00000000, 0.00000000, 0.00000000, 0.11997018, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.25000680, 0.00000000, 0.00000000, - 0.00000000, -0.73846048, -0.00000000, -0.00000000, 0.00000000, - -0.06526006, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.25000680, 0.00000000, - 0.00000000, -0.00000000, -0.73846048, -0.00000000, 0.00000000, - -0.00000000, -0.06526006, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25000680, - 0.00000000, -0.00000000, -0.00000000, -0.73846048, 0.00000000, - -0.00000000, -0.00000000, -0.06526006, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.27988474, -0.86673817, 0.00000000, 0.00000000, 0.00000000, - 2.32439258, 0.00000000, 0.00000000, 0.00000000, -0.33865017, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.73846048, -0.00000000, -0.00000000, - 0.00000000, 2.18221685, 0.00000000, 0.00000000, 0.00000000, - 0.17011748, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.73846048, -0.00000000, - 0.00000000, 0.00000000, 2.18221685, 0.00000000, 0.00000000, - 0.00000000, 0.17011748, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.73846048, - 0.00000000, 0.00000000, 0.00000000, 2.18221685, 0.00000000, - 0.00000000, 0.00000000, 0.17011748, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.03760797, 0.11997018, 0.00000000, 0.00000000, 0.00000000, - -0.33865017, 0.00000000, 0.00000000, 0.00000000, 2.04935633, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.06526006, -0.00000000, -0.00000000, - 0.00000000, 0.17011748, 0.00000000, 0.00000000, 0.00000000, - 0.01329131, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.06526006, -0.00000000, - 0.00000000, 0.00000000, 0.17011748, 0.00000000, 0.00000000, - 0.00000000, 0.01329131, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06526006, - 0.00000000, 0.00000000, 0.00000000, 0.17011748, 0.00000000, - 0.00000000, 0.00000000, 0.01329131, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 1.80000000, 0.00000000, - 0.00000000, -0.90000000, 0.00000000, -0.90000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.40000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 5.40000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.90000000, 0.00000000, - 0.00000000, 1.80000000, 0.00000000, -0.90000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 5.40000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.90000000, 0.00000000, - 0.00000000, -0.90000000, 0.00000000, 1.80000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(30): { - tensor_t atom_dm{ - {2.41111513, -1.05346042, 0.00000000, 0.00000000, 0.00000000, - 0.28942724, 0.00000000, 0.00000000, 0.00000000, -0.05329194, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.05346042, 2.70978440, 0.00000000, 0.00000000, 0.00000000, - -0.89179486, 0.00000000, 0.00000000, 0.00000000, 0.16921681, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.24491227, 0.00000000, 0.00000000, - 0.00000000, -0.72057098, -0.00000000, -0.00000000, 0.00000000, - -0.08769335, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.24491227, 0.00000000, - 0.00000000, -0.00000000, -0.72057098, -0.00000000, 0.00000000, - -0.00000000, -0.08769335, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24491227, - 0.00000000, -0.00000000, -0.00000000, -0.72057098, 0.00000000, - -0.00000000, -0.00000000, -0.08769335, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.28942724, -0.89179486, 0.00000000, 0.00000000, 0.00000000, - 2.38277492, 0.00000000, 0.00000000, 0.00000000, -0.48379910, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.72057098, -0.00000000, -0.00000000, - 0.00000000, 2.12190507, 0.00000000, 0.00000000, 0.00000000, - 0.22771108, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.72057098, -0.00000000, - 0.00000000, 0.00000000, 2.12190507, 0.00000000, 0.00000000, - 0.00000000, 0.22771108, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.72057098, - 0.00000000, 0.00000000, 0.00000000, 2.12190507, 0.00000000, - 0.00000000, 0.00000000, 0.22771108, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.05329194, 0.16921681, 0.00000000, 0.00000000, 0.00000000, - -0.48379910, 0.00000000, 0.00000000, 0.00000000, 2.09829009, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.08769335, -0.00000000, -0.00000000, - 0.00000000, 0.22771108, 0.00000000, 0.00000000, 0.00000000, - 0.02449041, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.08769335, -0.00000000, - 0.00000000, 0.00000000, 0.22771108, 0.00000000, 0.00000000, - 0.00000000, 0.02449041, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.08769335, - 0.00000000, 0.00000000, 0.00000000, 0.22771108, 0.00000000, - 0.00000000, 0.00000000, 0.02449041, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(31): { - tensor_t atom_dm{ - {2.41243724, -1.04984011, 0.00000000, 0.00000000, 0.00000000, - 0.27332369, 0.00000000, 0.00000000, 0.00000000, -0.04313534, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.04984011, 2.68161190, 0.00000000, 0.00000000, 0.00000000, - -0.83683963, 0.00000000, 0.00000000, 0.00000000, 0.13598169, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.23458044, 0.00000000, 0.00000000, - 0.00000000, -0.71919134, -0.00000000, -0.00000000, 0.00000000, - -0.01782883, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.23458044, 0.00000000, - 0.00000000, -0.00000000, -0.71919134, -0.00000000, 0.00000000, - -0.00000000, -0.01782883, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23458044, - 0.00000000, -0.00000000, -0.00000000, -0.71919134, 0.00000000, - -0.00000000, -0.00000000, -0.01782883, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.27332369, -0.83683963, 0.00000000, 0.00000000, 0.00000000, - 2.32432169, 0.00000000, 0.00000000, 0.00000000, -0.39936890, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.71919134, -0.00000000, -0.00000000, - 0.00000000, 2.20616897, 0.00000000, 0.00000000, 0.00000000, - 0.02702662, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.71919134, -0.00000000, - 0.00000000, 0.00000000, 2.20616897, 0.00000000, 0.00000000, - 0.00000000, 0.02702662, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.71919134, - 0.00000000, 0.00000000, 0.00000000, 2.20616897, 0.00000000, - 0.00000000, 0.00000000, 0.02702662, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.04313534, 0.13598169, 0.00000000, 0.00000000, 0.00000000, - -0.39936890, 0.00000000, 0.00000000, 0.00000000, 2.06864609, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.01782883, -0.00000000, -0.00000000, - 0.00000000, 0.02702662, 0.00000000, 0.00000000, 0.00000000, - 0.35234129, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.01782883, -0.00000000, - 0.00000000, 0.00000000, 0.02702662, 0.00000000, 0.00000000, - 0.00000000, 0.35234129, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01782883, - 0.00000000, 0.00000000, 0.00000000, 0.02702662, 0.00000000, - 0.00000000, 0.00000000, 0.35234129, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(32): { - tensor_t atom_dm{ - {2.42151724, -1.06859405, 0.00000000, 0.00000000, 0.00000000, - 0.29164552, 0.00000000, 0.00000000, 0.00000000, -0.05112744, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.06859405, 2.71940980, 0.00000000, 0.00000000, 0.00000000, - -0.88956962, 0.00000000, 0.00000000, 0.00000000, 0.16068320, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.25876242, 0.00000000, 0.00000000, - 0.00000000, -0.76395864, -0.00000000, -0.00000000, 0.00000000, - 0.01586004, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.25876242, 0.00000000, - 0.00000000, -0.00000000, -0.76395864, -0.00000000, 0.00000000, - 0.00000000, 0.01586004, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25876242, - 0.00000000, -0.00000000, -0.00000000, -0.76395864, 0.00000000, - 0.00000000, 0.00000000, 0.01586004, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.29164552, -0.88956962, 0.00000000, 0.00000000, 0.00000000, - 2.37127301, 0.00000000, 0.00000000, 0.00000000, -0.45711762, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.76395864, -0.00000000, -0.00000000, - 0.00000000, 2.25720011, 0.00000000, 0.00000000, 0.00000000, - -0.08505426, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.76395864, -0.00000000, - 0.00000000, 0.00000000, 2.25720011, 0.00000000, 0.00000000, - -0.00000000, -0.08505426, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76395864, - 0.00000000, 0.00000000, 0.00000000, 2.25720011, 0.00000000, - -0.00000000, -0.00000000, -0.08505426, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.05112744, 0.16068320, 0.00000000, 0.00000000, 0.00000000, - -0.45711762, 0.00000000, 0.00000000, 0.00000000, 2.08816916, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.01586004, 0.00000000, 0.00000000, - 0.00000000, -0.08505426, -0.00000000, -0.00000000, 0.00000000, - 0.70490623, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.01586004, 0.00000000, - 0.00000000, -0.00000000, -0.08505426, -0.00000000, 0.00000000, - 0.00000000, 0.70490623, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01586004, - 0.00000000, -0.00000000, -0.00000000, -0.08505426, 0.00000000, - 0.00000000, 0.00000000, 0.70490623, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(33): { - tensor_t atom_dm{ - {2.42886651, -1.08454914, 0.00000000, 0.00000000, 0.00000000, - 0.30733051, 0.00000000, 0.00000000, 0.00000000, -0.05390965, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.08454914, 2.75415542, 0.00000000, 0.00000000, 0.00000000, - -0.93525946, 0.00000000, 0.00000000, 0.00000000, 0.16913922, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.28439440, 0.00000000, 0.00000000, - 0.00000000, -0.81066127, -0.00000000, -0.00000000, 0.00000000, - 0.05170213, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.28439440, 0.00000000, - 0.00000000, -0.00000000, -0.81066127, -0.00000000, 0.00000000, - 0.00000000, 0.05170213, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28439440, - 0.00000000, -0.00000000, -0.00000000, -0.81066127, 0.00000000, - 0.00000000, 0.00000000, 0.05170213, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.30733051, -0.93525946, 0.00000000, 0.00000000, 0.00000000, - 2.39908018, 0.00000000, 0.00000000, 0.00000000, -0.46475640, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.81066127, -0.00000000, -0.00000000, - 0.00000000, 2.31275540, 0.00000000, 0.00000000, 0.00000000, - -0.19434013, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.81066127, -0.00000000, - 0.00000000, 0.00000000, 2.31275540, 0.00000000, 0.00000000, - -0.00000000, -0.19434013, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.81066127, - 0.00000000, 0.00000000, 0.00000000, 2.31275540, 0.00000000, - -0.00000000, -0.00000000, -0.19434013, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.05390965, 0.16913922, 0.00000000, 0.00000000, 0.00000000, - -0.46475640, 0.00000000, 0.00000000, 0.00000000, 2.09009486, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.05170213, 0.00000000, 0.00000000, - 0.00000000, -0.19434013, -0.00000000, -0.00000000, 0.00000000, - 1.05465976, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.05170213, 0.00000000, - 0.00000000, -0.00000000, -0.19434013, -0.00000000, 0.00000000, - 0.00000000, 1.05465976, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.05170213, - 0.00000000, -0.00000000, -0.00000000, -0.19434013, 0.00000000, - 0.00000000, 0.00000000, 1.05465976, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(34): { - tensor_t atom_dm{ - {2.43551730, -1.09950375, 0.00000000, 0.00000000, 0.00000000, - 0.32220172, 0.00000000, 0.00000000, 0.00000000, -0.05534751, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.09950375, 2.78835329, 0.00000000, 0.00000000, 0.00000000, - -0.97901318, 0.00000000, 0.00000000, 0.00000000, 0.17348136, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.31061579, 0.00000000, 0.00000000, - 0.00000000, -0.85678951, -0.00000000, -0.00000000, 0.00000000, - 0.08708737, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.31061579, 0.00000000, - 0.00000000, -0.00000000, -0.85678951, -0.00000000, 0.00000000, - 0.00000000, 0.08708737, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31061579, - 0.00000000, -0.00000000, -0.00000000, -0.85678951, 0.00000000, - 0.00000000, 0.00000000, 0.08708737, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.32220172, -0.97901318, 0.00000000, 0.00000000, 0.00000000, - 2.42267906, 0.00000000, 0.00000000, 0.00000000, -0.46097907, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.85678951, -0.00000000, -0.00000000, - 0.00000000, 2.36553322, 0.00000000, 0.00000000, 0.00000000, - -0.29582122, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.85678951, -0.00000000, - 0.00000000, 0.00000000, 2.36553322, 0.00000000, 0.00000000, - -0.00000000, -0.29582122, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.85678951, - 0.00000000, 0.00000000, 0.00000000, 2.36553322, 0.00000000, - -0.00000000, -0.00000000, -0.29582122, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.05534751, 0.17348136, 0.00000000, 0.00000000, 0.00000000, - -0.46097907, 0.00000000, 0.00000000, 0.00000000, 2.08778231, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.08708737, 0.00000000, 0.00000000, - 0.00000000, -0.29582122, -0.00000000, -0.00000000, 0.00000000, - 1.40238472, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.08708737, 0.00000000, - 0.00000000, -0.00000000, -0.29582122, -0.00000000, 0.00000000, - 0.00000000, 1.40238472, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.08708737, - 0.00000000, -0.00000000, -0.00000000, -0.29582122, 0.00000000, - 0.00000000, 0.00000000, 1.40238472, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(35): { - tensor_t atom_dm{ - {2.44257842, -1.11517073, 0.00000000, 0.00000000, 0.00000000, - 0.33797617, 0.00000000, 0.00000000, 0.00000000, -0.06044691, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.11517073, 2.82361203, 0.00000000, 0.00000000, 0.00000000, - -1.02526571, 0.00000000, 0.00000000, 0.00000000, 0.18928749, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.33675947, 0.00000000, 0.00000000, - 0.00000000, -0.90334891, -0.00000000, -0.00000000, 0.00000000, - 0.13011161, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.33675947, 0.00000000, - 0.00000000, -0.00000000, -0.90334891, -0.00000000, 0.00000000, - 0.00000000, 0.13011161, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.33675947, - 0.00000000, -0.00000000, -0.00000000, -0.90334891, 0.00000000, - 0.00000000, 0.00000000, 0.13011161, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.33797617, -1.02526571, 0.00000000, 0.00000000, 0.00000000, - 2.45952575, 0.00000000, 0.00000000, 0.00000000, -0.49021329, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.90334891, -0.00000000, -0.00000000, - 0.00000000, 2.42606043, 0.00000000, 0.00000000, 0.00000000, - -0.41899002, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.90334891, -0.00000000, - 0.00000000, 0.00000000, 2.42606043, 0.00000000, 0.00000000, - -0.00000000, -0.41899002, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.90334891, - 0.00000000, 0.00000000, 0.00000000, 2.42606043, 0.00000000, - -0.00000000, -0.00000000, -0.41899002, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.06044691, 0.18928749, 0.00000000, 0.00000000, 0.00000000, - -0.49021329, 0.00000000, 0.00000000, 0.00000000, 2.09780042, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.13011161, 0.00000000, 0.00000000, - 0.00000000, -0.41899002, -0.00000000, -0.00000000, 0.00000000, - 1.76048779, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.13011161, 0.00000000, - 0.00000000, -0.00000000, -0.41899002, -0.00000000, 0.00000000, - 0.00000000, 1.76048779, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13011161, - 0.00000000, -0.00000000, -0.00000000, -0.41899002, 0.00000000, - 0.00000000, 0.00000000, 1.76048779, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(36): { - tensor_t atom_dm{ - {2.44983245, -1.13108736, 0.00000000, 0.00000000, 0.00000000, - 0.35348532, 0.00000000, 0.00000000, 0.00000000, -0.06546712, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.13108736, 2.85894973, 0.00000000, 0.00000000, 0.00000000, - -1.07044634, 0.00000000, 0.00000000, 0.00000000, 0.20479591, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.36341279, 0.00000000, 0.00000000, - 0.00000000, -0.95076831, -0.00000000, -0.00000000, 0.00000000, - 0.17722357, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.36341279, 0.00000000, - 0.00000000, -0.00000000, -0.95076831, -0.00000000, 0.00000000, - 0.00000000, 0.17722357, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.36341279, - 0.00000000, -0.00000000, -0.00000000, -0.95076831, 0.00000000, - 0.00000000, 0.00000000, 0.17722357, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.35348532, -1.07044634, 0.00000000, 0.00000000, 0.00000000, - 2.49611230, 0.00000000, 0.00000000, 0.00000000, -0.51808722, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.95076831, -0.00000000, -0.00000000, - 0.00000000, 2.49106552, 0.00000000, 0.00000000, 0.00000000, - -0.54979196, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.95076831, -0.00000000, - 0.00000000, 0.00000000, 2.49106552, 0.00000000, 0.00000000, - -0.00000000, -0.54979196, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.95076831, - 0.00000000, 0.00000000, 0.00000000, 2.49106552, 0.00000000, - -0.00000000, -0.00000000, -0.54979196, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.06546712, 0.20479591, 0.00000000, 0.00000000, 0.00000000, - -0.51808722, 0.00000000, 0.00000000, 0.00000000, 2.10765921, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.17722357, 0.00000000, 0.00000000, - 0.00000000, -0.54979196, -0.00000000, -0.00000000, 0.00000000, - 2.12187390, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.17722357, 0.00000000, - 0.00000000, -0.00000000, -0.54979196, -0.00000000, 0.00000000, - 0.00000000, 2.12187390, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.17722357, - 0.00000000, -0.00000000, -0.00000000, -0.54979196, 0.00000000, - 0.00000000, 0.00000000, 2.12187390, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 6.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, - 0.00000000, 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, - 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(37): { - tensor_t atom_dm{ - {2.45850038, -1.15188175, 0.00000000, 0.00000000, 0.00000000, - 0.38354391, 0.00000000, 0.00000000, 0.00000000, -0.10322846, - 0.00000000, 0.00000000, 0.00000000, 0.02032031, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-1.15188175, 2.91069873, 0.00000000, 0.00000000, 0.00000000, - -1.16239682, 0.00000000, 0.00000000, 0.00000000, 0.32622221, - 0.00000000, 0.00000000, 0.00000000, -0.06747266, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.38283167, 0.00000000, 0.00000000, - 0.00000000, -0.97855971, -0.00000000, -0.00000000, 0.00000000, - 0.13310029, 0.00000000, 0.00000000, 0.00000000, 0.09341928, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.38283167, 0.00000000, - 0.00000000, -0.00000000, -0.97855971, -0.00000000, 0.00000000, - 0.00000000, 0.13310029, 0.00000000, 0.00000000, 0.00000000, - 0.09341928, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.38283167, - 0.00000000, -0.00000000, -0.00000000, -0.97855971, 0.00000000, - 0.00000000, 0.00000000, 0.13310029, 0.00000000, 0.00000000, - 0.00000000, 0.09341928, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.38354391, -1.16239682, 0.00000000, 0.00000000, 0.00000000, - 2.66761616, 0.00000000, 0.00000000, 0.00000000, -0.86312083, - 0.00000000, 0.00000000, 0.00000000, 0.23289820, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.97855971, -0.00000000, -0.00000000, - 0.00000000, 2.50698666, 0.00000000, 0.00000000, 0.00000000, - -0.42822590, -0.00000000, -0.00000000, 0.00000000, -0.26040437, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.97855971, -0.00000000, - 0.00000000, 0.00000000, 2.50698666, 0.00000000, 0.00000000, - -0.00000000, -0.42822590, -0.00000000, 0.00000000, -0.00000000, - -0.26040437, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.97855971, - 0.00000000, 0.00000000, 0.00000000, 2.50698666, 0.00000000, - -0.00000000, -0.00000000, -0.42822590, 0.00000000, -0.00000000, - -0.00000000, -0.26040437, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.10322846, 0.32622221, 0.00000000, 0.00000000, 0.00000000, - -0.86312083, 0.00000000, 0.00000000, 0.00000000, 2.72086003, - 0.00000000, 0.00000000, 0.00000000, -0.90142797, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.13310029, 0.00000000, 0.00000000, - 0.00000000, -0.42822590, -0.00000000, -0.00000000, 0.00000000, - 1.37568774, 0.00000000, 0.00000000, 0.00000000, 0.50718730, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.13310029, 0.00000000, - 0.00000000, -0.00000000, -0.42822590, -0.00000000, 0.00000000, - 0.00000000, 1.37568774, 0.00000000, 0.00000000, 0.00000000, - 0.50718730, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13310029, - 0.00000000, -0.00000000, -0.00000000, -0.42822590, 0.00000000, - 0.00000000, 0.00000000, 1.37568774, 0.00000000, 0.00000000, - 0.00000000, 0.50718730, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.02032031, -0.06747266, 0.00000000, 0.00000000, 0.00000000, - 0.23289820, 0.00000000, 0.00000000, 0.00000000, -0.90142797, - 0.00000000, 0.00000000, 0.00000000, 1.55316291, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.09341928, 0.00000000, 0.00000000, - 0.00000000, -0.26040437, -0.00000000, -0.00000000, 0.00000000, - 0.50718730, 0.00000000, 0.00000000, 0.00000000, 0.19142526, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.09341928, 0.00000000, - 0.00000000, -0.00000000, -0.26040437, -0.00000000, 0.00000000, - 0.00000000, 0.50718730, 0.00000000, 0.00000000, 0.00000000, - 0.19142526, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09341928, - 0.00000000, -0.00000000, -0.00000000, -0.26040437, 0.00000000, - 0.00000000, 0.00000000, 0.50718730, 0.00000000, 0.00000000, - 0.00000000, 0.19142526, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(38): { - tensor_t atom_dm{ - {2.46558526, -1.16825099, 0.00000000, 0.00000000, 0.00000000, - 0.40237537, 0.00000000, 0.00000000, 0.00000000, -0.12282209, - 0.00000000, 0.00000000, 0.00000000, 0.05128659, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-1.16825099, 2.94945639, 0.00000000, 0.00000000, 0.00000000, - -1.21712524, 0.00000000, 0.00000000, 0.00000000, 0.38301772, - 0.00000000, 0.00000000, 0.00000000, -0.15747946, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.40834746, 0.00000000, 0.00000000, - 0.00000000, -1.02502559, -0.00000000, -0.00000000, 0.00000000, - 0.18600523, 0.00000000, 0.00000000, 0.00000000, 0.06962497, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.40834746, 0.00000000, - 0.00000000, -0.00000000, -1.02502559, -0.00000000, 0.00000000, - 0.00000000, 0.18600523, 0.00000000, 0.00000000, 0.00000000, - 0.06962497, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40834746, - 0.00000000, -0.00000000, -0.00000000, -1.02502559, 0.00000000, - 0.00000000, 0.00000000, 0.18600523, 0.00000000, 0.00000000, - 0.00000000, 0.06962497, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.40237537, -1.21712524, 0.00000000, 0.00000000, 0.00000000, - 2.73134194, 0.00000000, 0.00000000, 0.00000000, -0.96746211, - 0.00000000, 0.00000000, 0.00000000, 0.42594512, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.02502559, -0.00000000, -0.00000000, - 0.00000000, 2.57961297, 0.00000000, 0.00000000, 0.00000000, - -0.57150644, -0.00000000, -0.00000000, 0.00000000, -0.19206307, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.02502559, -0.00000000, - 0.00000000, 0.00000000, 2.57961297, 0.00000000, 0.00000000, - -0.00000000, -0.57150644, -0.00000000, 0.00000000, -0.00000000, - -0.19206307, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.02502559, - 0.00000000, 0.00000000, 0.00000000, 2.57961297, 0.00000000, - -0.00000000, -0.00000000, -0.57150644, 0.00000000, -0.00000000, - -0.00000000, -0.19206307, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {-0.12282209, 0.38301772, 0.00000000, 0.00000000, 0.00000000, - -0.96746211, 0.00000000, 0.00000000, 0.00000000, 2.94609020, - 0.00000000, 0.00000000, 0.00000000, -1.40365136, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.18600523, 0.00000000, 0.00000000, - 0.00000000, -0.57150644, -0.00000000, -0.00000000, 0.00000000, - 1.72607599, 0.00000000, 0.00000000, 0.00000000, 0.38211707, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.18600523, 0.00000000, - 0.00000000, -0.00000000, -0.57150644, -0.00000000, 0.00000000, - 0.00000000, 1.72607599, 0.00000000, 0.00000000, 0.00000000, - 0.38211707, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.18600523, - 0.00000000, -0.00000000, -0.00000000, -0.57150644, 0.00000000, - 0.00000000, 0.00000000, 1.72607599, 0.00000000, 0.00000000, - 0.00000000, 0.38211707, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.05128659, -0.15747946, 0.00000000, 0.00000000, 0.00000000, - 0.42594512, 0.00000000, 0.00000000, 0.00000000, -1.40365136, - 0.00000000, 0.00000000, 0.00000000, 2.66930747, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.06962497, 0.00000000, 0.00000000, - 0.00000000, -0.19206307, -0.00000000, -0.00000000, 0.00000000, - 0.38211707, 0.00000000, 0.00000000, 0.00000000, 0.08639196, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.06962497, 0.00000000, - 0.00000000, -0.00000000, -0.19206307, -0.00000000, 0.00000000, - 0.00000000, 0.38211707, 0.00000000, 0.00000000, 0.00000000, - 0.08639196, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.06962497, - 0.00000000, -0.00000000, -0.00000000, -0.19206307, 0.00000000, - 0.00000000, 0.00000000, 0.38211707, 0.00000000, 0.00000000, - 0.00000000, 0.08639196, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, - 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - 2.00000000, 0.00000000, -1.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, - -1.00000000, 0.00000000, 2.00000000}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(39): { - tensor_t atom_dm{ - {2.47518749, -1.18994985, 0.00000000, 0.00000000, 0.00000000, - 0.42967478, 0.00000000, 0.00000000, 0.00000000, -0.10573876, - 0.00000000, 0.00000000, 0.00000000, 0.01836522, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.18994985, 2.99479387, 0.00000000, 0.00000000, 0.00000000, - -1.26254310, 0.00000000, 0.00000000, 0.00000000, 0.31947984, - 0.00000000, 0.00000000, 0.00000000, -0.05381850, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.45017050, 0.00000000, 0.00000000, - 0.00000000, -1.09593097, -0.00000000, -0.00000000, 0.00000000, - 0.25769499, 0.00000000, 0.00000000, 0.00000000, 0.00029668, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.45017050, 0.00000000, - 0.00000000, -0.00000000, -1.09593097, -0.00000000, 0.00000000, - 0.00000000, 0.25769499, 0.00000000, 0.00000000, 0.00000000, - 0.00029668, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.45017050, - 0.00000000, -0.00000000, -0.00000000, -1.09593097, 0.00000000, - 0.00000000, 0.00000000, 0.25769499, 0.00000000, 0.00000000, - 0.00000000, 0.00029668, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.42967478, -1.26254310, 0.00000000, 0.00000000, 0.00000000, - 2.71590751, 0.00000000, 0.00000000, 0.00000000, -0.77377362, - 0.00000000, 0.00000000, 0.00000000, 0.14389112, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.09593097, -0.00000000, -0.00000000, - 0.00000000, 2.67531964, 0.00000000, 0.00000000, 0.00000000, - -0.74973718, -0.00000000, -0.00000000, 0.00000000, -0.00399881, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.09593097, -0.00000000, - 0.00000000, 0.00000000, 2.67531964, 0.00000000, 0.00000000, - -0.00000000, -0.74973718, -0.00000000, 0.00000000, -0.00000000, - -0.00399881, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.09593097, - 0.00000000, 0.00000000, 0.00000000, 2.67531964, 0.00000000, - -0.00000000, -0.00000000, -0.74973718, 0.00000000, -0.00000000, - -0.00000000, -0.00399881, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.10573876, 0.31947984, 0.00000000, 0.00000000, 0.00000000, - -0.77377362, 0.00000000, 0.00000000, 0.00000000, 2.28513770, - 0.00000000, 0.00000000, 0.00000000, -0.40470560, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.25769499, 0.00000000, 0.00000000, - 0.00000000, -0.74973718, -0.00000000, -0.00000000, 0.00000000, - 2.20066900, 0.00000000, 0.00000000, 0.00000000, 0.02837843, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.25769499, 0.00000000, - 0.00000000, -0.00000000, -0.74973718, -0.00000000, 0.00000000, - 0.00000000, 2.20066900, 0.00000000, 0.00000000, 0.00000000, - 0.02837843, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25769499, - 0.00000000, -0.00000000, -0.00000000, -0.74973718, 0.00000000, - 0.00000000, 0.00000000, 2.20066900, 0.00000000, 0.00000000, - 0.00000000, 0.02837843, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.01836522, -0.05381850, 0.00000000, 0.00000000, 0.00000000, - 0.14389112, 0.00000000, 0.00000000, 0.00000000, -0.40470560, - 0.00000000, 0.00000000, 0.00000000, 2.07170925, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00029668, 0.00000000, 0.00000000, - 0.00000000, -0.00399881, -0.00000000, -0.00000000, 0.00000000, - 0.02837843, 0.00000000, 0.00000000, 0.00000000, 0.00037945, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00029668, 0.00000000, - 0.00000000, -0.00000000, -0.00399881, -0.00000000, 0.00000000, - 0.00000000, 0.02837843, 0.00000000, 0.00000000, 0.00000000, - 0.00037945, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00029668, - 0.00000000, -0.00000000, -0.00000000, -0.00399881, 0.00000000, - 0.00000000, 0.00000000, 0.02837843, 0.00000000, 0.00000000, - 0.00000000, 0.00037945, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.81722183, 0.00000000, 0.00000000, - -3.40861092, 0.00000000, -3.40861092, -4.28401048, -0.00000000, - -0.00000000, 2.14200524, -0.00000000, 2.14200524}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 20.45166550, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -12.85203145, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 20.45166550, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -12.85203145, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -3.40861092, 0.00000000, 0.00000000, - 6.81722183, 0.00000000, -3.40861092, 2.14200524, -0.00000000, - -0.00000000, -4.28401048, -0.00000000, 2.14200524}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 20.45166550, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -12.85203145, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -3.40861092, 0.00000000, 0.00000000, - -3.40861092, 0.00000000, 6.81722183, 2.14200524, -0.00000000, - -0.00000000, 2.14200524, -0.00000000, -4.28401048}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -4.28401048, -0.00000000, -0.00000000, - 2.14200524, -0.00000000, 2.14200524, 2.96185682, 0.00000000, - 0.00000000, -1.48092841, 0.00000000, -1.48092841}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -12.85203145, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 8.88557045, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -12.85203145, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 8.88557045, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.14200524, -0.00000000, -0.00000000, - -4.28401048, -0.00000000, 2.14200524, -1.48092841, 0.00000000, - 0.00000000, 2.96185682, 0.00000000, -1.48092841}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -12.85203145, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 8.88557045, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.14200524, -0.00000000, -0.00000000, - 2.14200524, -0.00000000, -4.28401048, -1.48092841, 0.00000000, - 0.00000000, -1.48092841, 0.00000000, 2.96185682}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(40): { - tensor_t atom_dm{ - {2.48013280, -1.20545648, 0.00000000, 0.00000000, 0.00000000, - 0.45201265, 0.00000000, 0.00000000, 0.00000000, -0.15861524, - 0.00000000, 0.00000000, 0.00000000, 0.08417710, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.20545648, 3.04763535, 0.00000000, 0.00000000, 0.00000000, - -1.36344810, 0.00000000, 0.00000000, 0.00000000, 0.47818120, - 0.00000000, 0.00000000, 0.00000000, -0.24092650, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.47151351, 0.00000000, 0.00000000, - 0.00000000, -1.11797819, -0.00000000, -0.00000000, 0.00000000, - 0.22145754, 0.00000000, 0.00000000, 0.00000000, 0.05799354, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.47151351, 0.00000000, - 0.00000000, -0.00000000, -1.11797819, -0.00000000, 0.00000000, - 0.00000000, 0.22145754, 0.00000000, 0.00000000, 0.00000000, - 0.05799354, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.47151351, - 0.00000000, -0.00000000, -0.00000000, -1.11797819, 0.00000000, - 0.00000000, 0.00000000, 0.22145754, 0.00000000, 0.00000000, - 0.00000000, 0.05799354, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.45201265, -1.36344810, 0.00000000, 0.00000000, 0.00000000, - 2.94088543, 0.00000000, 0.00000000, 0.00000000, -1.27863924, - 0.00000000, 0.00000000, 0.00000000, 0.75747054, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.11797819, -0.00000000, -0.00000000, - 0.00000000, 2.65866403, 0.00000000, 0.00000000, 0.00000000, - -0.64552673, -0.00000000, -0.00000000, 0.00000000, -0.14905707, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.11797819, -0.00000000, - 0.00000000, 0.00000000, 2.65866403, 0.00000000, 0.00000000, - -0.00000000, -0.64552673, -0.00000000, 0.00000000, -0.00000000, - -0.14905707, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.11797819, - 0.00000000, 0.00000000, 0.00000000, 2.65866403, 0.00000000, - -0.00000000, -0.00000000, -0.64552673, 0.00000000, -0.00000000, - -0.00000000, -0.14905707, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.15861524, 0.47818120, 0.00000000, 0.00000000, 0.00000000, - -1.27863924, 0.00000000, 0.00000000, 0.00000000, 3.53867555, - 0.00000000, 0.00000000, 0.00000000, -2.04037570, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.22145754, 0.00000000, 0.00000000, - 0.00000000, -0.64552673, -0.00000000, -0.00000000, 0.00000000, - 1.94469102, 0.00000000, 0.00000000, 0.00000000, 0.21432248, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.22145754, 0.00000000, - 0.00000000, -0.00000000, -0.64552673, -0.00000000, 0.00000000, - 0.00000000, 1.94469102, 0.00000000, 0.00000000, 0.00000000, - 0.21432248, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.22145754, - 0.00000000, -0.00000000, -0.00000000, -0.64552673, 0.00000000, - 0.00000000, 0.00000000, 1.94469102, 0.00000000, 0.00000000, - 0.00000000, 0.21432248, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.08417710, -0.24092650, 0.00000000, 0.00000000, 0.00000000, - 0.75747054, 0.00000000, 0.00000000, 0.00000000, -2.04037570, - 0.00000000, 0.00000000, 0.00000000, 3.17748345, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.05799354, 0.00000000, 0.00000000, - 0.00000000, -0.14905707, -0.00000000, -0.00000000, 0.00000000, - 0.21432248, 0.00000000, 0.00000000, 0.00000000, 0.02610381, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.05799354, 0.00000000, - 0.00000000, -0.00000000, -0.14905707, -0.00000000, 0.00000000, - 0.00000000, 0.21432248, 0.00000000, 0.00000000, 0.00000000, - 0.02610381, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.05799354, - 0.00000000, -0.00000000, -0.00000000, -0.14905707, 0.00000000, - 0.00000000, 0.00000000, 0.21432248, 0.00000000, 0.00000000, - 0.00000000, 0.02610381, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.99540055, 0.00000000, 0.00000000, - -0.99770028, 0.00000000, -0.99770028, 0.03081339, 0.00000000, - 0.00000000, -0.01540669, 0.00000000, -0.01540669}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 5.98620166, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09244017, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.98620166, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.09244017, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.99770028, 0.00000000, 0.00000000, - 1.99540055, 0.00000000, -0.99770028, -0.01540669, 0.00000000, - 0.00000000, 0.03081339, 0.00000000, -0.01540669}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 5.98620166, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.09244017, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.99770028, 0.00000000, 0.00000000, - -0.99770028, 0.00000000, 1.99540055, -0.01540669, 0.00000000, - 0.00000000, -0.01540669, 0.00000000, 0.03081339}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.03081339, 0.00000000, 0.00000000, - -0.01540669, 0.00000000, -0.01540669, 0.40207286, 0.00000000, - 0.00000000, -0.20103643, 0.00000000, -0.20103643}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.09244017, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20621859, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09244017, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.20621859, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.01540669, 0.00000000, 0.00000000, - 0.03081339, 0.00000000, -0.01540669, -0.20103643, 0.00000000, - 0.00000000, 0.40207286, 0.00000000, -0.20103643}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.09244017, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.20621859, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.01540669, 0.00000000, 0.00000000, - -0.01540669, 0.00000000, 0.03081339, -0.20103643, 0.00000000, - 0.00000000, -0.20103643, 0.00000000, 0.40207286}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(41): { - tensor_t atom_dm{ - {2.48444403, -1.21446752, 0.00000000, 0.00000000, 0.00000000, - 0.45202119, 0.00000000, 0.00000000, 0.00000000, -0.13126556, - 0.00000000, 0.00000000, 0.00000000, 0.04569922, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.21446752, 3.06675289, 0.00000000, 0.00000000, 0.00000000, - -1.36551150, 0.00000000, 0.00000000, 0.00000000, 0.40474431, - 0.00000000, 0.00000000, 0.00000000, -0.13829470, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.49462585, 0.00000000, 0.00000000, - 0.00000000, -1.16036079, -0.00000000, -0.00000000, 0.00000000, - 0.25845624, 0.00000000, 0.00000000, 0.00000000, 0.04681812, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.49462585, 0.00000000, - 0.00000000, -0.00000000, -1.16036079, -0.00000000, 0.00000000, - 0.00000000, 0.25845624, 0.00000000, 0.00000000, 0.00000000, - 0.04681812, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.49462585, - 0.00000000, -0.00000000, -0.00000000, -1.16036079, 0.00000000, - 0.00000000, 0.00000000, 0.25845624, 0.00000000, 0.00000000, - 0.00000000, 0.04681812, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.45202119, -1.36551150, 0.00000000, 0.00000000, 0.00000000, - 2.86020058, 0.00000000, 0.00000000, 0.00000000, -0.99456072, - 0.00000000, 0.00000000, 0.00000000, 0.36649802, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.16036079, -0.00000000, -0.00000000, - 0.00000000, 2.73143590, 0.00000000, 0.00000000, 0.00000000, - -0.73935246, -0.00000000, -0.00000000, 0.00000000, -0.12333500, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.16036079, -0.00000000, - 0.00000000, 0.00000000, 2.73143590, 0.00000000, 0.00000000, - -0.00000000, -0.73935246, -0.00000000, 0.00000000, -0.00000000, - -0.12333500, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.16036079, - 0.00000000, 0.00000000, 0.00000000, 2.73143590, 0.00000000, - -0.00000000, -0.00000000, -0.73935246, 0.00000000, -0.00000000, - -0.00000000, -0.12333500, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.13126556, 0.40474431, 0.00000000, 0.00000000, 0.00000000, - -0.99456072, 0.00000000, 0.00000000, 0.00000000, 2.71782362, - 0.00000000, 0.00000000, 0.00000000, -1.06486910, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.25845624, 0.00000000, 0.00000000, - 0.00000000, -0.73935246, -0.00000000, -0.00000000, 0.00000000, - 2.03751810, 0.00000000, 0.00000000, 0.00000000, 0.21526850, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.25845624, 0.00000000, - 0.00000000, -0.00000000, -0.73935246, -0.00000000, 0.00000000, - 0.00000000, 2.03751810, 0.00000000, 0.00000000, 0.00000000, - 0.21526850, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25845624, - 0.00000000, -0.00000000, -0.00000000, -0.73935246, 0.00000000, - 0.00000000, 0.00000000, 2.03751810, 0.00000000, 0.00000000, - 0.00000000, 0.21526850, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.04569922, -0.13829470, 0.00000000, 0.00000000, 0.00000000, - 0.36649802, 0.00000000, 0.00000000, 0.00000000, -1.06486910, - 0.00000000, 0.00000000, 0.00000000, 2.41747603, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.04681812, 0.00000000, 0.00000000, - 0.00000000, -0.12333500, -0.00000000, -0.00000000, 0.00000000, - 0.21526850, 0.00000000, 0.00000000, 0.00000000, 0.02357382, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.04681812, 0.00000000, - 0.00000000, -0.00000000, -0.12333500, -0.00000000, 0.00000000, - 0.00000000, 0.21526850, 0.00000000, 0.00000000, 0.00000000, - 0.02357382, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04681812, - 0.00000000, -0.00000000, -0.00000000, -0.12333500, 0.00000000, - 0.00000000, 0.00000000, 0.21526850, 0.00000000, 0.00000000, - 0.00000000, 0.02357382, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.98293733, 0.00000000, 0.00000000, - -0.99146866, 0.00000000, -0.99146866, 0.01514007, 0.00000000, - 0.00000000, -0.00757003, 0.00000000, -0.00757003}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 5.94881198, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04542021, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.94881198, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.04542021, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.99146866, 0.00000000, 0.00000000, - 1.98293733, 0.00000000, -0.99146866, -0.00757003, 0.00000000, - 0.00000000, 0.01514007, 0.00000000, -0.00757003}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 5.94881198, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.04542021, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.99146866, 0.00000000, 0.00000000, - -0.99146866, 0.00000000, 1.98293733, -0.00757003, 0.00000000, - 0.00000000, -0.00757003, 0.00000000, 0.01514007}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.01514007, 0.00000000, 0.00000000, - -0.00757003, 0.00000000, -0.00757003, 0.61354713, 0.00000000, - 0.00000000, -0.30677356, 0.00000000, -0.30677356}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.04542021, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.84064138, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04542021, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 1.84064138, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00757003, 0.00000000, 0.00000000, - 0.01514007, 0.00000000, -0.00757003, -0.30677356, 0.00000000, - 0.00000000, 0.61354713, 0.00000000, -0.30677356}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.04542021, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.84064138, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00757003, 0.00000000, 0.00000000, - -0.00757003, 0.00000000, 0.01514007, -0.30677356, 0.00000000, - 0.00000000, -0.30677356, 0.00000000, 0.61354713}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(42): { - tensor_t atom_dm{ - {2.48997866, -1.22776620, 0.00000000, 0.00000000, 0.00000000, - 0.46655948, 0.00000000, 0.00000000, 0.00000000, -0.13719302, - 0.00000000, 0.00000000, 0.00000000, 0.04508046, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.22776620, 3.09990833, 0.00000000, 0.00000000, 0.00000000, - -1.40920234, 0.00000000, 0.00000000, 0.00000000, 0.42355216, - 0.00000000, 0.00000000, 0.00000000, -0.13658931, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.51670419, 0.00000000, 0.00000000, - 0.00000000, -1.19561873, -0.00000000, -0.00000000, 0.00000000, - 0.27689764, 0.00000000, 0.00000000, 0.00000000, 0.04762101, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.51670419, 0.00000000, - 0.00000000, -0.00000000, -1.19561873, -0.00000000, 0.00000000, - 0.00000000, 0.27689764, 0.00000000, 0.00000000, 0.00000000, - 0.04762101, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.51670419, - 0.00000000, -0.00000000, -0.00000000, -1.19561873, 0.00000000, - 0.00000000, 0.00000000, 0.27689764, 0.00000000, 0.00000000, - 0.00000000, 0.04762101, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.46655948, -1.40920234, 0.00000000, 0.00000000, 0.00000000, - 2.90882546, 0.00000000, 0.00000000, 0.00000000, -1.02690776, - 0.00000000, 0.00000000, 0.00000000, 0.35738176, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.19561873, -0.00000000, -0.00000000, - 0.00000000, 2.77696517, 0.00000000, 0.00000000, 0.00000000, - -0.78166215, -0.00000000, -0.00000000, 0.00000000, -0.12576229, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.19561873, -0.00000000, - 0.00000000, 0.00000000, 2.77696517, 0.00000000, 0.00000000, - -0.00000000, -0.78166215, -0.00000000, 0.00000000, -0.00000000, - -0.12576229, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.19561873, - 0.00000000, 0.00000000, 0.00000000, 2.77696517, 0.00000000, - -0.00000000, -0.00000000, -0.78166215, 0.00000000, -0.00000000, - -0.00000000, -0.12576229, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.13719302, 0.42355216, 0.00000000, 0.00000000, 0.00000000, - -1.02690776, 0.00000000, 0.00000000, 0.00000000, 2.68718433, - 0.00000000, 0.00000000, 0.00000000, -0.99256775, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.27689764, 0.00000000, 0.00000000, - 0.00000000, -0.78166215, -0.00000000, -0.00000000, 0.00000000, - 2.06269278, 0.00000000, 0.00000000, 0.00000000, 0.22048980, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.27689764, 0.00000000, - 0.00000000, -0.00000000, -0.78166215, -0.00000000, 0.00000000, - 0.00000000, 2.06269278, 0.00000000, 0.00000000, 0.00000000, - 0.22048980, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.27689764, - 0.00000000, -0.00000000, -0.00000000, -0.78166215, 0.00000000, - 0.00000000, 0.00000000, 2.06269278, 0.00000000, 0.00000000, - 0.00000000, 0.22048980, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.04508046, -0.13658931, 0.00000000, 0.00000000, 0.00000000, - 0.35738176, 0.00000000, 0.00000000, 0.00000000, -0.99256775, - 0.00000000, 0.00000000, 0.00000000, 2.36685172, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.04762101, 0.00000000, 0.00000000, - 0.00000000, -0.12576229, -0.00000000, -0.00000000, 0.00000000, - 0.22048980, 0.00000000, 0.00000000, 0.00000000, 0.02428732, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.04762101, 0.00000000, - 0.00000000, -0.00000000, -0.12576229, -0.00000000, 0.00000000, - 0.00000000, 0.22048980, 0.00000000, 0.00000000, 0.00000000, - 0.02428732, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04762101, - 0.00000000, -0.00000000, -0.00000000, -0.12576229, 0.00000000, - 0.00000000, 0.00000000, 0.22048980, 0.00000000, 0.00000000, - 0.00000000, 0.02428732, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 1.98902895, 0.00000000, 0.00000000, - -0.99451447, 0.00000000, -0.99451447, -0.03869007, -0.00000000, - -0.00000000, 0.01934503, -0.00000000, 0.01934503}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 5.96708685, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.11607020, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.96708685, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.11607020, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.99451447, 0.00000000, 0.00000000, - 1.98902895, 0.00000000, -0.99451447, 0.01934503, -0.00000000, - -0.00000000, -0.03869007, -0.00000000, 0.01934503}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 5.96708685, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.11607020, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.99451447, 0.00000000, 0.00000000, - -0.99451447, 0.00000000, 1.98902895, 0.01934503, -0.00000000, - -0.00000000, 0.01934503, -0.00000000, -0.03869007}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.03869007, -0.00000000, -0.00000000, - 0.01934503, -0.00000000, 0.01934503, 0.82207365, 0.00000000, - 0.00000000, -0.41103683, 0.00000000, -0.41103683}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.11607020, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.46622095, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.11607020, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 2.46622095, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.01934503, -0.00000000, -0.00000000, - -0.03869007, -0.00000000, 0.01934503, -0.41103683, 0.00000000, - 0.00000000, 0.82207365, 0.00000000, -0.41103683}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.11607020, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.46622095, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.01934503, -0.00000000, -0.00000000, - 0.01934503, -0.00000000, -0.03869007, -0.41103683, 0.00000000, - 0.00000000, -0.41103683, 0.00000000, 0.82207365}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(43): { - tensor_t atom_dm{ - {2.49592641, -1.24121725, 0.00000000, 0.00000000, 0.00000000, - 0.47854212, 0.00000000, 0.00000000, 0.00000000, -0.13609652, - 0.00000000, 0.00000000, 0.00000000, 0.03653109, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.24121725, 3.13118781, 0.00000000, 0.00000000, 0.00000000, - -1.44431430, 0.00000000, 0.00000000, 0.00000000, 0.42062715, - 0.00000000, 0.00000000, 0.00000000, -0.11061043, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.53970206, 0.00000000, 0.00000000, - 0.00000000, -1.23194877, -0.00000000, -0.00000000, 0.00000000, - 0.29874431, 0.00000000, 0.00000000, 0.00000000, 0.04353270, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.53970206, 0.00000000, - 0.00000000, -0.00000000, -1.23194877, -0.00000000, 0.00000000, - 0.00000000, 0.29874431, 0.00000000, 0.00000000, 0.00000000, - 0.04353270, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.53970206, - 0.00000000, -0.00000000, -0.00000000, -1.23194877, 0.00000000, - 0.00000000, 0.00000000, 0.29874431, 0.00000000, 0.00000000, - 0.00000000, 0.04353270, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.47854212, -1.44431430, 0.00000000, 0.00000000, 0.00000000, - 2.93303021, 0.00000000, 0.00000000, 0.00000000, -1.00231593, - 0.00000000, 0.00000000, 0.00000000, 0.28559257, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.23194877, -0.00000000, -0.00000000, - 0.00000000, 2.82350858, 0.00000000, 0.00000000, 0.00000000, - -0.83146001, -0.00000000, -0.00000000, 0.00000000, -0.11460801, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.23194877, -0.00000000, - 0.00000000, 0.00000000, 2.82350858, 0.00000000, 0.00000000, - -0.00000000, -0.83146001, -0.00000000, 0.00000000, -0.00000000, - -0.11460801, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.23194877, - 0.00000000, 0.00000000, 0.00000000, 2.82350858, 0.00000000, - -0.00000000, -0.00000000, -0.83146001, 0.00000000, -0.00000000, - -0.00000000, -0.11460801, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.13609652, 0.42062715, 0.00000000, 0.00000000, 0.00000000, - -1.00231593, 0.00000000, 0.00000000, 0.00000000, 2.53802831, - 0.00000000, 0.00000000, 0.00000000, -0.74963118, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.29874431, 0.00000000, 0.00000000, - 0.00000000, -0.83146001, -0.00000000, -0.00000000, 0.00000000, - 2.12694993, 0.00000000, 0.00000000, 0.00000000, 0.20468840, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.29874431, 0.00000000, - 0.00000000, -0.00000000, -0.83146001, -0.00000000, 0.00000000, - 0.00000000, 2.12694993, 0.00000000, 0.00000000, 0.00000000, - 0.20468840, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.29874431, - 0.00000000, -0.00000000, -0.00000000, -0.83146001, 0.00000000, - 0.00000000, 0.00000000, 2.12694993, 0.00000000, 0.00000000, - 0.00000000, 0.20468840, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.03653109, -0.11061043, 0.00000000, 0.00000000, 0.00000000, - 0.28559257, 0.00000000, 0.00000000, 0.00000000, -0.74963118, - 0.00000000, 0.00000000, 0.00000000, 2.22148399, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.04353270, 0.00000000, 0.00000000, - 0.00000000, -0.11460801, -0.00000000, -0.00000000, 0.00000000, - 0.20468840, 0.00000000, 0.00000000, 0.00000000, 0.02017747, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.04353270, 0.00000000, - 0.00000000, -0.00000000, -0.11460801, -0.00000000, 0.00000000, - 0.00000000, 0.20468840, 0.00000000, 0.00000000, 0.00000000, - 0.02017747, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04353270, - 0.00000000, -0.00000000, -0.00000000, -0.11460801, 0.00000000, - 0.00000000, 0.00000000, 0.20468840, 0.00000000, 0.00000000, - 0.00000000, 0.02017747, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.00144245, 0.00000000, 0.00000000, - -1.00072122, 0.00000000, -1.00072122, -0.10654843, -0.00000000, - -0.00000000, 0.05327421, -0.00000000, 0.05327421}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.00432734, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.31964528, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00432734, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.31964528, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00072122, 0.00000000, 0.00000000, - 2.00144245, 0.00000000, -1.00072122, 0.05327421, -0.00000000, - -0.00000000, -0.10654843, -0.00000000, 0.05327421}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.00432734, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.31964528, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00072122, 0.00000000, 0.00000000, - -1.00072122, 0.00000000, 2.00144245, 0.05327421, -0.00000000, - -0.00000000, 0.05327421, -0.00000000, -0.10654843}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.10654843, -0.00000000, -0.00000000, - 0.05327421, -0.00000000, 0.05327421, 1.03491930, 0.00000000, - 0.00000000, -0.51745965, 0.00000000, -0.51745965}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.31964528, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 3.10475789, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.31964528, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 3.10475789, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.05327421, -0.00000000, -0.00000000, - -0.10654843, -0.00000000, 0.05327421, -0.51745965, 0.00000000, - 0.00000000, 1.03491930, 0.00000000, -0.51745965}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.31964528, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 3.10475789, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.05327421, -0.00000000, -0.00000000, - 0.05327421, -0.00000000, -0.10654843, -0.51745965, 0.00000000, - 0.00000000, -0.51745965, 0.00000000, 1.03491930}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(44): { - tensor_t atom_dm{ - {2.50055801, -1.25263041, 0.00000000, 0.00000000, 0.00000000, - 0.49032684, 0.00000000, 0.00000000, 0.00000000, -0.13758827, - 0.00000000, 0.00000000, 0.00000000, 0.02929063, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.25263041, 3.16047119, 0.00000000, 0.00000000, 0.00000000, - -1.48013628, 0.00000000, 0.00000000, 0.00000000, 0.42598940, - 0.00000000, 0.00000000, 0.00000000, -0.08864346, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.56187295, 0.00000000, 0.00000000, - 0.00000000, -1.26783189, -0.00000000, -0.00000000, 0.00000000, - 0.32221457, 0.00000000, 0.00000000, 0.00000000, 0.03823641, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.56187295, 0.00000000, - 0.00000000, -0.00000000, -1.26783189, -0.00000000, 0.00000000, - 0.00000000, 0.32221457, 0.00000000, 0.00000000, 0.00000000, - 0.03823641, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.56187295, - 0.00000000, -0.00000000, -0.00000000, -1.26783189, 0.00000000, - 0.00000000, 0.00000000, 0.32221457, 0.00000000, 0.00000000, - 0.00000000, 0.03823641, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.49032684, -1.48013628, 0.00000000, 0.00000000, 0.00000000, - 2.96558285, 0.00000000, 0.00000000, 0.00000000, -1.00154831, - 0.00000000, 0.00000000, 0.00000000, 0.22697115, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.26783189, -0.00000000, -0.00000000, - 0.00000000, 2.87345351, 0.00000000, 0.00000000, 0.00000000, - -0.88648554, -0.00000000, -0.00000000, 0.00000000, -0.10067314, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.26783189, -0.00000000, - 0.00000000, 0.00000000, 2.87345351, 0.00000000, 0.00000000, - -0.00000000, -0.88648554, -0.00000000, 0.00000000, -0.00000000, - -0.10067314, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.26783189, - 0.00000000, 0.00000000, 0.00000000, 2.87345351, 0.00000000, - -0.00000000, -0.00000000, -0.88648554, 0.00000000, -0.00000000, - -0.00000000, -0.10067314, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.13758827, 0.42598940, 0.00000000, 0.00000000, 0.00000000, - -1.00154831, 0.00000000, 0.00000000, 0.00000000, 2.45132018, - 0.00000000, 0.00000000, 0.00000000, -0.56105100, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.32221457, 0.00000000, 0.00000000, - 0.00000000, -0.88648554, -0.00000000, -0.00000000, 0.00000000, - 2.19202262, 0.00000000, 0.00000000, 0.00000000, 0.18151661, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.32221457, 0.00000000, - 0.00000000, -0.00000000, -0.88648554, -0.00000000, 0.00000000, - 0.00000000, 2.19202262, 0.00000000, 0.00000000, 0.00000000, - 0.18151661, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.32221457, - 0.00000000, -0.00000000, -0.00000000, -0.88648554, 0.00000000, - 0.00000000, 0.00000000, 2.19202262, 0.00000000, 0.00000000, - 0.00000000, 0.18151661, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02929063, -0.08864346, 0.00000000, 0.00000000, 0.00000000, - 0.22697115, 0.00000000, 0.00000000, 0.00000000, -0.56105100, - 0.00000000, 0.00000000, 0.00000000, 2.12843919, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.03823641, 0.00000000, 0.00000000, - 0.00000000, -0.10067314, -0.00000000, -0.00000000, 0.00000000, - 0.18151661, 0.00000000, 0.00000000, 0.00000000, 0.01532689, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.03823641, 0.00000000, - 0.00000000, -0.00000000, -0.10067314, -0.00000000, 0.00000000, - 0.00000000, 0.18151661, 0.00000000, 0.00000000, 0.00000000, - 0.01532689, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03823641, - 0.00000000, -0.00000000, -0.00000000, -0.10067314, 0.00000000, - 0.00000000, 0.00000000, 0.18151661, 0.00000000, 0.00000000, - 0.00000000, 0.01532689, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.01837816, 0.00000000, 0.00000000, - -1.00918908, 0.00000000, -1.00918908, -0.17445174, -0.00000000, - -0.00000000, 0.08722587, -0.00000000, 0.08722587}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.05513449, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.52335521, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.05513449, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.52335521, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00918908, 0.00000000, 0.00000000, - 2.01837816, 0.00000000, -1.00918908, 0.08722587, -0.00000000, - -0.00000000, -0.17445174, -0.00000000, 0.08722587}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.05513449, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.52335521, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.00918908, 0.00000000, 0.00000000, - -1.00918908, 0.00000000, 2.01837816, 0.08722587, -0.00000000, - -0.00000000, 0.08722587, -0.00000000, -0.17445174}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.17445174, -0.00000000, -0.00000000, - 0.08722587, -0.00000000, 0.08722587, 1.24582134, 0.00000000, - 0.00000000, -0.62291067, 0.00000000, -0.62291067}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.52335521, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 3.73746403, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.52335521, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 3.73746403, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.08722587, -0.00000000, -0.00000000, - -0.17445174, -0.00000000, 0.08722587, -0.62291067, 0.00000000, - 0.00000000, 1.24582134, 0.00000000, -0.62291067}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.52335521, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 3.73746403, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.08722587, -0.00000000, -0.00000000, - 0.08722587, -0.00000000, -0.17445174, -0.62291067, 0.00000000, - 0.00000000, -0.62291067, 0.00000000, 1.24582134}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(45): { - tensor_t atom_dm{ - {2.50569228, -1.26517226, 0.00000000, 0.00000000, 0.00000000, - 0.50295025, 0.00000000, 0.00000000, 0.00000000, -0.14084758, - 0.00000000, 0.00000000, 0.00000000, 0.02723097, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.26517226, 3.19235983, 0.00000000, 0.00000000, 0.00000000, - -1.51829422, 0.00000000, 0.00000000, 0.00000000, 0.43652976, - 0.00000000, 0.00000000, 0.00000000, -0.08242502, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.58378076, 0.00000000, 0.00000000, - 0.00000000, -1.30013385, -0.00000000, -0.00000000, 0.00000000, - 0.33564804, 0.00000000, 0.00000000, 0.00000000, 0.03721912, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.58378076, 0.00000000, - 0.00000000, -0.00000000, -1.30013385, -0.00000000, 0.00000000, - 0.00000000, 0.33564804, 0.00000000, 0.00000000, 0.00000000, - 0.03721912, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.58378076, - 0.00000000, -0.00000000, -0.00000000, -1.30013385, 0.00000000, - 0.00000000, 0.00000000, 0.33564804, 0.00000000, 0.00000000, - 0.00000000, 0.03721912, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.50295025, -1.51829422, 0.00000000, 0.00000000, 0.00000000, - 2.99922331, 0.00000000, 0.00000000, 0.00000000, -1.01293099, - 0.00000000, 0.00000000, 0.00000000, 0.20867276, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.30013385, -0.00000000, -0.00000000, - 0.00000000, 2.90894373, 0.00000000, 0.00000000, 0.00000000, - -0.91225956, -0.00000000, -0.00000000, 0.00000000, -0.09741944, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.30013385, -0.00000000, - 0.00000000, 0.00000000, 2.90894373, 0.00000000, 0.00000000, - -0.00000000, -0.91225956, -0.00000000, 0.00000000, -0.00000000, - -0.09741944, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.30013385, - 0.00000000, 0.00000000, 0.00000000, 2.90894373, 0.00000000, - -0.00000000, -0.00000000, -0.91225956, 0.00000000, -0.00000000, - -0.00000000, -0.09741944, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.14084758, 0.43652976, 0.00000000, 0.00000000, 0.00000000, - -1.01293099, 0.00000000, 0.00000000, 0.00000000, 2.43300454, - 0.00000000, 0.00000000, 0.00000000, -0.50113917, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.33564804, 0.00000000, 0.00000000, - 0.00000000, -0.91225956, -0.00000000, -0.00000000, 0.00000000, - 2.21538746, 0.00000000, 0.00000000, 0.00000000, 0.17474923, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.33564804, 0.00000000, - 0.00000000, -0.00000000, -0.91225956, -0.00000000, 0.00000000, - 0.00000000, 2.21538746, 0.00000000, 0.00000000, 0.00000000, - 0.17474923, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33564804, - 0.00000000, -0.00000000, -0.00000000, -0.91225956, 0.00000000, - 0.00000000, 0.00000000, 2.21538746, 0.00000000, 0.00000000, - 0.00000000, 0.17474923, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02723097, -0.08242502, 0.00000000, 0.00000000, 0.00000000, - 0.20867276, 0.00000000, 0.00000000, 0.00000000, -0.50113917, - 0.00000000, 0.00000000, 0.00000000, 2.10324654, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.03721912, 0.00000000, 0.00000000, - 0.00000000, -0.09741944, -0.00000000, -0.00000000, 0.00000000, - 0.17474923, 0.00000000, 0.00000000, 0.00000000, 0.01404050, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.03721912, 0.00000000, - 0.00000000, -0.00000000, -0.09741944, -0.00000000, 0.00000000, - 0.00000000, 0.17474923, 0.00000000, 0.00000000, 0.00000000, - 0.01404050, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03721912, - 0.00000000, -0.00000000, -0.00000000, -0.09741944, 0.00000000, - 0.00000000, 0.00000000, 0.17474923, 0.00000000, 0.00000000, - 0.00000000, 0.01404050, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.04071573, 0.00000000, 0.00000000, - -1.02035786, 0.00000000, -1.02035786, -0.25570021, -0.00000000, - -0.00000000, 0.12785010, -0.00000000, 0.12785010}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.12214718, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.76710062, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.12214718, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.76710062, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.02035786, 0.00000000, 0.00000000, - 2.04071573, 0.00000000, -1.02035786, 0.12785010, -0.00000000, - -0.00000000, -0.25570021, -0.00000000, 0.12785010}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.12214718, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.76710062, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.02035786, 0.00000000, 0.00000000, - -1.02035786, 0.00000000, 2.04071573, 0.12785010, -0.00000000, - -0.00000000, 0.12785010, -0.00000000, -0.25570021}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.25570021, -0.00000000, -0.00000000, - 0.12785010, -0.00000000, 0.12785010, 1.46320720, 0.00000000, - 0.00000000, -0.73160360, 0.00000000, -0.73160360}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.76710062, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 4.38962161, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76710062, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 4.38962161, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.12785010, -0.00000000, -0.00000000, - -0.25570021, -0.00000000, 0.12785010, -0.73160360, 0.00000000, - 0.00000000, 1.46320720, 0.00000000, -0.73160360}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.76710062, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 4.38962161, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.12785010, -0.00000000, -0.00000000, - 0.12785010, -0.00000000, -0.25570021, -0.73160360, 0.00000000, - 0.00000000, -0.73160360, 0.00000000, 1.46320720}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(46): { - tensor_t atom_dm{ - {2.51081761, -1.27782541, 0.00000000, 0.00000000, 0.00000000, - 0.51620583, 0.00000000, 0.00000000, 0.00000000, -0.14576277, - 0.00000000, 0.00000000, 0.00000000, 0.02729396, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.27782541, 3.22490173, 0.00000000, 0.00000000, 0.00000000, - -1.55850358, 0.00000000, 0.00000000, 0.00000000, 0.45221580, - 0.00000000, 0.00000000, 0.00000000, -0.08269888, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.60553975, 0.00000000, 0.00000000, - 0.00000000, -1.33236553, -0.00000000, -0.00000000, 0.00000000, - 0.34921888, 0.00000000, 0.00000000, 0.00000000, 0.03688283, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.60553975, 0.00000000, - 0.00000000, -0.00000000, -1.33236553, -0.00000000, 0.00000000, - 0.00000000, 0.34921888, 0.00000000, 0.00000000, 0.00000000, - 0.03688283, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.60553975, - 0.00000000, -0.00000000, -0.00000000, -1.33236553, 0.00000000, - 0.00000000, 0.00000000, 0.34921888, 0.00000000, 0.00000000, - 0.00000000, 0.03688283, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.51620583, -1.55850358, 0.00000000, 0.00000000, 0.00000000, - 3.03952140, 0.00000000, 0.00000000, 0.00000000, -1.03754850, - 0.00000000, 0.00000000, 0.00000000, 0.20702141, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.33236553, -0.00000000, -0.00000000, - 0.00000000, 2.94589961, 0.00000000, 0.00000000, 0.00000000, - -0.93884342, -0.00000000, -0.00000000, 0.00000000, -0.09600951, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.33236553, -0.00000000, - 0.00000000, 0.00000000, 2.94589961, 0.00000000, 0.00000000, - -0.00000000, -0.93884342, -0.00000000, 0.00000000, -0.00000000, - -0.09600951, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.33236553, - 0.00000000, 0.00000000, 0.00000000, 2.94589961, 0.00000000, - -0.00000000, -0.00000000, -0.93884342, 0.00000000, -0.00000000, - -0.00000000, -0.09600951, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.14576277, 0.45221580, 0.00000000, 0.00000000, 0.00000000, - -1.03754850, 0.00000000, 0.00000000, 0.00000000, 2.43941870, - 0.00000000, 0.00000000, 0.00000000, -0.48625148, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.34921888, 0.00000000, 0.00000000, - 0.00000000, -0.93884342, -0.00000000, -0.00000000, 0.00000000, - 2.23371251, 0.00000000, 0.00000000, 0.00000000, 0.16940324, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.34921888, 0.00000000, - 0.00000000, -0.00000000, -0.93884342, -0.00000000, 0.00000000, - 0.00000000, 2.23371251, 0.00000000, 0.00000000, 0.00000000, - 0.16940324, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34921888, - 0.00000000, -0.00000000, -0.00000000, -0.93884342, 0.00000000, - 0.00000000, 0.00000000, 2.23371251, 0.00000000, 0.00000000, - 0.00000000, 0.16940324, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02729396, -0.08269888, 0.00000000, 0.00000000, 0.00000000, - 0.20702141, 0.00000000, 0.00000000, 0.00000000, -0.48625148, - 0.00000000, 0.00000000, 0.00000000, 2.09694940, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.03688283, 0.00000000, 0.00000000, - 0.00000000, -0.09600951, -0.00000000, -0.00000000, 0.00000000, - 0.16940324, 0.00000000, 0.00000000, 0.00000000, 0.01308930, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.03688283, 0.00000000, - 0.00000000, -0.00000000, -0.09600951, -0.00000000, 0.00000000, - 0.00000000, 0.16940324, 0.00000000, 0.00000000, 0.00000000, - 0.01308930, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03688283, - 0.00000000, -0.00000000, -0.00000000, -0.09600951, 0.00000000, - 0.00000000, 0.00000000, 0.16940324, 0.00000000, 0.00000000, - 0.00000000, 0.01308930, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.05981606, 0.00000000, 0.00000000, - -1.02990803, 0.00000000, -1.02990803, -0.32199441, -0.00000000, - -0.00000000, 0.16099720, -0.00000000, 0.16099720}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.17944819, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.96598322, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.17944819, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -0.96598322, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.02990803, 0.00000000, 0.00000000, - 2.05981606, 0.00000000, -1.02990803, 0.16099720, -0.00000000, - -0.00000000, -0.32199441, -0.00000000, 0.16099720}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.17944819, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -0.96598322, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.02990803, 0.00000000, 0.00000000, - -1.02990803, 0.00000000, 2.05981606, 0.16099720, -0.00000000, - -0.00000000, 0.16099720, -0.00000000, -0.32199441}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.32199441, -0.00000000, -0.00000000, - 0.16099720, -0.00000000, 0.16099720, 1.67424171, 0.00000000, - 0.00000000, -0.83712086, 0.00000000, -0.83712086}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.96598322, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 5.02272514, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.96598322, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 5.02272514, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.16099720, -0.00000000, -0.00000000, - -0.32199441, -0.00000000, 0.16099720, -0.83712086, 0.00000000, - 0.00000000, 1.67424171, 0.00000000, -0.83712086}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.96598322, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 5.02272514, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.16099720, -0.00000000, -0.00000000, - 0.16099720, -0.00000000, -0.32199441, -0.83712086, 0.00000000, - 0.00000000, -0.83712086, 0.00000000, 1.67424171}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(47): { - tensor_t atom_dm{ - {2.51569118, -1.28982929, 0.00000000, 0.00000000, 0.00000000, - 0.52823185, 0.00000000, 0.00000000, 0.00000000, -0.14900791, - 0.00000000, 0.00000000, 0.00000000, 0.02542804, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.28982929, 3.25572065, 0.00000000, 0.00000000, 0.00000000, - -1.59498747, 0.00000000, 0.00000000, 0.00000000, 0.46274527, - 0.00000000, 0.00000000, 0.00000000, -0.07705299, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.62674626, 0.00000000, 0.00000000, - 0.00000000, -1.36333813, -0.00000000, -0.00000000, 0.00000000, - 0.36261967, 0.00000000, 0.00000000, 0.00000000, 0.03418003, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.62674626, 0.00000000, - 0.00000000, -0.00000000, -1.36333813, -0.00000000, 0.00000000, - 0.00000000, 0.36261967, 0.00000000, 0.00000000, 0.00000000, - 0.03418003, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.62674626, - 0.00000000, -0.00000000, -0.00000000, -1.36333813, 0.00000000, - 0.00000000, 0.00000000, 0.36261967, 0.00000000, 0.00000000, - 0.00000000, 0.03418003, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.52823185, -1.59498747, 0.00000000, 0.00000000, 0.00000000, - 3.07230220, 0.00000000, 0.00000000, 0.00000000, -1.04967193, - 0.00000000, 0.00000000, 0.00000000, 0.19106032, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.36333813, -0.00000000, -0.00000000, - 0.00000000, 2.98070571, 0.00000000, 0.00000000, 0.00000000, - -0.96458558, -0.00000000, -0.00000000, 0.00000000, -0.08847313, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.36333813, -0.00000000, - 0.00000000, 0.00000000, 2.98070571, 0.00000000, 0.00000000, - -0.00000000, -0.96458558, -0.00000000, 0.00000000, -0.00000000, - -0.08847313, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.36333813, - 0.00000000, 0.00000000, 0.00000000, 2.98070571, 0.00000000, - -0.00000000, -0.00000000, -0.96458558, 0.00000000, -0.00000000, - -0.00000000, -0.08847313, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.14900791, 0.46274527, 0.00000000, 0.00000000, 0.00000000, - -1.04967193, 0.00000000, 0.00000000, 0.00000000, 2.42806683, - 0.00000000, 0.00000000, 0.00000000, -0.43717304, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.36261967, 0.00000000, 0.00000000, - 0.00000000, -0.96458558, -0.00000000, -0.00000000, 0.00000000, - 2.25901966, 0.00000000, 0.00000000, 0.00000000, 0.15435004, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.36261967, 0.00000000, - 0.00000000, -0.00000000, -0.96458558, -0.00000000, 0.00000000, - 0.00000000, 2.25901966, 0.00000000, 0.00000000, 0.00000000, - 0.15435004, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36261967, - 0.00000000, -0.00000000, -0.00000000, -0.96458558, 0.00000000, - 0.00000000, 0.00000000, 2.25901966, 0.00000000, 0.00000000, - 0.00000000, 0.15435004, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.02542804, -0.07705299, 0.00000000, 0.00000000, 0.00000000, - 0.19106032, 0.00000000, 0.00000000, 0.00000000, -0.43717304, - 0.00000000, 0.00000000, 0.00000000, 2.07873781, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.03418003, 0.00000000, 0.00000000, - 0.00000000, -0.08847313, -0.00000000, -0.00000000, 0.00000000, - 0.15435004, 0.00000000, 0.00000000, 0.00000000, 0.01074512, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.03418003, 0.00000000, - 0.00000000, -0.00000000, -0.08847313, -0.00000000, 0.00000000, - 0.00000000, 0.15435004, 0.00000000, 0.00000000, 0.00000000, - 0.01074512, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03418003, - 0.00000000, -0.00000000, -0.00000000, -0.08847313, 0.00000000, - 0.00000000, 0.00000000, 0.15435004, 0.00000000, 0.00000000, - 0.00000000, 0.01074512, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.07928173, 0.00000000, 0.00000000, - -1.03964086, 0.00000000, -1.03964086, -0.38879422, -0.00000000, - -0.00000000, 0.19439711, -0.00000000, 0.19439711}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.23784519, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.16638267, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.23784519, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -1.16638267, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.03964086, 0.00000000, 0.00000000, - 2.07928173, 0.00000000, -1.03964086, 0.19439711, -0.00000000, - -0.00000000, -0.38879422, -0.00000000, 0.19439711}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.23784519, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -1.16638267, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.03964086, 0.00000000, 0.00000000, - -1.03964086, 0.00000000, 2.07928173, 0.19439711, -0.00000000, - -0.00000000, 0.19439711, -0.00000000, -0.38879422}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.38879422, -0.00000000, -0.00000000, - 0.19439711, -0.00000000, 0.19439711, 1.88622941, 0.00000000, - 0.00000000, -0.94311471, 0.00000000, -0.94311471}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -1.16638267, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 5.65868823, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.16638267, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 5.65868823, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.19439711, -0.00000000, -0.00000000, - -0.38879422, -0.00000000, 0.19439711, -0.94311471, 0.00000000, - 0.00000000, 1.88622941, 0.00000000, -0.94311471}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -1.16638267, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 5.65868823, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.19439711, -0.00000000, -0.00000000, - 0.19439711, -0.00000000, -0.38879422, -0.94311471, 0.00000000, - 0.00000000, -0.94311471, 0.00000000, 1.88622941}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(48): { - tensor_t atom_dm{ - {2.52010565, -1.30230893, 0.00000000, 0.00000000, 0.00000000, - 0.54326346, 0.00000000, 0.00000000, 0.00000000, -0.15808248, - 0.00000000, 0.00000000, 0.00000000, 0.03586006, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.30230893, 3.29203720, 0.00000000, 0.00000000, 0.00000000, - -1.64235619, 0.00000000, 0.00000000, 0.00000000, 0.49161116, - 0.00000000, 0.00000000, 0.00000000, -0.10924909, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.64837241, 0.00000000, 0.00000000, - 0.00000000, -1.39128214, -0.00000000, -0.00000000, 0.00000000, - 0.36288790, 0.00000000, 0.00000000, 0.00000000, 0.04416011, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.64837241, 0.00000000, - 0.00000000, -0.00000000, -1.39128214, -0.00000000, 0.00000000, - 0.00000000, 0.36288790, 0.00000000, 0.00000000, 0.00000000, - 0.04416011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.64837241, - 0.00000000, -0.00000000, -0.00000000, -1.39128214, 0.00000000, - 0.00000000, 0.00000000, 0.36288790, 0.00000000, 0.00000000, - 0.00000000, 0.04416011, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.54326346, -1.64235619, 0.00000000, 0.00000000, 0.00000000, - 3.12489176, 0.00000000, 0.00000000, 0.00000000, -1.10468809, - 0.00000000, 0.00000000, 0.00000000, 0.26615015, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.39128214, -0.00000000, -0.00000000, - 0.00000000, 3.00075423, 0.00000000, 0.00000000, 0.00000000, - -0.95419844, -0.00000000, -0.00000000, 0.00000000, -0.11342716, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.39128214, -0.00000000, - 0.00000000, 0.00000000, 3.00075423, 0.00000000, 0.00000000, - -0.00000000, -0.95419844, -0.00000000, 0.00000000, -0.00000000, - -0.11342716, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.39128214, - 0.00000000, 0.00000000, 0.00000000, 3.00075423, 0.00000000, - -0.00000000, -0.00000000, -0.95419844, 0.00000000, -0.00000000, - -0.00000000, -0.11342716, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.15808248, 0.49161116, 0.00000000, 0.00000000, 0.00000000, - -1.10468809, 0.00000000, 0.00000000, 0.00000000, 2.52599643, - 0.00000000, 0.00000000, 0.00000000, -0.62615600, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.36288790, 0.00000000, 0.00000000, - 0.00000000, -0.95419844, -0.00000000, -0.00000000, 0.00000000, - 2.21398489, 0.00000000, 0.00000000, 0.00000000, 0.19090370, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.36288790, 0.00000000, - 0.00000000, -0.00000000, -0.95419844, -0.00000000, 0.00000000, - 0.00000000, 2.21398489, 0.00000000, 0.00000000, 0.00000000, - 0.19090370, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36288790, - 0.00000000, -0.00000000, -0.00000000, -0.95419844, 0.00000000, - 0.00000000, 0.00000000, 2.21398489, 0.00000000, 0.00000000, - 0.00000000, 0.19090370, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.03586006, -0.10924909, 0.00000000, 0.00000000, 0.00000000, - 0.26615015, 0.00000000, 0.00000000, 0.00000000, -0.62615600, - 0.00000000, 0.00000000, 0.00000000, 2.15526768, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.04416011, 0.00000000, 0.00000000, - 0.00000000, -0.11342716, -0.00000000, -0.00000000, 0.00000000, - 0.19090370, 0.00000000, 0.00000000, 0.00000000, 0.01683761, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.04416011, 0.00000000, - 0.00000000, -0.00000000, -0.11342716, -0.00000000, 0.00000000, - 0.00000000, 0.19090370, 0.00000000, 0.00000000, 0.00000000, - 0.01683761, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04416011, - 0.00000000, -0.00000000, -0.00000000, -0.11342716, 0.00000000, - 0.00000000, 0.00000000, 0.19090370, 0.00000000, 0.00000000, - 0.00000000, 0.01683761, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.10489950, 0.00000000, 0.00000000, - -1.05244975, 0.00000000, -1.05244975, -0.46989670, -0.00000000, - -0.00000000, 0.23494835, -0.00000000, 0.23494835}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.31469851, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.40969011, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.31469851, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -1.40969011, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.05244975, 0.00000000, 0.00000000, - 2.10489950, 0.00000000, -1.05244975, 0.23494835, -0.00000000, - -0.00000000, -0.46989670, -0.00000000, 0.23494835}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.31469851, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -1.40969011, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.05244975, 0.00000000, 0.00000000, - -1.05244975, 0.00000000, 2.10489950, 0.23494835, -0.00000000, - -0.00000000, 0.23494835, -0.00000000, -0.46989670}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.46989670, -0.00000000, -0.00000000, - 0.23494835, -0.00000000, 0.23494835, 2.10489950, 0.00000000, - 0.00000000, -1.05244975, 0.00000000, -1.05244975}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -1.40969011, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.31469851, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.40969011, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 6.31469851, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.23494835, -0.00000000, -0.00000000, - -0.46989670, -0.00000000, 0.23494835, -1.05244975, 0.00000000, - 0.00000000, 2.10489950, 0.00000000, -1.05244975}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -1.40969011, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.31469851, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.23494835, -0.00000000, -0.00000000, - 0.23494835, -0.00000000, -0.46989670, -1.05244975, 0.00000000, - 0.00000000, -1.05244975, 0.00000000, 2.10489950}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(49): { - tensor_t atom_dm{ - {2.52145284, -1.30492263, 0.00000000, 0.00000000, 0.00000000, - 0.53226222, 0.00000000, 0.00000000, 0.00000000, -0.13063336, - 0.00000000, 0.00000000, 0.00000000, 0.03318402, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.30492263, 3.29713241, 0.00000000, 0.00000000, 0.00000000, - -1.60937537, 0.00000000, 0.00000000, 0.00000000, 0.40914244, - 0.00000000, 0.00000000, 0.00000000, -0.10183753, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.65588426, 0.00000000, 0.00000000, - 0.00000000, -1.37835630, -0.00000000, -0.00000000, 0.00000000, - 0.31758317, 0.00000000, 0.00000000, 0.00000000, 0.00197231, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.65588426, 0.00000000, - 0.00000000, -0.00000000, -1.37835630, -0.00000000, 0.00000000, - 0.00000000, 0.31758317, 0.00000000, 0.00000000, 0.00000000, - 0.00197231, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.65588426, - 0.00000000, -0.00000000, -0.00000000, -1.37835630, 0.00000000, - 0.00000000, 0.00000000, 0.31758317, 0.00000000, 0.00000000, - 0.00000000, 0.00197231, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.53226222, -1.60937537, 0.00000000, 0.00000000, 0.00000000, - 2.97934585, 0.00000000, 0.00000000, 0.00000000, -0.86859938, - 0.00000000, 0.00000000, 0.00000000, 0.23383453, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.37835630, -0.00000000, -0.00000000, - 0.00000000, 2.90688458, 0.00000000, 0.00000000, 0.00000000, - -0.81341105, -0.00000000, -0.00000000, 0.00000000, -0.00284350, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.37835630, -0.00000000, - 0.00000000, 0.00000000, 2.90688458, 0.00000000, 0.00000000, - -0.00000000, -0.81341105, -0.00000000, 0.00000000, -0.00000000, - -0.00284350, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.37835630, - 0.00000000, 0.00000000, 0.00000000, 2.90688458, 0.00000000, - -0.00000000, -0.00000000, -0.81341105, 0.00000000, -0.00000000, - -0.00000000, -0.00284350, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.13063336, 0.40914244, 0.00000000, 0.00000000, 0.00000000, - -0.86859938, 0.00000000, 0.00000000, 0.00000000, 2.41548828, - 0.00000000, 0.00000000, 0.00000000, -0.65817512, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.31758317, 0.00000000, 0.00000000, - 0.00000000, -0.81341105, -0.00000000, -0.00000000, 0.00000000, - 2.23812059, 0.00000000, 0.00000000, 0.00000000, -0.06653559, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.31758317, 0.00000000, - 0.00000000, -0.00000000, -0.81341105, -0.00000000, 0.00000000, - 0.00000000, 2.23812059, 0.00000000, 0.00000000, -0.00000000, - -0.06653559, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31758317, - 0.00000000, -0.00000000, -0.00000000, -0.81341105, 0.00000000, - 0.00000000, 0.00000000, 2.23812059, 0.00000000, -0.00000000, - -0.00000000, -0.06653559, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.03318402, -0.10183753, 0.00000000, 0.00000000, 0.00000000, - 0.23383453, 0.00000000, 0.00000000, 0.00000000, -0.65817512, - 0.00000000, 0.00000000, 0.00000000, 2.17937145, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00197231, 0.00000000, 0.00000000, - 0.00000000, -0.00284350, -0.00000000, -0.00000000, 0.00000000, - -0.06653559, -0.00000000, -0.00000000, 0.00000000, 0.36595407, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00197231, 0.00000000, - 0.00000000, -0.00000000, -0.00284350, -0.00000000, 0.00000000, - -0.00000000, -0.06653559, -0.00000000, 0.00000000, 0.00000000, - 0.36595407, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00197231, - 0.00000000, -0.00000000, -0.00000000, -0.00284350, 0.00000000, - -0.00000000, -0.00000000, -0.06653559, 0.00000000, 0.00000000, - 0.00000000, 0.36595407, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.19461168, 0.00000000, 0.00000000, - -1.09730584, 0.00000000, -1.09730584, -0.65352664, -0.00000000, - -0.00000000, 0.32676332, -0.00000000, 0.32676332}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.58383505, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.96057993, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.58383505, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -1.96057993, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.09730584, 0.00000000, 0.00000000, - 2.19461168, 0.00000000, -1.09730584, 0.32676332, -0.00000000, - -0.00000000, -0.65352664, -0.00000000, 0.32676332}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.58383505, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -1.96057993, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.09730584, 0.00000000, 0.00000000, - -1.09730584, 0.00000000, 2.19461168, 0.32676332, -0.00000000, - -0.00000000, 0.32676332, -0.00000000, -0.65352664}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.65352664, -0.00000000, -0.00000000, - 0.32676332, -0.00000000, 0.32676332, 2.19461168, 0.00000000, - 0.00000000, -1.09730584, 0.00000000, -1.09730584}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -1.96057993, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.58383505, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.96057993, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 6.58383505, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.32676332, -0.00000000, -0.00000000, - -0.65352664, -0.00000000, 0.32676332, -1.09730584, 0.00000000, - 0.00000000, 2.19461168, 0.00000000, -1.09730584}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -1.96057993, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.58383505, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.32676332, -0.00000000, -0.00000000, - 0.32676332, -0.00000000, -0.65352664, -1.09730584, 0.00000000, - 0.00000000, -1.09730584, 0.00000000, 2.19461168}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(50): { - tensor_t atom_dm{ - {2.52619768, -1.31685180, 0.00000000, 0.00000000, 0.00000000, - 0.54604850, 0.00000000, 0.00000000, 0.00000000, -0.13968568, - 0.00000000, 0.00000000, 0.00000000, 0.03498348, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.31685180, 3.32845139, 0.00000000, 0.00000000, 0.00000000, - -1.65155815, 0.00000000, 0.00000000, 0.00000000, 0.43804040, - 0.00000000, 0.00000000, 0.00000000, -0.10755555, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.67704024, 0.00000000, 0.00000000, - 0.00000000, -1.41332225, -0.00000000, -0.00000000, 0.00000000, - 0.34588647, 0.00000000, 0.00000000, 0.00000000, -0.01690127, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.67704024, 0.00000000, - 0.00000000, -0.00000000, -1.41332225, -0.00000000, 0.00000000, - 0.00000000, 0.34588647, 0.00000000, 0.00000000, -0.00000000, - -0.01690127, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.67704024, - 0.00000000, -0.00000000, -0.00000000, -1.41332225, 0.00000000, - 0.00000000, 0.00000000, 0.34588647, 0.00000000, -0.00000000, - -0.00000000, -0.01690127, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.54604850, -1.65155815, 0.00000000, 0.00000000, 0.00000000, - 3.03477142, 0.00000000, 0.00000000, 0.00000000, -0.92600088, - 0.00000000, 0.00000000, 0.00000000, 0.24572163, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.41332225, -0.00000000, -0.00000000, - 0.00000000, 2.96223268, 0.00000000, 0.00000000, 0.00000000, - -0.88137693, -0.00000000, -0.00000000, 0.00000000, 0.04510795, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.41332225, -0.00000000, - 0.00000000, 0.00000000, 2.96223268, 0.00000000, 0.00000000, - -0.00000000, -0.88137693, -0.00000000, 0.00000000, 0.00000000, - 0.04510795, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.41332225, - 0.00000000, 0.00000000, 0.00000000, 2.96223268, 0.00000000, - -0.00000000, -0.00000000, -0.88137693, 0.00000000, 0.00000000, - 0.00000000, 0.04510795, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.13968568, 0.43804040, 0.00000000, 0.00000000, 0.00000000, - -0.92600088, 0.00000000, 0.00000000, 0.00000000, 2.44276740, - 0.00000000, 0.00000000, 0.00000000, -0.66045855, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.34588647, 0.00000000, 0.00000000, - 0.00000000, -0.88137693, -0.00000000, -0.00000000, 0.00000000, - 2.30838285, 0.00000000, 0.00000000, 0.00000000, -0.19374615, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.34588647, 0.00000000, - 0.00000000, -0.00000000, -0.88137693, -0.00000000, 0.00000000, - 0.00000000, 2.30838285, 0.00000000, 0.00000000, -0.00000000, - -0.19374615, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34588647, - 0.00000000, -0.00000000, -0.00000000, -0.88137693, 0.00000000, - 0.00000000, 0.00000000, 2.30838285, 0.00000000, -0.00000000, - -0.00000000, -0.19374615, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.03498348, -0.10755555, 0.00000000, 0.00000000, 0.00000000, - 0.24572163, 0.00000000, 0.00000000, 0.00000000, -0.66045855, - 0.00000000, 0.00000000, 0.00000000, 2.17860790, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.01690127, -0.00000000, -0.00000000, - 0.00000000, 0.04510795, 0.00000000, 0.00000000, 0.00000000, - -0.19374615, -0.00000000, -0.00000000, 0.00000000, 0.72967238, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.01690127, -0.00000000, - 0.00000000, 0.00000000, 0.04510795, 0.00000000, 0.00000000, - -0.00000000, -0.19374615, -0.00000000, 0.00000000, 0.00000000, - 0.72967238, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01690127, - 0.00000000, 0.00000000, 0.00000000, 0.04510795, 0.00000000, - -0.00000000, -0.00000000, -0.19374615, 0.00000000, 0.00000000, - 0.00000000, 0.72967238, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.21582876, 0.00000000, 0.00000000, - -1.10791438, 0.00000000, -1.10791438, -0.69154868, -0.00000000, - -0.00000000, 0.34577434, -0.00000000, 0.34577434}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.64748628, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.07464603, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.64748628, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -2.07464603, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.10791438, 0.00000000, 0.00000000, - 2.21582876, 0.00000000, -1.10791438, 0.34577434, -0.00000000, - -0.00000000, -0.69154868, -0.00000000, 0.34577434}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.64748628, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -2.07464603, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.10791438, 0.00000000, 0.00000000, - -1.10791438, 0.00000000, 2.21582876, 0.34577434, -0.00000000, - -0.00000000, 0.34577434, -0.00000000, -0.69154868}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.69154868, -0.00000000, -0.00000000, - 0.34577434, -0.00000000, 0.34577434, 2.21582876, 0.00000000, - 0.00000000, -1.10791438, 0.00000000, -1.10791438}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -2.07464603, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.64748628, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.07464603, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 6.64748628, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.34577434, -0.00000000, -0.00000000, - -0.69154868, -0.00000000, 0.34577434, -1.10791438, 0.00000000, - 0.00000000, 2.21582876, 0.00000000, -1.10791438}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -2.07464603, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.64748628, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.34577434, -0.00000000, -0.00000000, - 0.34577434, -0.00000000, -0.69154868, -1.10791438, 0.00000000, - 0.00000000, -1.10791438, 0.00000000, 2.21582876}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(51): { - tensor_t atom_dm{ - {2.53100916, -1.32911963, 0.00000000, 0.00000000, 0.00000000, - 0.55978121, 0.00000000, 0.00000000, 0.00000000, -0.14679868, - 0.00000000, 0.00000000, 0.00000000, 0.03468773, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.32911963, 3.36112849, 0.00000000, 0.00000000, 0.00000000, - -1.69383399, 0.00000000, 0.00000000, 0.00000000, 0.46102337, - 0.00000000, 0.00000000, 0.00000000, -0.10679399, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.69960875, 0.00000000, 0.00000000, - 0.00000000, -1.44932276, -0.00000000, -0.00000000, 0.00000000, - 0.37149085, 0.00000000, 0.00000000, 0.00000000, -0.03475245, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.69960875, 0.00000000, - 0.00000000, -0.00000000, -1.44932276, -0.00000000, 0.00000000, - 0.00000000, 0.37149085, 0.00000000, 0.00000000, -0.00000000, - -0.03475245, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.69960875, - 0.00000000, -0.00000000, -0.00000000, -1.44932276, 0.00000000, - 0.00000000, 0.00000000, 0.37149085, 0.00000000, -0.00000000, - -0.00000000, -0.03475245, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.55978121, -1.69383399, 0.00000000, 0.00000000, 0.00000000, - 3.08607170, 0.00000000, 0.00000000, 0.00000000, -0.96867957, - 0.00000000, 0.00000000, 0.00000000, 0.24264985, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.44932276, -0.00000000, -0.00000000, - 0.00000000, 3.01597863, 0.00000000, 0.00000000, 0.00000000, - -0.94081124, -0.00000000, -0.00000000, 0.00000000, 0.09006843, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.44932276, -0.00000000, - 0.00000000, 0.00000000, 3.01597863, 0.00000000, 0.00000000, - -0.00000000, -0.94081124, -0.00000000, 0.00000000, 0.00000000, - 0.09006843, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.44932276, - 0.00000000, 0.00000000, 0.00000000, 3.01597863, 0.00000000, - -0.00000000, -0.00000000, -0.94081124, 0.00000000, 0.00000000, - 0.00000000, 0.09006843, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.14679868, 0.46102337, 0.00000000, 0.00000000, 0.00000000, - -0.96867957, 0.00000000, 0.00000000, 0.00000000, 2.44579750, - 0.00000000, 0.00000000, 0.00000000, -0.62363906, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.37149085, 0.00000000, 0.00000000, - 0.00000000, -0.94081124, -0.00000000, -0.00000000, 0.00000000, - 2.36518293, 0.00000000, 0.00000000, 0.00000000, -0.30114990, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.37149085, 0.00000000, - 0.00000000, -0.00000000, -0.94081124, -0.00000000, 0.00000000, - 0.00000000, 2.36518293, 0.00000000, 0.00000000, -0.00000000, - -0.30114990, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.37149085, - 0.00000000, -0.00000000, -0.00000000, -0.94081124, 0.00000000, - 0.00000000, 0.00000000, 2.36518293, 0.00000000, -0.00000000, - -0.00000000, -0.30114990, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.03468773, -0.10679399, 0.00000000, 0.00000000, 0.00000000, - 0.24264985, 0.00000000, 0.00000000, 0.00000000, -0.62363906, - 0.00000000, 0.00000000, 0.00000000, 2.15905471, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.03475245, -0.00000000, -0.00000000, - 0.00000000, 0.09006843, 0.00000000, 0.00000000, 0.00000000, - -0.30114990, -0.00000000, -0.00000000, 0.00000000, 1.08377537, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.03475245, -0.00000000, - 0.00000000, 0.00000000, 0.09006843, 0.00000000, 0.00000000, - -0.00000000, -0.30114990, -0.00000000, 0.00000000, 0.00000000, - 1.08377537, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.03475245, - 0.00000000, 0.00000000, 0.00000000, 0.09006843, 0.00000000, - -0.00000000, -0.00000000, -0.30114990, 0.00000000, 0.00000000, - 0.00000000, 1.08377537, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.23439842, 0.00000000, 0.00000000, - -1.11719921, 0.00000000, -1.11719921, -0.72369845, -0.00000000, - -0.00000000, 0.36184923, -0.00000000, 0.36184923}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.70319525, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.17109536, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.70319525, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -2.17109536, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.11719921, 0.00000000, 0.00000000, - 2.23439842, 0.00000000, -1.11719921, 0.36184923, -0.00000000, - -0.00000000, -0.72369845, -0.00000000, 0.36184923}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.70319525, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -2.17109536, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.11719921, 0.00000000, 0.00000000, - -1.11719921, 0.00000000, 2.23439842, 0.36184923, -0.00000000, - -0.00000000, 0.36184923, -0.00000000, -0.72369845}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.72369845, -0.00000000, -0.00000000, - 0.36184923, -0.00000000, 0.36184923, 2.23439842, 0.00000000, - 0.00000000, -1.11719921, 0.00000000, -1.11719921}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -2.17109536, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.70319525, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.17109536, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 6.70319525, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.36184923, -0.00000000, -0.00000000, - -0.72369845, -0.00000000, 0.36184923, -1.11719921, 0.00000000, - 0.00000000, 2.23439842, 0.00000000, -1.11719921}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -2.17109536, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.70319525, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.36184923, -0.00000000, -0.00000000, - 0.36184923, -0.00000000, -0.72369845, -1.11719921, 0.00000000, - 0.00000000, -1.11719921, 0.00000000, 2.23439842}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(52): { - tensor_t atom_dm{ - {2.53552025, -1.34108011, 0.00000000, 0.00000000, 0.00000000, - 0.57396619, 0.00000000, 0.00000000, 0.00000000, -0.15510028, - 0.00000000, 0.00000000, 0.00000000, 0.03556139, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.34108011, 3.39418834, 0.00000000, 0.00000000, 0.00000000, - -1.73804750, 0.00000000, 0.00000000, 0.00000000, 0.48792289, - 0.00000000, 0.00000000, 0.00000000, -0.10970205, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.72247567, 0.00000000, 0.00000000, - 0.00000000, -1.48636791, -0.00000000, -0.00000000, 0.00000000, - 0.39848849, 0.00000000, 0.00000000, 0.00000000, -0.05327242, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.72247567, 0.00000000, - 0.00000000, -0.00000000, -1.48636791, -0.00000000, 0.00000000, - 0.00000000, 0.39848849, 0.00000000, 0.00000000, -0.00000000, - -0.05327242, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.72247567, - 0.00000000, -0.00000000, -0.00000000, -1.48636791, 0.00000000, - 0.00000000, 0.00000000, 0.39848849, 0.00000000, -0.00000000, - -0.00000000, -0.05327242, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.57396619, -1.73804750, 0.00000000, 0.00000000, 0.00000000, - 3.14278845, 0.00000000, 0.00000000, 0.00000000, -1.02022449, - 0.00000000, 0.00000000, 0.00000000, 0.24801164, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.48636791, -0.00000000, -0.00000000, - 0.00000000, 3.07332542, 0.00000000, 0.00000000, 0.00000000, - -1.00385513, -0.00000000, -0.00000000, 0.00000000, 0.13660788, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.48636791, -0.00000000, - 0.00000000, 0.00000000, 3.07332542, 0.00000000, 0.00000000, - -0.00000000, -1.00385513, -0.00000000, 0.00000000, 0.00000000, - 0.13660788, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.48636791, - 0.00000000, 0.00000000, 0.00000000, 3.07332542, 0.00000000, - -0.00000000, -0.00000000, -1.00385513, 0.00000000, 0.00000000, - 0.00000000, 0.13660788, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.15510028, 0.48792289, 0.00000000, 0.00000000, 0.00000000, - -1.02022449, 0.00000000, 0.00000000, 0.00000000, 2.46568518, - 0.00000000, 0.00000000, 0.00000000, -0.61208681, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.39848849, 0.00000000, 0.00000000, - 0.00000000, -1.00385513, -0.00000000, -0.00000000, 0.00000000, - 2.42325692, 0.00000000, 0.00000000, 0.00000000, -0.40777949, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.39848849, 0.00000000, - 0.00000000, -0.00000000, -1.00385513, -0.00000000, 0.00000000, - 0.00000000, 2.42325692, 0.00000000, 0.00000000, -0.00000000, - -0.40777949, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.39848849, - 0.00000000, -0.00000000, -0.00000000, -1.00385513, 0.00000000, - 0.00000000, 0.00000000, 2.42325692, 0.00000000, -0.00000000, - -0.00000000, -0.40777949, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.03556139, -0.10970205, 0.00000000, 0.00000000, 0.00000000, - 0.24801164, 0.00000000, 0.00000000, 0.00000000, -0.61208681, - 0.00000000, 0.00000000, 0.00000000, 2.15198654, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.05327242, -0.00000000, -0.00000000, - 0.00000000, 0.13660788, 0.00000000, 0.00000000, 0.00000000, - -0.40777949, -0.00000000, -0.00000000, 0.00000000, 1.43983186, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.05327242, -0.00000000, - 0.00000000, 0.00000000, 0.13660788, 0.00000000, 0.00000000, - -0.00000000, -0.40777949, -0.00000000, 0.00000000, 0.00000000, - 1.43983186, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05327242, - 0.00000000, 0.00000000, 0.00000000, 0.13660788, 0.00000000, - -0.00000000, -0.00000000, -0.40777949, 0.00000000, 0.00000000, - 0.00000000, 1.43983186, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.25512256, 0.00000000, 0.00000000, - -1.12756128, 0.00000000, -1.12756128, -0.75850685, -0.00000000, - -0.00000000, 0.37925342, -0.00000000, 0.37925342}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.76536768, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.27552055, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.76536768, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -2.27552055, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.12756128, 0.00000000, 0.00000000, - 2.25512256, 0.00000000, -1.12756128, 0.37925342, -0.00000000, - -0.00000000, -0.75850685, -0.00000000, 0.37925342}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.76536768, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -2.27552055, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.12756128, 0.00000000, 0.00000000, - -1.12756128, 0.00000000, 2.25512256, 0.37925342, -0.00000000, - -0.00000000, 0.37925342, -0.00000000, -0.75850685}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.75850685, -0.00000000, -0.00000000, - 0.37925342, -0.00000000, 0.37925342, 2.25512256, 0.00000000, - 0.00000000, -1.12756128, 0.00000000, -1.12756128}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -2.27552055, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.76536768, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.27552055, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 6.76536768, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.37925342, -0.00000000, -0.00000000, - -0.75850685, -0.00000000, 0.37925342, -1.12756128, 0.00000000, - 0.00000000, 2.25512256, 0.00000000, -1.12756128}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -2.27552055, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.76536768, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.37925342, -0.00000000, -0.00000000, - 0.37925342, -0.00000000, -0.75850685, -1.12756128, 0.00000000, - 0.00000000, -1.12756128, 0.00000000, 2.25512256}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - case(53): { - tensor_t atom_dm{ - {2.54028115, -1.35339678, 0.00000000, 0.00000000, 0.00000000, - 0.58829132, 0.00000000, 0.00000000, 0.00000000, -0.16418248, - 0.00000000, 0.00000000, 0.00000000, 0.03892265, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-1.35339678, 3.42748197, 0.00000000, 0.00000000, 0.00000000, - -1.78237194, 0.00000000, 0.00000000, 0.00000000, 0.51714023, - 0.00000000, 0.00000000, 0.00000000, -0.12034559, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 2.74510269, 0.00000000, 0.00000000, - 0.00000000, -1.52302136, -0.00000000, -0.00000000, 0.00000000, - 0.42651394, 0.00000000, 0.00000000, 0.00000000, -0.07747238, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 2.74510269, 0.00000000, - 0.00000000, -0.00000000, -1.52302136, -0.00000000, 0.00000000, - 0.00000000, 0.42651394, 0.00000000, 0.00000000, -0.00000000, - -0.07747238, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.74510269, - 0.00000000, -0.00000000, -0.00000000, -1.52302136, 0.00000000, - 0.00000000, 0.00000000, 0.42651394, 0.00000000, -0.00000000, - -0.00000000, -0.07747238, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.58829132, -1.78237194, 0.00000000, 0.00000000, 0.00000000, - 3.20031879, 0.00000000, 0.00000000, 0.00000000, -1.07669248, - 0.00000000, 0.00000000, 0.00000000, 0.27046051, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -1.52302136, -0.00000000, -0.00000000, - 0.00000000, 3.13039883, 0.00000000, 0.00000000, 0.00000000, - -1.06909986, -0.00000000, -0.00000000, 0.00000000, 0.19742893, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -1.52302136, -0.00000000, - 0.00000000, 0.00000000, 3.13039883, 0.00000000, 0.00000000, - -0.00000000, -1.06909986, -0.00000000, 0.00000000, 0.00000000, - 0.19742893, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.52302136, - 0.00000000, 0.00000000, 0.00000000, 3.13039883, 0.00000000, - -0.00000000, -0.00000000, -1.06909986, 0.00000000, 0.00000000, - 0.00000000, 0.19742893, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {-0.16418248, 0.51714023, 0.00000000, 0.00000000, 0.00000000, - -1.07669248, 0.00000000, 0.00000000, 0.00000000, 2.51059444, - 0.00000000, 0.00000000, 0.00000000, -0.65087061, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.42651394, 0.00000000, 0.00000000, - 0.00000000, -1.06909986, -0.00000000, -0.00000000, 0.00000000, - 2.49858631, 0.00000000, 0.00000000, 0.00000000, -0.55049885, - -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.42651394, 0.00000000, - 0.00000000, -0.00000000, -1.06909986, -0.00000000, 0.00000000, - 0.00000000, 2.49858631, 0.00000000, 0.00000000, -0.00000000, - -0.55049885, -0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42651394, - 0.00000000, -0.00000000, -0.00000000, -1.06909986, 0.00000000, - 0.00000000, 0.00000000, 2.49858631, 0.00000000, -0.00000000, - -0.00000000, -0.55049885, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.03892265, -0.12034559, 0.00000000, 0.00000000, 0.00000000, - 0.27046051, 0.00000000, 0.00000000, 0.00000000, -0.65087061, - 0.00000000, 0.00000000, 0.00000000, 2.16879856, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.07747238, -0.00000000, -0.00000000, - 0.00000000, 0.19742893, 0.00000000, 0.00000000, 0.00000000, - -0.55049885, -0.00000000, -0.00000000, 0.00000000, 1.81338903, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.07747238, -0.00000000, - 0.00000000, 0.00000000, 0.19742893, 0.00000000, 0.00000000, - -0.00000000, -0.55049885, -0.00000000, 0.00000000, 0.00000000, - 1.81338903, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.07747238, - 0.00000000, 0.00000000, 0.00000000, 0.19742893, 0.00000000, - -0.00000000, -0.00000000, -0.55049885, 0.00000000, 0.00000000, - 0.00000000, 1.81338903, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 2.27375110, 0.00000000, 0.00000000, - -1.13687555, 0.00000000, -1.13687555, -0.78894985, -0.00000000, - -0.00000000, 0.39447492, -0.00000000, 0.39447492}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 6.82125330, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.36684955, - -0.00000000, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.82125330, - 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, - -2.36684955, -0.00000000, -0.00000000, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.13687555, 0.00000000, 0.00000000, - 2.27375110, 0.00000000, -1.13687555, 0.39447492, -0.00000000, - -0.00000000, -0.78894985, -0.00000000, 0.39447492}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 6.82125330, 0.00000000, -0.00000000, -0.00000000, - -0.00000000, -0.00000000, -2.36684955, -0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -1.13687555, 0.00000000, 0.00000000, - -1.13687555, 0.00000000, 2.27375110, 0.39447492, -0.00000000, - -0.00000000, 0.39447492, -0.00000000, -0.78894985}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.78894985, -0.00000000, -0.00000000, - 0.39447492, -0.00000000, 0.39447492, 2.27375110, 0.00000000, - 0.00000000, -1.13687555, 0.00000000, -1.13687555}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -2.36684955, -0.00000000, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.82125330, - 0.00000000, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.36684955, - -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, - 6.82125330, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.39447492, -0.00000000, -0.00000000, - -0.78894985, -0.00000000, 0.39447492, -1.13687555, 0.00000000, - 0.00000000, 2.27375110, 0.00000000, -1.13687555}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, - -0.00000000, -2.36684955, -0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 6.82125330, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, - 0.00000000, 0.00000000, 0.39447492, -0.00000000, -0.00000000, - 0.39447492, -0.00000000, -0.78894985, -1.13687555, 0.00000000, - 0.00000000, -1.13687555, 0.00000000, 2.27375110}}; - atomic_den_t rho(atom_dm, aos); - return atomic_den_pt::wrap_results(rv, rho); - } - default: { - throw std::out_of_range("Atomic Density not available for Z"); - } - } -} - -} // namespace chemcache diff --git a/experimental/src/chemcache/chemcache_experimental_mm.cpp b/experimental/src/chemcache/chemcache_experimental_mm.cpp deleted file mode 100644 index 7fc4e0d0..00000000 --- a/experimental/src/chemcache/chemcache_experimental_mm.cpp +++ /dev/null @@ -1,35 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -#include "atomic_densities/atomic_densities.hpp" -#include "chemcache/chemcache_experimental_mm.hpp" -#include "electronic_configurations/electronic_configurations.hpp" - -namespace chemcache { - -inline void set_defaults(pluginplay::ModuleManager& mm) { - // Default submodules between collections can be set here -} - -void load_experimental_modules(pluginplay::ModuleManager& mm) { - // Add subcollection load calls here - atom_dm_mods::load_modules(mm); - elec_config_mods::load_modules(mm); - - set_defaults(mm); -} - -} // namespace chemcache diff --git a/experimental/src/chemcache/electronic_configurations/electronic_configurations.cpp b/experimental/src/chemcache/electronic_configurations/electronic_configurations.cpp deleted file mode 100644 index 2037afd0..00000000 --- a/experimental/src/chemcache/electronic_configurations/electronic_configurations.cpp +++ /dev/null @@ -1,532 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -/* - * This file is autogenerated by: generate_elec_configs.py - * - * NOTE: Any modifications made in this file will be lost next time - * generate_elec_configs.py is run. - */ - -#include "electronic_configurations.hpp" -#include - -namespace chemcache { - -using elec_config_pt = simde::ElecConfigFromZ; -using elec_config_t = std::vector; - -static constexpr auto module_desc = R"( -Electronic Configurations ---------------------------------- - -This module returns the electron configuration associated with the atomic -number. This module was autogenerated. -)"; - -MODULE_CTOR(elec_configs) { - description(module_desc); - satisfies_property_type(); -} - -MODULE_RUN(elec_configs) { - const auto& [Z] = elec_config_pt::unwrap_inputs(inputs); - auto rv = results(); - - switch(Z) { - case(0): { - elec_config_t elec_config{0, 0, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(1): { - elec_config_t elec_config{1, 0, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(2): { - elec_config_t elec_config{2, 0, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(3): { - elec_config_t elec_config{3, 0, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(4): { - elec_config_t elec_config{4, 0, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(5): { - elec_config_t elec_config{4, 1, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(6): { - elec_config_t elec_config{4, 2, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(7): { - elec_config_t elec_config{4, 3, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(8): { - elec_config_t elec_config{4, 4, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(9): { - elec_config_t elec_config{4, 5, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(10): { - elec_config_t elec_config{4, 6, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(11): { - elec_config_t elec_config{5, 6, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(12): { - elec_config_t elec_config{6, 6, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(13): { - elec_config_t elec_config{6, 7, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(14): { - elec_config_t elec_config{6, 8, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(15): { - elec_config_t elec_config{6, 9, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(16): { - elec_config_t elec_config{6, 10, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(17): { - elec_config_t elec_config{6, 11, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(18): { - elec_config_t elec_config{6, 12, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(19): { - elec_config_t elec_config{7, 12, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(20): { - elec_config_t elec_config{8, 12, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(21): { - elec_config_t elec_config{8, 13, 0, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(22): { - elec_config_t elec_config{8, 12, 2, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(23): { - elec_config_t elec_config{8, 12, 3, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(24): { - elec_config_t elec_config{8, 12, 4, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(25): { - elec_config_t elec_config{6, 12, 7, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(26): { - elec_config_t elec_config{6, 12, 8, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(27): { - elec_config_t elec_config{6, 12, 9, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(28): { - elec_config_t elec_config{6, 12, 10, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(29): { - elec_config_t elec_config{7, 12, 10, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(30): { - elec_config_t elec_config{8, 12, 10, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(31): { - elec_config_t elec_config{8, 13, 10, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(32): { - elec_config_t elec_config{8, 14, 10, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(33): { - elec_config_t elec_config{8, 15, 10, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(34): { - elec_config_t elec_config{8, 16, 10, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(35): { - elec_config_t elec_config{8, 17, 10, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(36): { - elec_config_t elec_config{8, 18, 10, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(37): { - elec_config_t elec_config{9, 18, 10, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(38): { - elec_config_t elec_config{10, 18, 10, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(39): { - elec_config_t elec_config{10, 19, 10, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(40): { - elec_config_t elec_config{10, 18, 12, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(41): { - elec_config_t elec_config{10, 18, 13, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(42): { - elec_config_t elec_config{8, 18, 16, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(43): { - elec_config_t elec_config{8, 18, 17, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(44): { - elec_config_t elec_config{8, 18, 18, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(45): { - elec_config_t elec_config{8, 18, 19, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(46): { - elec_config_t elec_config{8, 18, 20, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(47): { - elec_config_t elec_config{9, 18, 20, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(48): { - elec_config_t elec_config{10, 18, 20, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(49): { - elec_config_t elec_config{10, 19, 20, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(50): { - elec_config_t elec_config{10, 20, 20, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(51): { - elec_config_t elec_config{10, 21, 20, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(52): { - elec_config_t elec_config{10, 22, 20, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(53): { - elec_config_t elec_config{10, 23, 20, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(54): { - elec_config_t elec_config{10, 24, 20, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(55): { - elec_config_t elec_config{11, 24, 20, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(56): { - elec_config_t elec_config{12, 24, 20, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(57): { - elec_config_t elec_config{12, 24, 21, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(58): { - elec_config_t elec_config{12, 24, 22, 0}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(59): { - elec_config_t elec_config{12, 24, 21, 2}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(60): { - elec_config_t elec_config{12, 24, 20, 4}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(61): { - elec_config_t elec_config{12, 24, 20, 5}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(62): { - elec_config_t elec_config{12, 24, 20, 6}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(63): { - elec_config_t elec_config{12, 24, 20, 7}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(64): { - elec_config_t elec_config{11, 24, 20, 9}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(65): { - elec_config_t elec_config{10, 24, 20, 11}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(66): { - elec_config_t elec_config{10, 24, 20, 12}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(67): { - elec_config_t elec_config{10, 24, 20, 13}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(68): { - elec_config_t elec_config{10, 24, 20, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(69): { - elec_config_t elec_config{11, 24, 20, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(70): { - elec_config_t elec_config{12, 24, 20, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(71): { - elec_config_t elec_config{12, 25, 20, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(72): { - elec_config_t elec_config{12, 24, 22, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(73): { - elec_config_t elec_config{12, 24, 23, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(74): { - elec_config_t elec_config{10, 24, 26, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(75): { - elec_config_t elec_config{10, 24, 27, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(76): { - elec_config_t elec_config{10, 24, 28, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(77): { - elec_config_t elec_config{10, 24, 29, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(78): { - elec_config_t elec_config{10, 24, 30, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(79): { - elec_config_t elec_config{11, 24, 30, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(80): { - elec_config_t elec_config{12, 24, 30, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(81): { - elec_config_t elec_config{12, 25, 30, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(82): { - elec_config_t elec_config{12, 26, 30, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(83): { - elec_config_t elec_config{12, 27, 30, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(84): { - elec_config_t elec_config{12, 28, 30, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(85): { - elec_config_t elec_config{12, 29, 30, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(86): { - elec_config_t elec_config{12, 30, 30, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(87): { - elec_config_t elec_config{13, 30, 30, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(88): { - elec_config_t elec_config{14, 30, 30, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(89): { - elec_config_t elec_config{14, 30, 31, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(90): { - elec_config_t elec_config{14, 30, 32, 14}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(91): { - elec_config_t elec_config{14, 30, 30, 17}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(92): { - elec_config_t elec_config{14, 30, 30, 18}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(93): { - elec_config_t elec_config{14, 30, 30, 19}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(94): { - elec_config_t elec_config{13, 30, 30, 21}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(95): { - elec_config_t elec_config{12, 30, 30, 23}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(96): { - elec_config_t elec_config{12, 30, 30, 24}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(97): { - elec_config_t elec_config{12, 30, 30, 25}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(98): { - elec_config_t elec_config{12, 30, 30, 26}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(99): { - elec_config_t elec_config{12, 30, 30, 27}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(100): { - elec_config_t elec_config{12, 30, 30, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(101): { - elec_config_t elec_config{13, 30, 30, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(102): { - elec_config_t elec_config{14, 30, 30, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(103): { - elec_config_t elec_config{14, 30, 31, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(104): { - elec_config_t elec_config{14, 30, 32, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(105): { - elec_config_t elec_config{14, 30, 33, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(106): { - elec_config_t elec_config{12, 30, 36, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(107): { - elec_config_t elec_config{12, 30, 37, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(108): { - elec_config_t elec_config{12, 30, 38, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(109): { - elec_config_t elec_config{12, 30, 39, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(110): { - elec_config_t elec_config{12, 30, 40, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(111): { - elec_config_t elec_config{13, 30, 40, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(112): { - elec_config_t elec_config{14, 30, 40, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(113): { - elec_config_t elec_config{14, 31, 40, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(114): { - elec_config_t elec_config{14, 32, 40, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(115): { - elec_config_t elec_config{14, 33, 40, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(116): { - elec_config_t elec_config{14, 34, 40, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(117): { - elec_config_t elec_config{14, 35, 40, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - case(118): { - elec_config_t elec_config{14, 36, 40, 28}; - return elec_config_pt::wrap_results(rv, elec_config); - } - default: { - throw std::out_of_range("Atomic Density not available for Z"); - } - } -} - -} // namespace chemcache diff --git a/experimental/src/chemcache/electronic_configurations/electronic_configurations.hpp b/experimental/src/chemcache/electronic_configurations/electronic_configurations.hpp deleted file mode 100644 index 873a6f51..00000000 --- a/experimental/src/chemcache/electronic_configurations/electronic_configurations.hpp +++ /dev/null @@ -1,40 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -#pragma once -#include - -namespace chemcache { - -// Module declarations will go here -DECLARE_MODULE(elec_configs); - -namespace elec_config_mods { - -inline void set_defaults(pluginplay::ModuleManager& mm) { - // Default submodules within this subcollection will be set here -} - -inline void load_modules(pluginplay::ModuleManager& mm) { - // Modules will be added to the ModuleManager here - mm.add_module("Elec Config from Z"); - - set_defaults(mm); -} - -} // namespace elec_config_mods - -} // namespace chemcache diff --git a/experimental/tests/unit_tests/atomic_densities/atomic_densities.cpp b/experimental/tests/unit_tests/atomic_densities/atomic_densities.cpp deleted file mode 100644 index 73331059..00000000 --- a/experimental/tests/unit_tests/atomic_densities/atomic_densities.cpp +++ /dev/null @@ -1,98 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -#include "chemcache/chemcache.hpp" -#include -#include - -using atomic_basis_pt = simde::AtomicBasisSetFromZ; -using atomic_basis_t = simde::type::atomic_basis_set; -using cg_t = simde::type::contracted_gaussian; -using atomic_den_pt = simde::AtomDenFromZ; -using atomic_den_t = simde::type::el_density; -using tensor_t = simde::type::tensor; -using ao_bs_t = simde::type::ao_basis_set; -using aos_t = simde::type::ao_space; -using doubles_t = std::vector; - -using Catch::Matchers::Message; - -TEST_CASE("Atomic Densities") { - pluginplay::ModuleManager mm; - chemcache::load_modules(mm); - auto& atom_dm_mod = mm.at("sto-3g atomic dm"); - - SECTION("sto-3g Hydrogen") { - auto rho = atom_dm_mod.run_as(1ul); - - doubles_t cs{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}; - doubles_t es{3.4252509140e+00, 6.2391372980e-01, 1.6885540400e-01}; - cg_t cg(cs.begin(), cs.end(), es.begin(), es.end(), 0.0, 0.0, 0.0); - - atomic_basis_t corr_bs("sto-3g", 1, 0.0, 0.0, 0.0); - corr_bs.add_shell(chemist::ShellType::pure, 0, cg); - - ao_bs_t ao_bs; - ao_bs.add_center(corr_bs); - - tensor_t corr_dm{1.00000000}; - aos_t corr_aos(ao_bs); - - atomic_den_t corr_rho(corr_dm, corr_aos); - - REQUIRE(rho == corr_rho); - } - - SECTION("sto-3g Oxygen") { - auto rho = atom_dm_mod.run_as(8ul); - - doubles_t cs0{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}; - doubles_t es0{1.3070932140e+02, 2.3808866050e+01, 6.4436083130e+00}; - cg_t cg0(cs0.begin(), cs0.end(), es0.begin(), es0.end(), 0.0, 0.0, 0.0); - doubles_t cs1{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}; - doubles_t es1{5.0331513190e+00, 1.1695961250e+00, 3.8038896000e-01}; - cg_t cg1(cs1.begin(), cs1.end(), es1.begin(), es1.end(), 0.0, 0.0, 0.0); - doubles_t cs2{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}; - doubles_t es2{5.0331513190e+00, 1.1695961250e+00, 3.8038896000e-01}; - cg_t cg2(cs2.begin(), cs2.end(), es2.begin(), es2.end(), 0.0, 0.0, 0.0); - - atomic_basis_t corr_bs("sto-3g", 8, 0.0, 0.0, 0.0); - corr_bs.add_shell(chemist::ShellType::pure, 0, cg0); - corr_bs.add_shell(chemist::ShellType::pure, 0, cg1); - corr_bs.add_shell(chemist::ShellType::pure, 1, cg2); - - ao_bs_t ao_bs; - ao_bs.add_center(corr_bs); - - tensor_t corr_dm{ - {2.11870860, -0.50150667, 0.00000000, 0.00000000, 0.00000000}, - {-0.50150667, 2.11870860, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.33333333, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.33333333, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.33333333}}; - aos_t corr_aos(ao_bs); - - atomic_den_t corr_rho(corr_dm, corr_aos); - - REQUIRE(rho == corr_rho); - } - - SECTION("Out of Range") { - REQUIRE_THROWS_MATCHES(atom_dm_mod.run_as(1000ul), - std::out_of_range, - Message("Basis Set not available for Z")); - } -} diff --git a/experimental/tests/unit_tests/electronic_configurations/electronic_configurations.cpp b/experimental/tests/unit_tests/electronic_configurations/electronic_configurations.cpp deleted file mode 100644 index 2bfb818a..00000000 --- a/experimental/tests/unit_tests/electronic_configurations/electronic_configurations.cpp +++ /dev/null @@ -1,48 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -#include "chemcache/chemcache.hpp" -#include -#include - -using elec_config_pt = simde::ElecConfigFromZ; -using elec_config_t = std::vector; - -using Catch::Matchers::Message; - -TEST_CASE("Electronic Configurations") { - pluginplay::ModuleManager mm; - chemcache::load_modules(mm); - auto& elec_config_mod = mm.at("Elec Config from Z"); - - SECTION("Hydrogen") { - auto rv = elec_config_mod.run_as(1ul); - elec_config_t corr{1, 0, 0, 0}; - REQUIRE(rv == corr); - } - - SECTION("Oxygen") { - auto rv = elec_config_mod.run_as(8ul); - elec_config_t corr{4, 4, 0, 0}; - REQUIRE(rv == corr); - } - - SECTION("Out of Range") { - REQUIRE_THROWS_MATCHES(elec_config_mod.run_as(1000ul), - std::out_of_range, - Message("Atomic Density not available for Z")); - } -}