Merge branch 'feature/pt2' of github.com:wavefunction91/MACIS into feature/pt2

Author: wavefunction91

include/macis/asci/determinant_contributions.hpp

@@ -18,7 +18,7 @@ struct asci_contrib {
   WfnT state;
   double c_times_matel;
   double h_diag;
- 
+
   auto rv() const { return c_times_matel / h_diag; }
 };
 
@@ -61,7 +61,7 @@ void append_singles_asci_contributions(
       // Calculate fast diagonal matrix element
       auto h_diag =
           ham_gen.fast_diag_single(eps_same[i], eps_same[a], i, a, root_diag);
-      //h_el /= (E0 - h_diag);
+      // h_el /= (E0 - h_diag);
 
       // Append to return values
       asci_contributions.push_back({ex_det, coeff * h_el, E0 - h_diag});
@@ -131,7 +131,7 @@ void append_ss_doubles_asci_contributions(
           auto h_diag =
               ham_gen.fast_diag_ss_double(eps_same[i], eps_same[j], eps_same[a],
                                           eps_same[b], i, j, a, b, root_diag);
-          //h_el /= (E0 - h_diag);
+          // h_el /= (E0 - h_diag);
 
           // Append {det, c*h_el}
           asci_contributions.push_back({ex_det, coeff * h_el, E0 - h_diag});
@@ -176,7 +176,7 @@ void append_os_doubles_asci_contributions(
           auto h_diag = ham_gen.fast_diag_os_double(eps_alpha[i], eps_beta[j],
                                                     eps_alpha[a], eps_beta[b],
                                                     i, j, a, b, root_diag);
-          //h_el /= (E0 - h_diag);
+          // h_el /= (E0 - h_diag);
 
           asci_contributions.push_back({ex_det, coeff * h_el, E0 - h_diag});
         }  // BJ loop

include/macis/asci/determinant_search.hpp

@@ -534,7 +534,7 @@ std::vector<wfn_t<N>> asci_search(
   // Finalize scores
   for(auto& x : asci_pairs) {
     x.c_times_matel = -std::abs(x.c_times_matel);
-    x.h_diag        =  std::abs(x.h_diag);
+    x.h_diag = std::abs(x.h_diag);
   }
 
   // Insert all dets with their coefficients as seeds

include/macis/asci/determinant_sort.hpp

@@ -108,7 +108,8 @@ void keep_only_largest_copy_asci_pairs(
 
     // Keep only max value
     else {
-      cur_it->c_times_matel = std::max(cur_it->c_times_matel, it->c_times_matel);
+      cur_it->c_times_matel =
+          std::max(cur_it->c_times_matel, it->c_times_matel);
     }
   }
 

include/macis/asci/mask_constraints.hpp

@@ -225,11 +225,11 @@ void generate_constraint_singles_contributions_ss(
   const size_t LDV2 = LDV * LDV;
   for(int ii = 0; ii < no; ++ii) {
     const auto i = fls(o);
-    o.flip(i); // Disable "i"-bit so it's not used in FLS next iteration
+    o.flip(i);  // Disable "i"-bit so it's not used in FLS next iteration
     auto v_cpy = v;
     for(int aa = 0; aa < nv; ++aa) {
       const auto a = fls(v_cpy);
-      v_cpy.flip(a); // Disable "a"-bit so it's not used in FLS next iteration
+      v_cpy.flip(a);  // Disable "a"-bit so it's not used in FLS next iteration
 
       double h_el = T_pq[a + i * LDT];
       const double* G_ov = G_kpq + a * LDG + i * LDG2;
@@ -250,7 +250,7 @@ void generate_constraint_singles_contributions_ss(
 
       // Compute Fast Diagonal Matrix Element
       auto h_diag = ham_gen.fast_diag_single(eps[i], eps[a], i, a, root_diag);
-      //h_el /= (E0 - h_diag);
+      // h_el /= (E0 - h_diag);
 
       asci_contributions.push_back({ex_det, coeff * h_el, E0 - h_diag});
     }
@@ -305,7 +305,7 @@ void generate_constraint_doubles_contributions_ss(
       // Evaluate fast diagonal matrix element
       auto h_diag = ham_gen.fast_diag_ss_double(eps[i], eps[j], eps[a], eps[b],
                                                 i, j, a, b, root_diag);
-      //h_el /= (E0 - h_diag);
+      // h_el /= (E0 - h_diag);
 
       asci_contributions.push_back({full_ex, coeff * h_el, E0 - h_diag});
     }
@@ -366,7 +366,7 @@ void generate_constraint_doubles_contributions_os(
           auto h_diag =
               ham_gen.fast_diag_os_double(eps_same[i], eps_othr[j], eps_same[a],
                                           eps_othr[b], i, j, a, b, root_diag);
-          //h_el /= (E0 - h_diag);
+          // h_el /= (E0 - h_diag);
 
           asci_contributions.push_back({ex_det, coeff * h_el, E0 - h_diag});
         }  // BJ

tests/standalone_driver.cxx

@@ -15,8 +15,8 @@
 #include <iomanip>
 #include <iostream>
 #include <macis/asci/grow.hpp>
-#include <macis/asci/refine.hpp>
 #include <macis/asci/pt2.hpp>
+#include <macis/asci/refine.hpp>
 #include <macis/hamiltonian_generator/double_loop.hpp>
 #include <macis/util/detail/rdm_files.hpp>
 #include <macis/util/fcidump.hpp>
@@ -384,9 +384,10 @@ int main(int argc, char** argv) {
         }
 #endif
         if(pt2) {
-          EPT2 = macis::asci_pt2_constraint( dets.begin(), dets.end(), E0 -(E_inactive + E_core), C, n_active,
-            ham_gen.T(), ham_gen.G_red(), ham_gen.V_red(),ham_gen.G(), ham_gen.V(), 
-            ham_gen MACIS_MPI_CODE(, MPI_COMM_WORLD));
+          EPT2 = macis::asci_pt2_constraint(
+              dets.begin(), dets.end(), E0 - (E_inactive + E_core), C, n_active,
+              ham_gen.T(), ham_gen.G_red(), ham_gen.V_red(), ham_gen.G(),
+              ham_gen.V(), ham_gen MACIS_MPI_CODE(, MPI_COMM_WORLD));
         }
       }
 
@@ -397,8 +398,7 @@ int main(int argc, char** argv) {
         console->info("E(CI+PT2) = {:.12f} Eh", E0 + EPT2);
       }
 
-
-    // MCSCF
+      // MCSCF
     } else if(job == Job::MCSCF) {
       // Possibly read active RDMs
       if(rdm_fname.size()) {