Committing clang-format changes

Author: Clang Robot

include/macis/asci/alpha_constraint.hpp

@@ -5,38 +5,34 @@ namespace macis {
 
 template <typename WfnTraits>
 class alpha_constraint {
-
-public:
-  using wfn_traits      = WfnTraits;
-  using wfn_type        = typename WfnTraits::wfn_type;
-  using spin_wfn_type   = spin_wfn_t<wfn_type>;
+ public:
+  using wfn_traits = WfnTraits;
+  using wfn_type = typename WfnTraits::wfn_type;
+  using spin_wfn_type = spin_wfn_t<wfn_type>;
   using spin_wfn_traits = wavefunction_traits<spin_wfn_type>;
   using constraint_type = spin_wfn_type;
 
-private:
+ private:
   constraint_type C_;
   constraint_type B_;
-  uint32_t        C_min_;
-  uint32_t        count_;
-
-public:
+  uint32_t C_min_;
+  uint32_t count_;
 
-  alpha_constraint(constraint_type C, constraint_type B, uint32_t C_min) :
-    C_(C), B_(B), C_min_(C_min), count_(spin_wfn_traits::count(C)) {}
+ public:
+  alpha_constraint(constraint_type C, constraint_type B, uint32_t C_min)
+      : C_(C), B_(B), C_min_(C_min), count_(spin_wfn_traits::count(C)) {}
 
   alpha_constraint(const alpha_constraint&) = default;
   alpha_constraint& operator=(const alpha_constraint&) = default;
 
   alpha_constraint(alpha_constraint&& other) noexcept = default;
   alpha_constraint& operator=(alpha_constraint&&) noexcept = default;
-  
 
-  inline auto C()     const { return C_;     }
-  inline auto B()     const { return B_;     }
+  inline auto C() const { return C_; }
+  inline auto B() const { return B_; }
   inline auto C_min() const { return C_min_; }
   inline auto count() const { return count_; }
 
-
   inline spin_wfn_type c_mask_union(spin_wfn_type state) const {
     return state & C_;
   }
@@ -58,13 +54,9 @@ class alpha_constraint {
 
   template <typename WfnType>
   inline bool satisfies_constraint(WfnType state) const {
-    return overlap(state) == count_ and 
+    return overlap(state) == count_ and
            spin_wfn_traits::count(symmetric_difference(state) >> C_min_) == 0;
   }
-
-
-
 };
 
-
-}
+}  // namespace macis

include/macis/asci/determinant_contributions.hpp

@@ -25,7 +25,6 @@ struct asci_contrib {
 template <typename WfnT>
 using asci_contrib_container = std::vector<asci_contrib<WfnT>>;
 
-
 template <Spin Sigma, typename WfnType, typename SpinWfnType>
 void append_singles_asci_contributions(
     double coeff, WfnType state_full, SpinWfnType state_same,
@@ -52,7 +51,8 @@ void append_singles_asci_contributions(
       if(std::abs(h_el) < h_el_tol) continue;
 
       // Calculate Excited Determinant
-      auto ex_det = wfn_traits::template single_excitation_no_check<Sigma>(state_full, i, a);
+      auto ex_det = wfn_traits::template single_excitation_no_check<Sigma>(
+          state_full, i, a);
 
       // Calculate Excitation Sign in a Canonical Way
       auto sign = single_excitation_sign(state_same, a, i);
@@ -72,10 +72,10 @@ void append_singles_asci_contributions(
 template <Spin Sigma, typename WfnType, typename SpinWfnType>
 void append_ss_doubles_asci_contributions(
     double coeff, WfnType state_full, SpinWfnType state_same,
-    SpinWfnType state_other,
-    const std::vector<uint32_t>& ss_occ, const std::vector<uint32_t>& vir,
-    const std::vector<uint32_t>& os_occ, const double* eps_same,
-    const double* G, size_t LDG, double h_el_tol, double root_diag, double E0,
+    SpinWfnType state_other, const std::vector<uint32_t>& ss_occ,
+    const std::vector<uint32_t>& vir, const std::vector<uint32_t>& os_occ,
+    const double* eps_same, const double* G, size_t LDG, double h_el_tol,
+    double root_diag, double E0,
     const HamiltonianGeneratorBase<double>& ham_gen,
     asci_contrib_container<WfnType>& asci_contributions) {
   using wfn_traits = wavefunction_traits<WfnType>;
@@ -114,14 +114,16 @@ void append_ss_doubles_asci_contributions(
           // TODO: Can this be made faster since the orbital indices are known
           //       in advance?
           // Compute excited determinant (spin)
-          const auto full_ex_spin = spin_wfn_traits::double_excitation_no_check(SpinWfnType(0), i,j,a,b);
+          const auto full_ex_spin = spin_wfn_traits::double_excitation_no_check(
+              SpinWfnType(0), i, j, a, b);
           const auto ex_det_spin = state_same ^ full_ex_spin;
 
           // Calculate the sign in a canonical way
           double sign = doubles_sign(state_same, ex_det_spin, full_ex_spin);
 
           // Calculate full excited determinant
-          auto ex_det = wfn_traits::template from_spin<Sigma>(ex_det_spin, state_other);
+          auto ex_det =
+              wfn_traits::template from_spin<Sigma>(ex_det_spin, state_other);
 #endif
 
           // Update sign of matrix element
@@ -148,7 +150,8 @@ void append_os_doubles_asci_contributions(
     const std::vector<uint32_t>& vir_alpha,
     const std::vector<uint32_t>& vir_beta, const double* eps_alpha,
     const double* eps_beta, const double* V, size_t LDV, double h_el_tol,
-    double root_diag, double E0, const HamiltonianGeneratorBase<double>& ham_gen,
+    double root_diag, double E0,
+    const HamiltonianGeneratorBase<double>& ham_gen,
     asci_contrib_container<WfnType>& asci_contributions) {
   using wfn_traits = wavefunction_traits<WfnType>;
   const size_t LDV2 = LDV * LDV;
@@ -166,10 +169,13 @@ void append_os_doubles_asci_contributions(
 
           double sign_beta = single_excitation_sign(state_beta, b, j);
           double sign = sign_alpha * sign_beta;
-          //auto ex_det = state_full;
-          //ex_det.flip(a).flip(i).flip(j + N).flip(b + N);
-          auto ex_det = wfn_traits::template single_excitation_no_check<Spin::Alpha>(state_full, a, i);
-          ex_det = wfn_traits::template single_excitation_no_check<Spin::Beta>(ex_det, b, j);
+          // auto ex_det = state_full;
+          // ex_det.flip(a).flip(i).flip(j + N).flip(b + N);
+          auto ex_det =
+              wfn_traits::template single_excitation_no_check<Spin::Alpha>(
+                  state_full, a, i);
+          ex_det = wfn_traits::template single_excitation_no_check<Spin::Beta>(
+              ex_det, b, j);
           auto h_el = sign * V_aibj;
 
           // Evaluate fast diagonal element

include/macis/asci/determinant_search.hpp

@@ -72,7 +72,7 @@ asci_contrib_container<wfn_t<N>> asci_contributions_standard(
     // Alias state data
     auto state = *(cdets_begin + i);
     auto state_alpha = wfn_traits::alpha_string(state);
-    auto state_beta  = wfn_traits::beta_string(state);
+    auto state_beta = wfn_traits::beta_string(state);
     auto coeff = C[i];
 
     // Get occupied and virtual indices
@@ -150,10 +150,11 @@ asci_contrib_container<wfn_t<N>> asci_contributions_constraint(
     wavefunction_iterator_t<N> cdets_end, const double E_ASCI,
     const std::vector<double>& C, size_t norb, const double* T_pq,
     const double* G_red, const double* V_red, const double* G_pqrs,
-    const double* V_pqrs, HamiltonianGenerator<wfn_t<N>>& ham_gen, MPI_Comm comm) {
+    const double* V_pqrs, HamiltonianGenerator<wfn_t<N>>& ham_gen,
+    MPI_Comm comm) {
   using clock_type = std::chrono::high_resolution_clock;
   using duration_type = std::chrono::duration<double, std::milli>;
-  using wfn_traits    = wavefunction_traits<wfn_t<N>>;
+  using wfn_traits = wavefunction_traits<wfn_t<N>>;
   using spin_wfn_type = spin_wfn_t<wfn_t<N>>;
   using spin_wfn_traits = wavefunction_traits<spin_wfn_type>;
 
@@ -294,9 +295,9 @@ asci_contrib_container<wfn_t<N>> asci_contributions_constraint(
         const auto& occ_beta = bcd.occ_beta;
         const auto& orb_ens_alpha = bcd.orb_ens_alpha;
         generate_constraint_singles_contributions_ss(
-            coeff, det|beta, con, occ_alpha, occ_beta,
-            orb_ens_alpha.data(), T_pq, norb, G_red, norb, V_red, norb,
-            h_el_tol, h_diag, E_ASCI, ham_gen, asci_pairs);
+            coeff, det | beta, con, occ_alpha, occ_beta, orb_ens_alpha.data(),
+            T_pq, norb, G_red, norb, V_red, norb, h_el_tol, h_diag, E_ASCI,
+            ham_gen, asci_pairs);
       }
 
       // AAAA excitations
@@ -307,9 +308,8 @@ asci_contrib_container<wfn_t<N>> asci_contributions_constraint(
         const auto& occ_beta = bcd.occ_beta;
         const auto& orb_ens_alpha = bcd.orb_ens_alpha;
         generate_constraint_doubles_contributions_ss(
-            coeff, det|beta, con, occ_alpha, occ_beta,
-            orb_ens_alpha.data(), G_pqrs, norb, h_el_tol, h_diag, E_ASCI,
-            ham_gen, asci_pairs);
+            coeff, det | beta, con, occ_alpha, occ_beta, orb_ens_alpha.data(),
+            G_pqrs, norb, h_el_tol, h_diag, E_ASCI, ham_gen, asci_pairs);
       }
 
       // AABB excitations
@@ -322,7 +322,7 @@ asci_contrib_container<wfn_t<N>> asci_contributions_constraint(
         const auto& orb_ens_alpha = bcd.orb_ens_alpha;
         const auto& orb_ens_beta = bcd.orb_ens_beta;
         generate_constraint_doubles_contributions_os(
-            coeff, det|beta, con, occ_alpha, occ_beta, vir_beta,
+            coeff, det | beta, con, occ_alpha, occ_beta, vir_beta,
             orb_ens_alpha.data(), orb_ens_beta.data(), V_pqrs, norb, h_el_tol,
             h_diag, E_ASCI, ham_gen, asci_pairs);
       }
@@ -340,7 +340,7 @@ asci_contrib_container<wfn_t<N>> asci_contributions_constraint(
 
           const auto state = det | beta;
           const auto state_alpha = wfn_traits::alpha_string(state);
-          const auto state_beta  = wfn_traits::beta_string(beta);
+          const auto state_beta = wfn_traits::beta_string(beta);
           // BB Excitations
           append_singles_asci_contributions<Spin::Beta>(
               coeff, state, state_beta, occ_beta, vir_beta, occ_alpha,
@@ -349,9 +349,9 @@ asci_contrib_container<wfn_t<N>> asci_contributions_constraint(
 
           // BBBB Excitations
           append_ss_doubles_asci_contributions<Spin::Beta>(
-              coeff, state, state_beta, state_alpha, occ_beta, vir_beta, occ_alpha,
-              eps_beta.data(), G_pqrs, norb, h_el_tol, h_diag, E_ASCI, ham_gen,
-              asci_pairs);
+              coeff, state, state_beta, state_alpha, occ_beta, vir_beta,
+              occ_alpha, eps_beta.data(), G_pqrs, norb, h_el_tol, h_diag,
+              E_ASCI, ham_gen, asci_pairs);
 
         }  // Beta Loop
       }    // Triplet Check

include/macis/asci/iteration.hpp

@@ -8,8 +8,8 @@
 
 #pragma once
 #include <macis/asci/determinant_search.hpp>
-#include <macis/solvers/selected_ci_diag.hpp>
 #include <macis/mcscf/mcscf.hpp>
+#include <macis/solvers/selected_ci_diag.hpp>
 
 namespace macis {