Committing clang-format changes

wavefunction91 · Aug 17, 2023 · 5e9f7fe · 5e9f7fe
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Showing 6 changed files with 128 additions and 126 deletions.
diff --git a/include/macis/asci/determinant_contributions.hpp b/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; }
 };
 
@@ -60,7 +60,7 @@ 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});
@@ -113,7 +113,7 @@ 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});
@@ -155,7 +155,7 @@ 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

diff --git a/include/macis/asci/determinant_search.hpp b/include/macis/asci/determinant_search.hpp
@@ -529,7 +529,7 @@ 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

diff --git a/include/macis/asci/determinant_sort.hpp b/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);
     }
   }
 

diff --git a/include/macis/asci/mask_constraints.hpp b/include/macis/asci/mask_constraints.hpp
@@ -258,11 +258,11 @@ 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;
@@ -283,7 +283,7 @@ 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});
     }
@@ -336,7 +336,7 @@ 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});
     }
@@ -394,7 +394,7 @@ 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

diff --git a/include/macis/asci/pt2.hpp b/include/macis/asci/pt2.hpp
@@ -12,21 +12,20 @@
 
 namespace macis {
 
-
 template <size_t N>
-double asci_pt2_constraint(
-    wavefunction_iterator_t<N> cdets_begin, 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<N>& ham_gen,
-    MPI_Comm comm) {
-
+double asci_pt2_constraint(wavefunction_iterator_t<N> cdets_begin,
+                           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<N>& ham_gen, MPI_Comm comm) {
   using clock_type = std::chrono::high_resolution_clock;
   using duration_type = std::chrono::duration<double, std::milli>;
 
   auto logger = spdlog::get("asci_search");
   const size_t ncdets = std::distance(cdets_begin, cdets_end);
-  std::cout << "NDETS PT = " << ncdets <<  " " << C.size() << std::endl;
+  std::cout << "NDETS PT = " << ncdets << " " << C.size() << std::endl;
   std::cout << "PT E0    = " << E_ASCI << std::endl;
 
   std::vector<uint32_t> occ_alpha, vir_alpha;
@@ -105,9 +104,8 @@ double asci_pt2_constraint(
   logger->info("  * NS = {} ND = {}", n_sing_alpha, n_doub_alpha);
 
   auto gen_c_st = clock_type::now();
-  auto constraints =
-      dist_constraint_general(0, norb,
-                              n_sing_alpha, n_doub_alpha, uniq_alpha_wfn, comm);
+  auto constraints = dist_constraint_general(
+      0, norb, n_sing_alpha, n_doub_alpha, uniq_alpha_wfn, comm);
   auto gen_c_en = clock_type::now();
   duration_type gen_c_dur = gen_c_en - gen_c_st;
   logger->info("  * GEN_DUR = {:.2e} ms", gen_c_dur.count());
@@ -119,113 +117,116 @@ double asci_pt2_constraint(
                                        ));
   double EPT2 = 0.0;
 
-  // Process ASCI pair contributions for each constraint
-  #pragma omp parallel 
+// Process ASCI pair contributions for each constraint
+#pragma omp parallel
   {
-  asci_contrib_container<wfn_t<N>> asci_pairs;
-  asci_pairs.reserve(max_size);
-  #pragma omp for reduction(+:EPT2)
-  for(size_t ic = 0; ic < constraints.size(); ++ic) {
-    const auto& con = constraints[ic];
-    //std::cout << std::distance(&constraints[0], &con) << "/" << constraints.size() << std::endl;
-    const double h_el_tol = 1e-16;
-    const auto& [C, B, C_min] = con;
-    wfn_t<N> O = full_mask<N>(norb);
-
-    // Loop over unique alpha strings
-    for(size_t i_alpha = 0; i_alpha < nuniq_alpha; ++i_alpha) {
-      const auto& det = uniq_alpha_wfn[i_alpha];
-      const auto occ_alpha = bits_to_indices(det);
-
-      // AA excitations
-      for(const auto& bcd : uad[i_alpha].bcd) {
-        const auto& beta = bcd.beta_string;
-        const auto& coeff = bcd.coeff;
-        const auto& h_diag = bcd.h_diag;
-        const auto& occ_beta = bcd.occ_beta;
-        const auto& orb_ens_alpha = bcd.orb_ens_alpha;
-        generate_constraint_singles_contributions_ss(
-            coeff, det, C, O, B, beta, 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
-      for(const auto& bcd : uad[i_alpha].bcd) {
-        const auto& beta = bcd.beta_string;
-        const auto& coeff = bcd.coeff;
-        const auto& h_diag = bcd.h_diag;
-        const auto& occ_beta = bcd.occ_beta;
-        const auto& orb_ens_alpha = bcd.orb_ens_alpha;
-        generate_constraint_doubles_contributions_ss(
-            coeff, det, C, O, B, beta, occ_alpha, occ_beta,
-            orb_ens_alpha.data(), G_pqrs, norb, h_el_tol, h_diag, E_ASCI,
-            ham_gen, asci_pairs);
-      }
-
-      // AABB excitations
-      for(const auto& bcd : uad[i_alpha].bcd) {
-        const auto& beta = bcd.beta_string;
-        const auto& coeff = bcd.coeff;
-        const auto& h_diag = bcd.h_diag;
-        const auto& occ_beta = bcd.occ_beta;
-        const auto& vir_beta = bcd.vir_beta;
-        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, C, O, B, beta, 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);
-      }
-
-      // If the alpha determinant satisfies the constraint,
-      // append BB and BBBB excitations
-      if(satisfies_constraint(det, C, C_min)) {
+    asci_contrib_container<wfn_t<N>> asci_pairs;
+    asci_pairs.reserve(max_size);
+#pragma omp for reduction(+ : EPT2)
+    for(size_t ic = 0; ic < constraints.size(); ++ic) {
+      const auto& con = constraints[ic];
+      // std::cout << std::distance(&constraints[0], &con) << "/" <<
+      // constraints.size() << std::endl;
+      const double h_el_tol = 1e-16;
+      const auto& [C, B, C_min] = con;
+      wfn_t<N> O = full_mask<N>(norb);
+
+      // Loop over unique alpha strings
+      for(size_t i_alpha = 0; i_alpha < nuniq_alpha; ++i_alpha) {
+        const auto& det = uniq_alpha_wfn[i_alpha];
+        const auto occ_alpha = bits_to_indices(det);
+
+        // AA excitations
+        for(const auto& bcd : uad[i_alpha].bcd) {
+          const auto& beta = bcd.beta_string;
+          const auto& coeff = bcd.coeff;
+          const auto& h_diag = bcd.h_diag;
+          const auto& occ_beta = bcd.occ_beta;
+          const auto& orb_ens_alpha = bcd.orb_ens_alpha;
+          generate_constraint_singles_contributions_ss(
+              coeff, det, C, O, B, beta, 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
+        for(const auto& bcd : uad[i_alpha].bcd) {
+          const auto& beta = bcd.beta_string;
+          const auto& coeff = bcd.coeff;
+          const auto& h_diag = bcd.h_diag;
+          const auto& occ_beta = bcd.occ_beta;
+          const auto& orb_ens_alpha = bcd.orb_ens_alpha;
+          generate_constraint_doubles_contributions_ss(
+              coeff, det, C, O, B, beta, occ_alpha, occ_beta,
+              orb_ens_alpha.data(), G_pqrs, norb, h_el_tol, h_diag, E_ASCI,
+              ham_gen, asci_pairs);
+        }
+
+        // AABB excitations
         for(const auto& bcd : uad[i_alpha].bcd) {
           const auto& beta = bcd.beta_string;
           const auto& coeff = bcd.coeff;
           const auto& h_diag = bcd.h_diag;
           const auto& occ_beta = bcd.occ_beta;
           const auto& vir_beta = bcd.vir_beta;
-          const auto& eps_beta = bcd.orb_ens_beta;
-
-          const auto state = det | beta;
-          const auto state_beta = bitset_hi_word(beta);
-          // BB Excitations
-          append_singles_asci_contributions<(N / 2), (N / 2)>(
-              coeff, state, state_beta, occ_beta, vir_beta, occ_alpha,
-              eps_beta.data(), T_pq, norb, G_red, norb, V_red, norb, h_el_tol,
+          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, C, O, B, beta, 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);
+        }
+
+        // If the alpha determinant satisfies the constraint,
+        // append BB and BBBB excitations
+        if(satisfies_constraint(det, C, C_min)) {
+          for(const auto& bcd : uad[i_alpha].bcd) {
+            const auto& beta = bcd.beta_string;
+            const auto& coeff = bcd.coeff;
+            const auto& h_diag = bcd.h_diag;
+            const auto& occ_beta = bcd.occ_beta;
+            const auto& vir_beta = bcd.vir_beta;
+            const auto& eps_beta = bcd.orb_ens_beta;
+
+            const auto state = det | beta;
+            const auto state_beta = bitset_hi_word(beta);
+            // BB Excitations
+            append_singles_asci_contributions<(N / 2), (N / 2)>(
+                coeff, state, state_beta, occ_beta, vir_beta, occ_alpha,
+                eps_beta.data(), T_pq, norb, G_red, norb, V_red, norb, h_el_tol,
+                h_diag, E_ASCI, ham_gen, asci_pairs);
+
+            // BBBB Excitations
+            append_ss_doubles_asci_contributions<N / 2, N / 2>(
+                coeff, state, state_beta, occ_beta, vir_beta, occ_alpha,
+                eps_beta.data(), G_pqrs, norb, h_el_tol, h_diag, E_ASCI,
+                ham_gen, asci_pairs);
+
+            // No excition - to remove for PT2
+            asci_pairs.push_back(
+                {state, std::numeric_limits<double>::infinity(), 1.0});
+          }  // Beta Loop
+        }    // Triplet Check
+
+      }  // Unique Alpha Loop
+
+      double EPT2_local = 0.0;
+      // Local S&A for each quad + update EPT2
+      {
+        auto uit = sort_and_accumulate_asci_pairs(asci_pairs.begin(),
+                                                  asci_pairs.end());
+        for(auto it = asci_pairs.begin(); it != uit; ++it) {
+          // if(std::find(cdets_begin, cdets_end, it->state) == cdets_end)
+          if(!std::isinf(it->c_times_matel))
+            EPT2_local += (it->c_times_matel * it->c_times_matel) / it->h_diag;
+        }
+        asci_pairs.clear();
+      }
 
-          // BBBB Excitations
-          append_ss_doubles_asci_contributions<N / 2, N / 2>(
-              coeff, state, state_beta, occ_beta, vir_beta, occ_alpha,
-              eps_beta.data(), G_pqrs, norb, h_el_tol, h_diag, E_ASCI, ham_gen,
-              asci_pairs);
-
-          // No excition - to remove for PT2
-          asci_pairs.push_back({state, std::numeric_limits<double>::infinity(), 1.0});
-        }  // Beta Loop
-      }    // Triplet Check
-
-    }    // Unique Alpha Loop
-
-    double EPT2_local = 0.0;
-    // Local S&A for each quad + update EPT2
-    {
-      auto uit = sort_and_accumulate_asci_pairs(asci_pairs.begin(), asci_pairs.end());
-      for(auto it = asci_pairs.begin(); it != uit; ++it) {
-        //if(std::find(cdets_begin, cdets_end, it->state) == cdets_end)
-        if(!std::isinf(it->c_times_matel))
-        EPT2_local += (it->c_times_matel * it->c_times_matel) / it->h_diag;
-      } 
-      asci_pairs.clear();
-    }
-
-    EPT2 += EPT2_local;
-  }  // Constraint Loop
+      EPT2 += EPT2_local;
+    }  // Constraint Loop
   }
 
   return EPT2;
 }
-}
+}  // namespace macis
diff --git a/tests/standalone_driver.cxx b/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/cas.hpp>
 #include <macis/util/detail/rdm_files.hpp>
@@ -382,9 +382,10 @@ 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));
         }
       }
 
@@ -395,8 +396,7 @@ 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()) {