Misc QOL

Author: wavefunction91

include/macis/asci/determinant_search.hpp

@@ -299,8 +299,8 @@ asci_contrib_container<wfn_t<N>> asci_contributions_constraint(
     const size_t c_end = std::min(ncon_total, ic + ntake);
     for(; ic < c_end; ++ic) {
       const auto& con = constraints[ic].first;
-      //printf("[rank %4d tid:%4d] %10lu / %10lu\n", world_rank,
-      //       omp_get_thread_num(), ic, ncon_total);
+      printf("[rank %4d tid:%4d] %10lu / %10lu\n", world_rank,
+             omp_get_thread_num(), ic, ncon_total);
 
     for(size_t i_alpha = 0, iw = 0; i_alpha < nuniq_alpha; ++i_alpha) {
       const auto& alpha_det = uniq_alpha[i_alpha].first;

include/macis/asci/pt2.hpp

@@ -107,7 +107,7 @@ double asci_pt2_constraint(wavefunction_iterator_t<N> cdets_begin,
   // auto constraints = dist_constraint_general<wfn_t<N>>(
   //     5, norb, n_sing_beta, n_doub_beta, uniq_alpha, comm);
   auto constraints = gen_constraints_general<wfn_t<N>>(
-      5, norb, n_sing_beta, n_doub_beta, uniq_alpha, world_size);
+      10, norb, n_sing_beta, n_doub_beta, uniq_alpha, world_size * omp_get_max_threads());
   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());
@@ -195,6 +195,15 @@ double asci_pt2_constraint(wavefunction_iterator_t<N> cdets_begin,
             }
           }
 
+          //if(not (i_alpha%10)) {
+          //// Cleanup
+          //auto uit = sort_and_accumulate_asci_pairs(asci_pairs.begin(),
+          //                                          asci_pairs.end());
+          //asci_pairs.erase(uit, asci_pairs.end());
+          //  printf("[rank %4d tid:%4d] IC = %lu / %lu IA = %lu / %lu SZ = %lu\n", world_rank,
+          //         omp_get_thread_num(), ic, ncon_total, i_alpha, nuniq_alpha, asci_pairs.size());
+          //}
+ 
         }  // Unique Alpha Loop
 
         double EPT2_local = 0.0;

tests/standalone_driver.cxx

@@ -229,6 +229,10 @@ int main(int argc, char** argv) {
       console->info("  * REF_FILE_FMT  = {}", reference_data_format);
       if(fci_out_fname.size())
         console->info("  * FCIDUMP_OUT = {}", fci_out_fname);
+      console->info("  * NORBITAL  = {}", norb);
+      console->info("  * NINACTIVE = {}", n_inactive);
+      console->info("  * NACTIVE   = {}", n_active);
+      console->info("  * NVIRTUAL  = {}", n_virtual);
       console->info("  * MP2_GUESS = {}", mp2_guess);
 
       console->debug("READ {} 1-body integrals and {} 2-body integrals",