BUG FIXED: Passing wrong vector length to Band Lanczos. Also, include…

…d core space determinants into the ASCI ranking (to allow for them to be substituted).

include/macis/asci/determinant_search.hpp

@@ -539,12 +539,13 @@ std::vector<wfn_t<N>> asci_search(
   // and keep only the duplicate with positive coefficient.
   keep_only_largest_copy_asci_pairs(asci_pairs);
 
-  asci_pairs.erase(std::partition(asci_pairs.begin(), asci_pairs.end(),
-                                  [](const auto& p) { return p.rv < 0.0; }),
-                   asci_pairs.end());
+  //asci_pairs.erase(std::partition(asci_pairs.begin(), asci_pairs.end(),
+  //                                [](const auto& p) { return p.rv < 0.0; }),
+  //                 asci_pairs.end());
 
   // Only do top-K on (ndets_max - ncdets) b/c CDETS will be added later
-  const size_t top_k_elements = ndets_max - ncdets;
+  //const size_t top_k_elements = ndets_max - ncdets;
+  const size_t top_k_elements = ndets_max;
 
   auto keep_large_en = clock_type::now();
   duration_type keep_large_dur = keep_large_en - keep_large_st;
@@ -650,7 +651,7 @@ std::vector<wfn_t<N>> asci_search(
                  [](auto x) { return x.state; });
 
   // Insert the CDETS back in
-  new_dets.insert(new_dets.end(), cdets_begin, cdets_end);
+  //new_dets.insert(new_dets.end(), cdets_begin, cdets_end);
   new_dets.shrink_to_fit();
 
   logger->info("  * New Dets Mem = {:.2e} GiB", to_gib(new_dets));

include/macis/asci/grow.hpp

@@ -61,7 +61,8 @@ auto asci_grow(ASCISettings asci_settings, MCSCFSettings mcscf_settings,
     dur_t ai_dur = ai_en - ai_st;
     logger->trace("  * ASCI_ITER_DUR = {:.2e} ms", ai_dur.count());
     if(ndets_new > wfn.size())
-      throw std::runtime_error("Wavefunction didn't grow enough...");
+      logger->info("Wavefunction didn't grow enough...");
+      //throw std::runtime_error("Wavefunction didn't grow enough...");
 
     logger->info(fmt_string, iter++, E, E - E0, wfn.size());
     if(asci_settings.grow_with_rot and

include/macis/asci/iteration.hpp

@@ -64,6 +64,7 @@ auto asci_iter(ASCISettings asci_settings, MCSCFSettings mcscf_settings,
   X = std::move(X_local);  // Serial
 #endif
 
+  if(wfn.size() > 1) reorder_ci_on_coeff(wfn, X);
   return std::make_tuple(E, wfn, X);
 }
 

include/macis/gf/bandlan.hpp

@@ -214,13 +214,13 @@ void BandLan(const Functor &H, std::vector<Cont> &qs, std::vector<Cont> &bandH,
           bandH[(it - 1) * nLanIts + it + nbands - 1];
       true_indx[it + nbands] = next_indx;
       if(std::abs(bandH[(it - 1) * nLanIts + it + nbands - 1]) < thres) {
-        std::cout
-            << "BAND LANCZOS STOPPED PREMATURELY DUE TO SMALL NORM! NAMELY "
-            << bandH[(it - 1) * nLanIts + it + nbands - 1]
-            << ", STOPPED AT ITERATION: " << it << std::endl;
-        nLanIts = it;
-        bandH.resize(nLanIts * nLanIts);
-        break;
+        //std::cout
+        //    << "BAND LANCZOS STOPPED PREMATURELY DUE TO SMALL NORM! NAMELY "
+        //    << bandH[(it - 1) * nLanIts + it + nbands - 1]
+        //    << ", STOPPED AT ITERATION: " << it << std::endl;
+        //nLanIts = it;
+        //bandH.resize(nLanIts * nLanIts);
+        //break;
         blas::scal(N, 0., qs.data() + true_indx[it + nbands] * N, 1);
         std::cout << "FOUND A ZERO VECTOR AT POSITION " << next_indx
                   << std::endl;

src/macis/gf/bandlan.cxx

@@ -223,7 +223,7 @@ void BandResolvent(
   std::cout << "BAND LANCZOS ...";
   SparseMatrixOperator Hop(H);
   int nbands = nvecs;
-  BandLan<double>(Hop, vecs, bandH, nLanIts, nbands, nvecs, 1.E-6, print);
+  BandLan<double>(Hop, vecs, bandH, nLanIts, nbands, len_vec, 1.E-6, print);
   std::cout << "DONE! ";
   if(print) {
     std::ofstream ofile("BLH.dat", std::ios::out);

tests/standalone_driver.cxx

@@ -347,15 +347,15 @@ int main(int argc, char** argv) {
           OPT_KEYWORD("GF.SAVEGFMATS", gf_settings.saveGFmats, bool);
           gf_settings.GF_orbs_basis = std::vector<int>(n_active, 0);
           for(int i = 0; i < n_active; i++) gf_settings.GF_orbs_basis[i] = i;
-          gf_settings.GF_orbs_comp = std::vector<int>(2, 0);
-          for(int i = 0; i < 2; i++) gf_settings.GF_orbs_comp[i] = i;
+          gf_settings.GF_orbs_comp = std::vector<int>(n_active, 0);
+          for(int i = 0; i < n_active; i++) gf_settings.GF_orbs_comp[i] = i;
           gf_settings.is_up_basis = std::vector<bool>(n_active, true);
-          gf_settings.is_up_comp = std::vector<bool>(2, true);
+          gf_settings.is_up_comp = std::vector<bool>(n_active, true);
 
           // GF vector
           std::vector<std::vector<std::complex<double>>> GF(
               nws, std::vector<std::complex<double>>(
-                       1, std::complex<double>(0., 0.)));
+                       n_active * n_active, std::complex<double>(0., 0.)));
 
           // Occupation numbers
           std::vector<double> occs(n_active, 1.);