Started TREXIO wfn IO, not fully tested

Author: wavefunction91

include/macis/asci/determinant_search.hpp

@@ -603,7 +603,7 @@ std::vector<wfn_t<N>> asci_search(
           dist_quickselect(scores.begin(), scores.end(), top_k_elements, comm,
                            std::greater<double>{}, std::equal_to<double>{});
 
-      logger->info("  * Kth Score Pivot = {.2e}", kth_score);
+      logger->info("  * Kth Score Pivot = {:.2e}", kth_score);
       // Partition local pairs into less / eq batches
       auto [g_begin, e_begin, l_begin, _end] = leg_partition(
           asci_pairs.begin(), asci_pairs.end(), kth_score,

include/macis/util/trexio.hpp

@@ -38,11 +38,15 @@ class TREXIOFile {
   double read_nucleus_repulsion() const;
   void read_mo_1e_int_core_hamiltonian(double* h) const;
   void read_mo_2e_int_eri(double* V) const;
+  int64_t read_determinant_num() const;
+  int32_t get_determinant_int64_num() const;
+  void read_determinant_list(int64_t ndet, int64_t* dets, int64_t ioff = 0) const;
 
   void write_mo_num(int64_t nmo);
   void write_nucleus_repulsion(double E);
   void write_mo_1e_int_core_hamiltonian(const double* h);
   void write_mo_2e_int_eri(const double* V);
+  void write_determinant_list(int64_t ndet, const int64_t* dets, int64_t ioff = 0);
 
 };
 

src/macis/trexio.cxx

@@ -100,6 +100,28 @@ void TREXIOFile::read_mo_2e_int_eri(double* V) const {
 }
 
 
+int64_t TREXIOFile::read_determinant_num() const {
+  int64_t ndet;
+  auto rc = trexio_read_determinant_num_64(file_handle_, &ndet);
+  if(rc != TREXIO_SUCCESS) TREXIO_EXCEPTION(rc);
+  return ndet;
+}
+
+int32_t TREXIOFile::get_determinant_int64_num() const {
+  int32_t n64;
+  auto rc = trexio_get_int64_num(file_handle_, &n64);
+  if(rc != TREXIO_SUCCESS) TREXIO_EXCEPTION(rc);
+  return n64;
+}
+
+void TREXIOFile::read_determinant_list(int64_t ndet, int64_t* dets, int64_t ioff) const {
+  int64_t icount = ndet;
+  auto rc = trexio_read_determinant_list(file_handle_, ioff, &icount, dets);
+  if(rc != TREXIO_SUCCESS) TREXIO_EXCEPTION(rc);
+}
+
+
+
 
 
 
@@ -143,4 +165,10 @@ void TREXIOFile::write_mo_2e_int_eri(const double* V) {
   if(rc != TREXIO_SUCCESS) TREXIO_EXCEPTION(rc);
 }
 
+void TREXIOFile::write_determinant_list(int64_t ndet, const int64_t* dets, int64_t ioff) {
+  int64_t icount = ndet;
+  auto rc = trexio_write_determinant_list(file_handle_, ioff, icount, dets);
+  if(rc != TREXIO_SUCCESS) TREXIO_EXCEPTION(rc);
+}
+
 }

tests/standalone_driver.cxx

@@ -195,7 +195,7 @@ int main(int argc, char** argv) {
     macis::ASCISettings asci_settings;
     std::string asci_wfn_fname, asci_wfn_out_fname;
     double asci_E0 = 0.0;
-    bool compute_asci_E0 = true;
+    bool compute_asci_E0 = true, pt2 = true;
     OPT_KEYWORD("ASCI.NTDETS_MAX", asci_settings.ntdets_max, size_t);
     OPT_KEYWORD("ASCI.NTDETS_MIN", asci_settings.ntdets_min, size_t);
     OPT_KEYWORD("ASCI.NCDETS_MAX", asci_settings.ncdets_max, size_t);
@@ -216,6 +216,7 @@ int main(int argc, char** argv) {
       asci_E0 = input.getData<double>("ASCI.E0_WFN");
       compute_asci_E0 = false;
     }
+    OPT_KEYWORD("ASCI.PT2", pt2, bool);
 
     bool mp2_guess = false;
     OPT_KEYWORD("MCSCF.MP2_GUESS", mp2_guess, bool);
@@ -307,10 +308,8 @@ int main(int argc, char** argv) {
     std::vector<double> active_ordm(n_active * n_active);
     std::vector<double> active_trdm(active_ordm.size() * active_ordm.size());
 
-    bool pt2 = true;
     double E0 = 0;
     double EPT2 = 0;
-
     // CI
     if(job == Job::CI) {
       using generator_t = macis::SortedDoubleLoopHamiltonianGenerator<wfn_type>;
@@ -401,7 +400,16 @@ int main(int argc, char** argv) {
 
         if(asci_wfn_out_fname.size() and !world_rank) {
           console->info("Writing ASCI Wavefunction to {}", asci_wfn_out_fname);
+          //if(reference_data_format == "TREXIO") {
+          //  console->info("  * Format TREXIO");
+          //  macis::TREXIOFile trexio_file(asci_wfn_out_fname, 'w', TREXIO_HDF5);
+          //  trexio_file.write_mo_num(nwfn_bits/2); // Trick TREXIO
+          //  trexio_file.write_determinant_list(dets.size(), 
+          //    reinterpret_cast<int64_t*>(dets.data()));
+          //} else {
+          console->info("  * Format TEXT");
           macis::write_wavefunction(asci_wfn_out_fname, n_active, dets, C);
+          //}
         }
 
         // Dump Hamiltonian