Changeset 1e66bf for src/bin/mpqc/mpqc.cc

Timestamp:

Mar 6, 2016, 9:51:31 PM (10 years ago)

Author:

Frederik Heber <heber@…>

Children:

8b0cdc

Parents:

961fac

git-author:

Frederik Heber <heber@…> (03/02/16 23:51:51)

git-committer:

Frederik Heber <heber@…> (03/06/16 21:51:31)

Message:

Catching when accuracy is not reached and placing values into MPQCData.

File:

• src/bin/mpqc/mpqc.cc (modified) (6 diffs)

src/bin/mpqc/mpqc.cc

@@ -1518 +1518 @@
 //       ExEnv::out0() << endl;
 //     }
-//     {
-//       SCF *scf = dynamic_cast<SCF*>(wfn.pointer());
-//       if (scf == NULL) {
-//         MBPT2 *mbpt2 = dynamic_cast<MBPT2*>(wfn.pointer());
-//         if (mbpt2 != NULL) {
-//           scf = mbpt2->ref().pointer();
-//         } else
-//           scf = NULL;
-//       }
-//       if (scf != NULL) {
-//         RefSCMatrix oso_vector = scf->oso_eigenvectors();
-//         RefSCMatrix vector = scf->so_to_orthog_so().t() * oso_vector;
-//         {
-//         //  ExEnv::out0() << "The SO eigenvector matrix is ";
-//           std::ofstream output("SOeigenvector.dat");
-//           for (int i=0; i < wfn->ao_dimension(); ++i) {
-//             std::vector<double> sorted_values;
-//             for (int j=0;j<wfn->ao_dimension();++j)
-//               sorted_values.push_back(fabs(oso_vector(i,j)));
-//  //           std::sort(sorted_values.begin(), sorted_values.end());
-//             for (int j=0;j<wfn->ao_dimension();++j) {
-//               output << sorted_values[j] << "\t";
-//             }
-//             output << "\n";
-//           }
-//           output.close();
-//         }
-//         {
-//         //  ExEnv::out0() << "The OSO eigenvector matrix is ";
-//           std::ofstream output("OSOeigenvector.dat");
-//           for (int i=0; i < wfn->ao_dimension(); ++i) {
-//             std::vector<double> sorted_values;
-//             for (int j=0;j<wfn->ao_dimension();++j)
-//               sorted_values.push_back(fabs(vector(i,j)));
-//  //           std::sort(sorted_values.begin(), sorted_values.end());
-//             for (int j=0;j<wfn->ao_dimension();++j) {
-//               output << sorted_values[j] << "\t";
-//             }
-//             output << "\n";
-//           }
-//           output.close();
-//         }
-//       } else {
-//         ExEnv::out0() << "INFO: There is no reference SCF information available either." << endl;
-//       }
-//     }
+     // store accuracies
+     data.accuracy = mole->value_result().actual_accuracy();
+     data.desired_accuracy = mole->value_result().desired_accuracy();
      // print the energy
      data.energies.total = wfn->energy();
@@ -1834 +1791 @@
          std::set<int> valence_indices;
          if (data.DoValenceOnly == MPQCData::DoSampleValenceOnly) {
-           // calculate number of core electrons, half their number is the
-           // number of orbitals to skip
-           size_t sum = 0;
-           for (int iatom=0;iatom < wfn->molecule()->natom(); ++iatom) {
-             double charge = wfn->molecule()->Z(iatom);
-             sum += getCoreElectrons(charge);
-           }
-           sum = sum/2 - 1;
            // find valence orbitals
            RefDiagSCMatrix evals = scf->eigenvalues();
@@ -1851 +1800 @@
              evals_sorted.insert(evals(i));
            std::set<double> evals_distances;
-           std::set<double>::const_iterator iter = evals_sorted.begin();
-           std::advance(iter, sum);
-//           std::set<double>::const_iterator iter = advancer++;
-//           for(;advancer != evals_sorted.end(); ++advancer,++iter) {
-//             if ((*advancer) > 0.)
-//               break;
-//             evals_distances.insert(-(*iter)+(*advancer));
-//           }
-//           const double largest_distance = (evals_distances.empty() ? 0. : *(evals_distances.rbegin()));
-//           ExEnv::out0()  << "Largest distance between EV is " << largest_distance << std::endl;
-//           advancer = evals_sorted.begin();
-//           iter = advancer++;
-//           for(;advancer != evals_sorted.begin(); ++advancer,++iter) {
-//             if ((*advancer) > 0.)
-//               break;
-//             if (fabs((-(*iter)+(*advancer)) - largest_distance) < 1e-10)
-//               break;
-//           }
-//           assert( advancer != evals_sorted.begin() );
+           std::set<double>::const_iterator advancer = evals_sorted.begin();
+           std::set<double>::const_iterator iter = advancer++;
+           for(;advancer != evals_sorted.end(); ++advancer,++iter)
+             evals_distances.insert((*advancer)-(*iter));
+           const double largest_distance = *(evals_distances.rbegin());
+           ExEnv::out0()  << "Largest distance between EV is " << largest_distance << std::endl;
+           advancer = evals_sorted.begin();
+           iter = advancer++;
+           for(;advancer != evals_sorted.begin(); ++advancer,++iter)
+             if (fabs(fabs((*advancer)-(*iter)) - largest_distance) < 1e-10)
+               break;
+           assert( advancer != evals_sorted.begin() );
            const double last_core_ev = (*iter);
-           ExEnv::out0()  << "Last (" << sum << ") core EV is " << last_core_ev << std::endl;
+           ExEnv::out0()  << "Last core EV is " << last_core_ev << std::endl;
            for(int i=0;i<wfn->oso_dimension(); ++i)
              if (evals(i) > last_core_ev)
@@ -1957 +1899 @@
              n_electrons -= wfn->molecule()->n_core_electrons();
            const double normalization =
-               ((integral_value == 0) || (n_electrons == 0)) ?
+               ((integral_value == 0) && (n_electrons == 0)) ?
                    1. : n_electrons/integral_value;
            std::cout << "Created " << data.sampled_grid.sampled_grid.size() << " grid points"
@@ -2103 +2045 @@
   data.DoValenceOnly = DoValenceOnly; // set whether we sample just valence electron and nuclei densities
 // now call work horse
-  mainFunction(grp, values, output, input, generic_input, in_char_array, argc, argv, data);
+  try {
+    mainFunction(grp, values, output, input, generic_input, in_char_array, argc, argv, data);
+  }
+  catch (SCException &e) {
+    cout << argv[0] << ": ERROR: SC EXCEPTION RAISED:" << endl
+         << e.what()
+         << endl;
+    clean_up();
+  }
 
   //delete[] in_char_array; // is deleted in mainFunction()
@@ -2118 +2068 @@
 
   FragmentResult::ptr s( new FragmentResult(getId(), returnstream.str()) );
+  if (s->exitflag != 0)
+    cerr << "Job #" << s->getId() << " failed to reach desired accuracy." << endl;
+
   return s;
 }