Changeset 0aa88e

Timestamp:

Oct 21, 2013, 8:42:13 AM (12 years ago)

Author:

Frederik Heber <heber@…>

Children:

1966ba

Parents:

6a4956

git-author:

Frederik Heber <heber@…> (10/21/13 08:38:14)

git-committer:

Frederik Heber <heber@…> (10/21/13 08:42:13)

Message:

FIX: Core electrons was still broken.

• now, we just use getCoreElectrons() to get their number and count the number of orbitals to drop from sampling.

File:

• src/bin/mpqc/mpqc.cc (modified) (2 diffs)

src/bin/mpqc/mpqc.cc

@@ -1788 +1788 @@
          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();
@@ -1797 +1805 @@
              evals_sorted.insert(evals(i));
            std::set<double> evals_distances;
-           std::set<double>::const_iterator advancer = evals_sorted.begin();
-           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;
-           }
+           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() );
            const double last_core_ev = (*iter);
-           ExEnv::out0()  << "Last core EV is " << last_core_ev << std::endl;
+           ExEnv::out0()  << "Last (" << sum << ") core EV is " << last_core_ev << std::endl;
            for(int i=0;i<wfn->oso_dimension(); ++i)
              if (evals(i) > last_core_ev)