Changeset 1966ba

Timestamp:

Feb 25, 2014, 8:56:18 PM (12 years ago)

Author:

Frederik Heber <heber@…>

Children:

961fac

Parents:

0aa88e

git-author:

Frederik Heber <heber@…> (12/20/13 18:57:17)

git-committer:

Frederik Heber <heber@…> (02/25/14 20:56:18)

Message:

Added code to write SO and OSO eigenvector matrix to file.

• this was to check whether they are actually sparse or not.
• we need to check whether scf is directly accessible or whether we need to go via mbpt2 info.

File:

• src/bin/mpqc/mpqc.cc (modified) (1 diff)

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;
+       }
+     }
      // print the energy
      data.energies.total = wfn->energy();