Changeset 961fac

Timestamp:

Feb 25, 2014, 8:56:47 PM (12 years ago)

Author:

Frederik Heber <heber@…>

Children:

1e66bf

Parents:

1966ba

Message:

Commented-out writing of (O)SO eigenvectors to file.

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;
-       }
-     }
+//     {
+//       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();