| add_random_disturbance_to_starting_guess() | SCF_restricted | privatevirtual |
| add_to_DIIS_list() | SCF_restricted | privatevirtual |
| basisInfo | SCF_general | protected |
| bestFockMatrixSoFar | SCF_restricted | private |
| bestFockMatrixSoFar2 | SCF_restricted | private |
| calculate_energy() | SCF_restricted | privatevirtual |
| CAM_params | SCF_general | protected |
| check_params() | SCF_restricted | privatevirtual |
| clear_diis_list() | SCF_restricted | privatevirtual |
| clear_error_matrices() | SCF_restricted | privatevirtual |
| combine_old_fock_matrices(ergo_real stepLength) | SCF_restricted | privatevirtual |
| compute_dipole_moment() | SCF_restricted | privatevirtual |
| compute_gradient_fixeddens() | SCF_restricted | privatevirtual |
| create_eigenvalues_files() const | SCF_restricted | private |
| create_eigenvectors_files() const | SCF_restricted | privatevirtual |
| create_eigvec_file(const generalVector &eigVec, const char *vector_name, const char *filename_id) const | SCF_restricted | private |
| create_gabedit_file() const | SCF_restricted | privatevirtual |
| create_gabedit_file_2() const | SCF_restricted | private |
| create_homo_eigvec_file() const | SCF_restricted | private |
| create_lumo_eigvec_file() const | SCF_restricted | private |
| create_mtx_files_D(int const scfIter) | SCF_restricted | privatevirtual |
| create_mtx_files_F(int const scfIter) | SCF_restricted | privatevirtual |
| curr_cycle_stats | SCF_general | protected |
| curr_subspace_diff | SCF_general | protected |
| D_ort_prev | SCF_restricted | private |
| DensFromFock | SCF_general | protected |
| densityMatrix | SCF_restricted | private |
| densityMatrix_core | SCF_restricted | private |
| DIIS | SCF_general | protected |
| disturb_dens_matrix(ergo_real subspaceError) | SCF_restricted | privatevirtual |
| disturb_dens_matrix_exact(ergo_real subspaceError) | SCF_restricted | privatevirtual |
| disturb_dens_matrix_exact_try(const symmMatrix &randomMatrix, const symmMatrix &orgDensMatrix, ergo_real disturbanceFactor, ergo_real &resultSinTheta, symmMatrix &resultDensMatrix) | SCF_restricted | private |
| disturb_fock_matrix(ergo_real subspaceError) | SCF_restricted | privatevirtual |
| do_mulliken_pop_stuff() | SCF_restricted | privatevirtual |
| do_SCF_iterations() | SCF_general | |
| do_spin_flip(int atomCount) | SCF_restricted | privatevirtual |
| Dprev | SCF_restricted | private |
| eigValOCC | SCF_restricted | private |
| eigValUNOCC | SCF_restricted | private |
| eigVecOCC | SCF_restricted | private |
| eigVecUNOCC | SCF_restricted | private |
| electronicEntropyTerm | SCF_general | protected |
| energy | SCF_general | protected |
| energy_2el | SCF_general | protected |
| energy_2el_core | SCF_general | protected |
| energy_2el_valence | SCF_general | protected |
| energy_of_valence | SCF_general | protected |
| energy_reference | SCF_general | protected |
| ErrorMatrix | SCF_restricted | private |
| errorMeasure | SCF_general | protected |
| extraCharges | SCF_general | protected |
| F_ort_prev | SCF_restricted | private |
| FockMatrix | SCF_restricted | private |
| Fprev | SCF_restricted | private |
| Fxc_matrix | SCF_restricted | private |
| get_2e_part_and_energy() | SCF_restricted | privatevirtual |
| get_density_matrix(symmMatrix &densityMatrix_) | SCF_restricted | |
| get_energy(ergo_real &E, ergo_real &E_nuclear) | SCF_general | |
| get_error_measure() | SCF_restricted | privatevirtual |
| get_expected_values_pos_operator(generalVector &eigVec, const char *vector_name) | SCF_restricted | private |
| get_FDSminusSDF() | SCF_restricted | privatevirtual |
| get_Fock_matrix(symmMatrix &FockMatrix_) | SCF_restricted | |
| get_H_core_matrix(symmMatrix &H_core) | SCF_general | |
| get_invCholFactor_matrix(triangMatrix &invCholFactor_) | SCF_general | |
| get_new_density_matrix() | SCF_restricted | privatevirtual |
| get_non_ort_err_mat_normalized_in_ort_basis(symmMatrix &randomMatrix, int transform_with_S_also) | SCF_restricted | private |
| get_overlap_matrix(symmMatrix &S) | SCF_general | |
| get_starting_guess_density() | SCF_restricted | privatevirtual |
| GetEuclideanNormOfMatrix(const symmMatrix &A) | SCF_general | protected |
| gridParams | SCF_general | protected |
| guessDmatFileName | SCF_general | protected |
| H_core_Matrix | SCF_general | protected |
| homoInterval_F_ort_prev | SCF_restricted | private |
| homoInterval_Fprev | SCF_restricted | private |
| initialize_homo_lumo_limits() | SCF_restricted | privatevirtual |
| initialize_matrices() | SCF_restricted | privatevirtual |
| integralInfo | SCF_general | protected |
| invCholFactor | SCF_general | protected |
| invCholFactor_euclnorm | SCF_general | protected |
| J_K_params | SCF_general | protected |
| J_matrix | SCF_restricted | private |
| K_matrix | SCF_restricted | private |
| lumoInterval_F_ort_prev | SCF_restricted | private |
| lumoInterval_Fprev | SCF_restricted | private |
| matOpts | SCF_general | protected |
| molecule | SCF_general | protected |
| noOfElectrons | SCF_general | protected |
| nuclearEnergy | SCF_general | protected |
| output_density_images() | SCF_restricted | privatevirtual |
| output_density_images_orbital(generalVector &eigVec, const std::string &filename_id) | SCF_restricted | private |
| output_expected_values_pos_operator() | SCF_restricted | privatevirtual |
| output_sparsity_S_F_D(SCF_statistics &stats) | SCF_restricted | privatevirtual |
| report_density_difference() | SCF_restricted | privatevirtual |
| report_final_results() | SCF_restricted | privatevirtual |
| S_symm | SCF_general | protected |
| save_current_fock_as_fprev() | SCF_restricted | privatevirtual |
| save_density_as_prevdens() | SCF_restricted | privatevirtual |
| save_final_potential() | SCF_restricted | privatevirtual |
| save_full_matrices_for_matlab() | SCF_restricted | privatevirtual |
| SCF_general(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const IntegralInfo &integralInfo_, const char *guessDmatFileName_, const JK::Params &J_K_params_, const Dft::GridParams &gridParams_, const SCF::Options &scfopts, const SCF::MatOptions &matOpts, ergo_real threshold_integrals_1el_input) | SCF_general | protected |
| SCF_restricted(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const IntegralInfo &integralInfo_, const char *guessDmatFileNamePtr, const JK::Params &J_K_paramsPtr, const Dft::GridParams &gridParams_, const SCF::Options &scfopts, const SCF::MatOptions &matOpts, ergo_real threshold_integrals_1el_input) | SCF_restricted | |
| SCF_step | SCF_general | protected |
| scfopts | SCF_general | protected |
| threshold_integrals_1el | SCF_general | protected |
| transform_with_invChol(symmMatrix &A) | SCF_restricted | private |
| transform_with_S(symmMatrix &A) | SCF_restricted | private |
| twoel_matrix_core | SCF_restricted | private |
| update_best_fock_so_far() | SCF_restricted | privatevirtual |
| update_subspace_diff() | SCF_restricted | privatevirtual |
| use_diis_to_get_new_fock_matrix() | SCF_restricted | privatevirtual |
| write_density_to_file() | SCF_restricted | privatevirtual |
| write_diag_dens_to_file() | SCF_restricted | privatevirtual |
| write_matrices_to_file() | SCF_restricted | privatevirtual |
| ~SCF_general() | SCF_general | protectedvirtual |
| ~SCF_restricted() | SCF_restricted | |
1.14.0