| add_random_disturbance_to_starting_guess()=0 | SCF_general | protectedpure virtual |
| add_to_DIIS_list()=0 | SCF_general | protectedpure virtual |
| basisInfo | SCF_general | protected |
| calculate_energy()=0 | SCF_general | protectedpure virtual |
| CAM_params | SCF_general | protected |
| check_params()=0 | SCF_general | protectedpure virtual |
| clear_diis_list()=0 | SCF_general | protectedpure virtual |
| clear_error_matrices()=0 | SCF_general | protectedpure virtual |
| combine_old_fock_matrices(ergo_real stepLength)=0 | SCF_general | protectedpure virtual |
| compute_dipole_moment()=0 | SCF_general | protectedpure virtual |
| compute_gradient_fixeddens()=0 | SCF_general | protectedpure virtual |
| create_eigenvectors_files() const =0 | SCF_general | protectedpure virtual |
| create_gabedit_file() const =0 | SCF_general | protectedpure virtual |
| create_mtx_files_D(int const scfIter)=0 | SCF_general | protectedpure virtual |
| create_mtx_files_F(int const scfIter)=0 | SCF_general | protectedpure virtual |
| curr_cycle_stats | SCF_general | protected |
| curr_subspace_diff | SCF_general | protected |
| DensFromFock | SCF_general | protected |
| DIIS | SCF_general | protected |
| disturb_dens_matrix(ergo_real subspaceError)=0 | SCF_general | protectedpure virtual |
| disturb_dens_matrix_exact(ergo_real subspaceError)=0 | SCF_general | protectedpure virtual |
| disturb_fock_matrix(ergo_real subspaceError)=0 | SCF_general | protectedpure virtual |
| do_mulliken_pop_stuff()=0 | SCF_general | protectedpure virtual |
| do_SCF_iterations() | SCF_general | |
| do_spin_flip(int atomCount)=0 | SCF_general | protectedpure virtual |
| 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 |
| errorMeasure | SCF_general | protected |
| extraCharges | SCF_general | protected |
| get_2e_part_and_energy()=0 | SCF_general | protectedpure virtual |
| get_energy(ergo_real &E, ergo_real &E_nuclear) | SCF_general | |
| get_error_measure()=0 | SCF_general | protectedpure virtual |
| get_FDSminusSDF()=0 | SCF_general | protectedpure virtual |
| get_H_core_matrix(symmMatrix &H_core) | SCF_general | |
| get_invCholFactor_matrix(triangMatrix &invCholFactor_) | SCF_general | |
| get_new_density_matrix()=0 | SCF_general | protectedpure virtual |
| get_overlap_matrix(symmMatrix &S) | SCF_general | |
| get_starting_guess_density()=0 | SCF_general | protectedpure virtual |
| GetEuclideanNormOfMatrix(const symmMatrix &A) | SCF_general | protected |
| gridParams | SCF_general | protected |
| guessDmatFileName | SCF_general | protected |
| H_core_Matrix | SCF_general | protected |
| initialize_homo_lumo_limits()=0 | SCF_general | protectedpure virtual |
| initialize_matrices()=0 | SCF_general | protectedpure virtual |
| integralInfo | SCF_general | protected |
| invCholFactor | SCF_general | protected |
| invCholFactor_euclnorm | SCF_general | protected |
| J_K_params | SCF_general | protected |
| matOpts | SCF_general | protected |
| molecule | SCF_general | protected |
| noOfElectrons | SCF_general | protected |
| nuclearEnergy | SCF_general | protected |
| output_density_images()=0 | SCF_general | protectedpure virtual |
| output_expected_values_pos_operator()=0 | SCF_general | protectedpure virtual |
| output_sparsity_S_F_D(SCF_statistics &stats)=0 | SCF_general | protectedpure virtual |
| report_density_difference()=0 | SCF_general | protectedpure virtual |
| report_final_results()=0 | SCF_general | protectedpure virtual |
| S_symm | SCF_general | protected |
| save_current_fock_as_fprev()=0 | SCF_general | protectedpure virtual |
| save_density_as_prevdens()=0 | SCF_general | protectedpure virtual |
| save_final_potential()=0 | SCF_general | protectedpure virtual |
| save_full_matrices_for_matlab()=0 | SCF_general | protectedpure virtual |
| 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_step | SCF_general | protected |
| scfopts | SCF_general | protected |
| threshold_integrals_1el | SCF_general | protected |
| update_best_fock_so_far()=0 | SCF_general | protectedpure virtual |
| update_subspace_diff()=0 | SCF_general | protectedpure virtual |
| use_diis_to_get_new_fock_matrix()=0 | SCF_general | protectedpure virtual |
| write_density_to_file()=0 | SCF_general | protectedpure virtual |
| write_diag_dens_to_file()=0 | SCF_general | protectedpure virtual |
| write_matrices_to_file()=0 | SCF_general | protectedpure virtual |
| ~SCF_general() | SCF_general | protectedvirtual |
1.14.0