#include <SCF_general.h>
Inheritance diagram for SCF_general:
SCF_general::SCF_general | ( | const Molecule & | molecule_, | |
const Molecule & | extraCharges_, | |||
const BasisInfoStruct & | basisInfo_, | |||
const BasisInfoStruct & | basisInfoDensFit_, | |||
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 | |||
) | [protected] |
SCF_general::~SCF_general | ( | ) | [protected, virtual] |
virtual void SCF_general::add_random_disturbance_to_starting_guess | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::add_to_DIIS_list | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::calculate_energy | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::check_params | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::clear_diis_list | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::clear_error_matrices | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::combine_old_fock_matrices | ( | ergo_real | stepLength | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::compute_dipole_moment | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::create_gabedit_file | ( | ) | const [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::create_homo_eigvec_file | ( | ) | const [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::create_lumo_eigvec_file | ( | ) | const [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::create_mtx_files_D | ( | int const | scfIter | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::create_mtx_files_F | ( | int const | scfIter | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::disturb_dens_matrix | ( | ergo_real | subspaceError | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::disturb_dens_matrix_exact | ( | ergo_real | subspaceError | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::disturb_fock_matrix | ( | ergo_real | subspaceError | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::do_electron_dynamics | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::do_mulliken_pop_stuff | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
void SCF_general::do_SCF_iterations | ( | ) |
virtual void SCF_general::do_spin_flip | ( | int | atomCount | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::get_2e_part_and_energy | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::get_error_measure | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::get_FDSminusSDF | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
void SCF_general::get_H_core_matrix | ( | symmMatrix & | H_core | ) |
virtual void SCF_general::get_new_density_matrix | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
void SCF_general::get_overlap_matrix | ( | symmMatrix & | S | ) |
virtual void SCF_general::get_starting_guess_density | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
ergo_real SCF_general::GetEuclideanNormOfMatrix | ( | const symmMatrix & | A | ) | [protected] |
virtual void SCF_general::initialize_homo_lumo_limits | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::initialize_matrices | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::output_csr_matrices_for_gao | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::output_density_images | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::output_sparsity_S_F_D | ( | SCF_statistics & | stats | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::report_density_difference | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::report_final_results | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::save_current_fock_as_fprev | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::save_density_as_prevdens | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::save_final_potential | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::save_full_matrices_for_matlab | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::update_best_fock_so_far | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::update_subspace_diff | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::use_diis_to_get_new_fock_matrix | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::write_density_to_file | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::write_diag_dens_to_file | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
virtual void SCF_general::write_matrices_to_file | ( | ) | [protected, pure virtual] |
Implemented in SCF_restricted, and SCF_unrestricted.
const BasisInfoStruct& SCF_general::basisInfo [protected] |
const BasisInfoStruct& SCF_general::basisInfoDensFit [protected] |
JK::ExchWeights SCF_general::CAM_params [protected] |
SCF_statistics* SCF_general::curr_cycle_stats [protected] |
ergo_real SCF_general::curr_subspace_diff [protected] |
DensfitData* SCF_general::densfit_data [protected] |
DIISManager* SCF_general::DIIS [protected] |
ergo_real SCF_general::energy [protected] |
ergo_real SCF_general::energy_2el [protected] |
ergo_real SCF_general::errorMeasure [protected] |
const Molecule& SCF_general::extraCharges [protected] |
const Dft::GridParams& SCF_general::gridParams [protected] |
const char* SCF_general::guessDmatFileName [protected] |
symmMatrix SCF_general::H_core_Matrix [protected] |
const IntegralInfo& SCF_general::integralInfo [protected] |
triangMatrix SCF_general::invCholFactor [protected] |
ergo_real SCF_general::invCholFactor_euclnorm [protected] |
const JK::Params& SCF_general::J_K_params [protected] |
const SCF::MatOptions& SCF_general::matOpts [protected] |
const Molecule& SCF_general::molecule [protected] |
int SCF_general::noOfElectrons [protected] |
ergo_real SCF_general::nuclearEnergy [protected] |
symmMatrix SCF_general::S_symm [protected] |
const SCF::Options& SCF_general::scfopts [protected] |
ergo_real SCF_general::threshold_integrals_1el [protected] |