ergo
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#include <SCF_general.h>
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] |
References basisInfo, BasisInfoStruct::noOfBasisFuncs, do_output(), LOG_CAT_INFO, LOG_AREA_SCF, output_current_memory_usage(), do_output_time(), VERSION, get_machine_epsilon(), get_host_name(), host_name_struct::s, get_working_directory(), working_directory_struct::s, molecule, Molecule::getExtremeInternuclearDistances(), UNIT_one_Angstrom, S_symm, mat::MatrixBase::resetSizesAndBlocks(), matOpts, SCF::MatOptions::size_block_info, compute_overlap_matrix_sparse(), SCF::MatOptions::permutationHML, LOG_CAT_ERROR, scfopts, SCF::Options::do_sparsity_investigation, output_distance_vs_magnitude(), SCF::MatOptions::inversePermutationHML, SCF::Options::sparsity_plots_resolution_r, SCF::Options::sparsity_plots_resolution_m, output_sparsity_symm(), SCF::Options::sparse_threshold_for_S, mat::MatrixSymmetric::nnz(), mat::MatrixSymmetric::eucl_thresh(), SCF::Options::create_mtx_file_S, SCF::Options::calculation_identifier, write_matrix_in_matrix_market_format(), SCF::Options::method_and_basis_set, SCF::Options::create_basis_func_coord_file, write_basis_func_coord_file(), mat::MatrixSymmetric::eucl(), invCholFactor, SCF::MatOptions::threshold_inch, mat::MatrixTriangular::inch(), mat::right, output_magnitude_histogram(), output_sparsity_triang(), SCF::Options::sparse_threshold_for_Z, mat::MatrixTriangular::nnz(), mat::MatrixTriangular::eucl_thresh(), mat::MatrixTriangular::frob(), invCholFactor_euclnorm, mat::MatrixTriangular::eucl(), SCF::MatOptions::sparse_threshold, mat::MatrixGeneral::eucl_thresh(), mat::transpose(), mat::MatrixGeneral::frob_diff(), SCF::Options::write_overlap_matrix, save_symmetric_matrix(), H_core_Matrix, SCF::Options::skip_H_core, LOG_CAT_WARNING, SCF::Options::use_simple_dense_H_core, extraCharges, Molecule::noOfAtoms, SCF::Options::electric_field, Vector3D::v, compute_h_core_matrix_simple_dense(), integralInfo, threshold_integrals_1el, SCF::Options::no_of_threads_for_V, compute_h_core_matrix_sparse(), SCF::Options::create_mtx_files_dipole, SCF::Options::purification_subspace_err_limit, SCF::Options::gap_expected_lower_bound, J_K_params, JK::Params::use_densfit_for_J, densfit_data, densfit_init(), basisInfoDensFit, noOfElectrons, Molecule::getNumberOfElectrons(), get_hf_weight_and_cam_params(), SCF::Options::use_dft, CAM_params, JK::ExchWeights::alpha, JK::ExchWeights::beta, JK::ExchWeights::mu, and JK::ExchWeights::computeRangeSeparatedExchange.
SCF_general::~SCF_general | ( | ) | [protected, virtual] |
References curr_cycle_stats.
virtual void SCF_general::add_random_disturbance_to_starting_guess | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::add_to_DIIS_list | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::calculate_energy | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::check_params | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::clear_diis_list | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::clear_error_matrices | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::combine_old_fock_matrices | ( | ergo_real | stepLength | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::compute_dipole_moment | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::create_gabedit_file | ( | ) | const [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::create_homo_eigvec_file | ( | ) | const [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::create_lumo_eigvec_file | ( | ) | const [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::create_mtx_files_D | ( | int const | scfIter | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::create_mtx_files_F | ( | int const | scfIter | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::disturb_dens_matrix | ( | ergo_real | subspaceError | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
virtual void SCF_general::disturb_dens_matrix_exact | ( | ergo_real | subspaceError | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::disturb_fock_matrix | ( | ergo_real | subspaceError | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
virtual void SCF_general::do_electron_dynamics | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::do_mulliken_pop_stuff | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
void SCF_general::do_SCF_iterations | ( | ) |
References do_output(), LOG_CAT_INFO, LOG_AREA_SCF, DIIS, DIISManager::Initialize(), scfopts, SCF::Options::max_no_of_diis_matrices, molecule, Molecule::getNuclearRepulsionEnergy(), Molecule::getNuclearElectricFieldEnergy(), SCF::Options::electric_field, nuclearEnergy, initialize_matrices(), J_K_params, JK::Params::threshold_J, JK::Params::threshold_K, check_params(), get_starting_guess_density(), SCF::Options::spin_flip_atom_count, do_spin_flip(), SCF::Options::starting_guess_disturbance, add_random_disturbance_to_starting_guess(), SCF::Options::write_guess_density_only, write_density_to_file(), SCF::Options::output_density_images_only, output_density_images(), SCF::Options::min_number_of_iterations, SCF::Options::use_simple_starting_guess, SCF::Options::step_length_start, curr_subspace_diff, initialize_homo_lumo_limits(), write_matrices_to_file(), output_current_memory_usage(), curr_cycle_stats, SCF_statistics::start_timer(), SCF_statistics::add_value(), basisInfo, BasisInfoStruct::noOfBasisFuncs, matOpts, SCF::MatOptions::sparse_matrix_block_size, do_output_time(), save_density_as_prevdens(), get_2e_part_and_energy(), output_sparsity_S_F_D(), get_memory_usage_by_procfile(), calculate_energy(), energy_2el, energy, get_FDSminusSDF(), SCF_statistics::stop_timer(), get_error_measure(), SCF::Options::use_artificial_subspace_disturbances, LOG_CAT_RESULTS, report_final_results(), SCF::Options::max_number_of_iterations, add_to_DIIS_list(), SCF::Options::no_of_impr_req_for_diis, errorMeasure, SCF::Options::error_maxabs_for_diis, SCF::Options::use_diis_always, update_best_fock_so_far(), combine_old_fock_matrices(), SCF::Options::no_of_careful_first_scf_steps, clear_diis_list(), DIISManager::GetNoOfIters(), use_diis_to_get_new_fock_matrix(), SCF::Options::break_on_energy_increase, SCF::Options::step_length_giveup, SCF::Options::max_restart_count, clear_error_matrices(), save_current_fock_as_fprev(), get_new_density_matrix(), report_density_difference(), disturb_dens_matrix_exact(), SCF::Options::subspace_factor_dens, update_subspace_diff(), SCF::Options::output_density_at_every_step, SCF::Options::create_mtx_files_F, create_mtx_files_F(), SCF::Options::create_mtx_files_D, create_mtx_files_D(), SCF::Options::output_homo_and_lumo_eigenvectors, create_homo_eigvec_file(), create_lumo_eigvec_file(), create_gabedit_file(), SCF::Options::output_statistics_mfiles, SCF_statistics::output_mfile(), compute_dipole_moment(), SCF::Options::output_mulliken_pop, do_mulliken_pop_stuff(), SCF::Options::save_full_matrices_for_matlab, save_full_matrices_for_matlab(), SCF::Options::save_final_potential, save_final_potential(), SCF::Options::output_density_images, SCF::Options::write_diag_dens_to_file, write_diag_dens_to_file(), SCF::Options::output_csr_matrices_for_gao, output_csr_matrices_for_gao(), SCF::Options::do_electron_dynamics, and do_electron_dynamics().
virtual void SCF_general::do_spin_flip | ( | int | atomCount | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::get_2e_part_and_energy | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
References energy, and nuclearEnergy.
Referenced by es_run().
virtual void SCF_general::get_error_measure | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::get_FDSminusSDF | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
void SCF_general::get_H_core_matrix | ( | symmMatrix & | H_core | ) |
References H_core_Matrix.
Referenced by es_run().
virtual void SCF_general::get_new_density_matrix | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
void SCF_general::get_overlap_matrix | ( | symmMatrix & | S | ) |
References S_symm.
Referenced by es_run(), and SCF_unrestricted::get_2e_part_and_energy().
virtual void SCF_general::get_starting_guess_density | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
ergo_real SCF_general::GetEuclideanNormOfMatrix | ( | const symmMatrix & | A | ) | [protected] |
References mat::MatrixSymmetric::eucl().
Referenced by SCF_restricted::report_density_difference(), and SCF_unrestricted::report_density_difference().
virtual void SCF_general::initialize_homo_lumo_limits | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::initialize_matrices | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::output_csr_matrices_for_gao | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::output_density_images | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::output_sparsity_S_F_D | ( | SCF_statistics & | stats | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::report_density_difference | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::report_final_results | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::save_current_fock_as_fprev | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::save_density_as_prevdens | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::save_final_potential | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::save_full_matrices_for_matlab | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::update_best_fock_so_far | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::update_subspace_diff | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::use_diis_to_get_new_fock_matrix | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::write_density_to_file | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::write_diag_dens_to_file | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
virtual void SCF_general::write_matrices_to_file | ( | ) | [protected, pure virtual] |
Implemented in SCF_unrestricted, and SCF_restricted.
Referenced by do_SCF_iterations().
const BasisInfoStruct& SCF_general::basisInfo [protected] |
Referenced by SCF_general(), do_SCF_iterations(), SCF_restricted::get_starting_guess_density(), SCF_restricted::add_random_disturbance_to_starting_guess(), SCF_restricted::get_2e_part_and_energy(), SCF_restricted::output_sparsity_S_F_D(), SCF_restricted::get_FDSminusSDF(), SCF_restricted::get_new_density_matrix(), SCF_restricted::write_density_to_file(), SCF_restricted::save_final_potential(), SCF_restricted::save_full_matrices_for_matlab(), SCF_restricted::output_csr_matrices_for_gao(), SCF_restricted::do_electron_dynamics(), SCF_restricted::write_diag_dens_to_file(), SCF_restricted::compute_dipole_moment(), SCF_restricted::do_mulliken_pop_stuff(), SCF_restricted::create_homo_eigvec_file(), SCF_restricted::create_lumo_eigvec_file(), SCF_restricted::create_gabedit_file(), SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), SCF_unrestricted::get_starting_guess_density(), SCF_unrestricted::add_random_disturbance_to_starting_guess(), SCF_unrestricted::get_2e_part_and_energy(), SCF_unrestricted::output_sparsity_S_F_D(), SCF_unrestricted::get_FDSminusSDF(), SCF_unrestricted::get_new_density_matrix(), SCF_unrestricted::write_density_to_file(), SCF_unrestricted::output_density_images(), SCF_unrestricted::do_spin_flip(), SCF_unrestricted::write_diag_dens_to_file(), SCF_unrestricted::compute_dipole_moment(), and SCF_unrestricted::do_mulliken_pop_stuff().
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] |
Referenced by do_SCF_iterations(), and SCF_restricted::update_subspace_diff().
DensfitData* SCF_general::densfit_data [protected] |
DIISManager* SCF_general::DIIS [protected] |
Referenced by do_SCF_iterations(), SCF_restricted::SCF_restricted(), SCF_restricted::~SCF_restricted(), SCF_restricted::add_to_DIIS_list(), SCF_restricted::use_diis_to_get_new_fock_matrix(), SCF_restricted::clear_diis_list(), SCF_unrestricted::SCF_unrestricted(), SCF_unrestricted::~SCF_unrestricted(), SCF_unrestricted::add_to_DIIS_list(), SCF_unrestricted::use_diis_to_get_new_fock_matrix(), and SCF_unrestricted::clear_diis_list().
ergo_real SCF_general::energy [protected] |
ergo_real SCF_general::energy_2el [protected] |
ergo_real SCF_general::errorMeasure [protected] |
Referenced by do_SCF_iterations(), SCF_restricted::get_error_measure(), and SCF_unrestricted::get_error_measure().
const Molecule& SCF_general::extraCharges [protected] |
Referenced by SCF_general(), and SCF_restricted::do_electron_dynamics().
const Dft::GridParams& SCF_general::gridParams [protected] |
Referenced by SCF_restricted::get_2e_part_and_energy(), and SCF_unrestricted::get_2e_part_and_energy().
const char* SCF_general::guessDmatFileName [protected] |
symmMatrix SCF_general::H_core_Matrix [protected] |
Referenced by SCF_general(), get_H_core_matrix(), SCF_restricted::get_starting_guess_density(), SCF_restricted::get_2e_part_and_energy(), SCF_restricted::calculate_energy(), SCF_unrestricted::get_starting_guess_density(), SCF_unrestricted::get_2e_part_and_energy(), and SCF_unrestricted::calculate_energy().
const IntegralInfo& SCF_general::integralInfo [protected] |
triangMatrix SCF_general::invCholFactor [protected] |
Referenced by SCF_general(), SCF_restricted::get_starting_guess_density(), SCF_restricted::get_2e_part_and_energy(), SCF_restricted::get_new_density_matrix(), SCF_restricted::do_electron_dynamics(), SCF_restricted::transform_with_invChol(), SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), SCF_unrestricted::get_starting_guess_density(), and SCF_unrestricted::get_new_density_matrix().
ergo_real SCF_general::invCholFactor_euclnorm [protected] |
Referenced by SCF_general(), SCF_restricted::get_starting_guess_density(), SCF_restricted::get_new_density_matrix(), SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), SCF_unrestricted::get_starting_guess_density(), and SCF_unrestricted::get_new_density_matrix().
const JK::Params& SCF_general::J_K_params [protected] |
const SCF::MatOptions& SCF_general::matOpts [protected] |
Referenced by SCF_general(), do_SCF_iterations(), SCF_restricted::initialize_matrices(), SCF_restricted::get_starting_guess_density(), SCF_restricted::add_random_disturbance_to_starting_guess(), SCF_restricted::get_2e_part_and_energy(), SCF_restricted::get_FDSminusSDF(), SCF_restricted::get_new_density_matrix(), SCF_restricted::write_density_to_file(), SCF_restricted::save_final_potential(), SCF_restricted::save_full_matrices_for_matlab(), SCF_restricted::output_csr_matrices_for_gao(), SCF_restricted::do_electron_dynamics(), SCF_restricted::write_diag_dens_to_file(), SCF_restricted::compute_dipole_moment(), SCF_restricted::do_mulliken_pop_stuff(), SCF_restricted::create_mtx_files_F(), SCF_restricted::create_mtx_files_D(), SCF_restricted::create_homo_eigvec_file(), SCF_restricted::create_lumo_eigvec_file(), SCF_restricted::create_gabedit_file(), SCF_restricted::get_non_ort_err_mat_normalized_in_ort_basis(), SCF_restricted::disturb_dens_matrix(), SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_dens_matrix_exact(), SCF_restricted::disturb_fock_matrix(), SCF_unrestricted::initialize_matrices(), SCF_unrestricted::get_starting_guess_density(), SCF_unrestricted::add_random_disturbance_to_starting_guess(), SCF_unrestricted::get_2e_part_and_energy(), SCF_unrestricted::get_FDSminusSDF(), SCF_unrestricted::use_diis_to_get_new_fock_matrix(), SCF_unrestricted::get_new_density_matrix(), SCF_unrestricted::write_density_to_file(), SCF_unrestricted::output_density_images(), SCF_unrestricted::do_spin_flip(), SCF_unrestricted::write_diag_dens_to_file(), SCF_unrestricted::get_S2(), SCF_unrestricted::compute_dipole_moment(), SCF_unrestricted::do_mulliken_pop_stuff(), SCF_unrestricted::create_mtx_files_F(), and SCF_unrestricted::create_mtx_files_D().
const Molecule& SCF_general::molecule [protected] |
Referenced by SCF_general(), do_SCF_iterations(), SCF_restricted::get_2e_part_and_energy(), SCF_restricted::do_electron_dynamics(), SCF_restricted::compute_dipole_moment(), SCF_restricted::do_mulliken_pop_stuff(), SCF_restricted::create_gabedit_file(), SCF_unrestricted::get_2e_part_and_energy(), SCF_unrestricted::output_density_images(), SCF_unrestricted::do_spin_flip(), SCF_unrestricted::compute_dipole_moment(), and SCF_unrestricted::do_mulliken_pop_stuff().
int SCF_general::noOfElectrons [protected] |
Referenced by SCF_general(), SCF_restricted::check_params(), SCF_restricted::get_starting_guess_density(), SCF_restricted::get_2e_part_and_energy(), SCF_restricted::get_new_density_matrix(), SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), SCF_unrestricted::SCF_unrestricted(), and SCF_unrestricted::get_2e_part_and_energy().
ergo_real SCF_general::nuclearEnergy [protected] |
symmMatrix SCF_general::S_symm [protected] |
Referenced by SCF_general(), get_overlap_matrix(), SCF_restricted::get_starting_guess_density(), SCF_restricted::output_sparsity_S_F_D(), SCF_restricted::get_FDSminusSDF(), SCF_restricted::get_new_density_matrix(), SCF_restricted::save_full_matrices_for_matlab(), SCF_restricted::output_csr_matrices_for_gao(), SCF_restricted::do_electron_dynamics(), SCF_restricted::do_mulliken_pop_stuff(), SCF_restricted::transform_with_S(), SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), SCF_unrestricted::get_starting_guess_density(), SCF_unrestricted::output_sparsity_S_F_D(), SCF_unrestricted::get_FDSminusSDF(), SCF_unrestricted::get_new_density_matrix(), SCF_unrestricted::do_spin_flip(), SCF_unrestricted::get_S2(), and SCF_unrestricted::do_mulliken_pop_stuff().
const SCF::Options& SCF_general::scfopts [protected] |
Referenced by SCF_general(), do_SCF_iterations(), SCF_restricted::get_starting_guess_density(), SCF_restricted::add_random_disturbance_to_starting_guess(), SCF_restricted::get_2e_part_and_energy(), SCF_restricted::get_new_density_matrix(), SCF_restricted::report_density_difference(), SCF_restricted::create_mtx_files_F(), SCF_restricted::create_mtx_files_D(), SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), SCF_unrestricted::get_starting_guess_density(), SCF_unrestricted::add_random_disturbance_to_starting_guess(), SCF_unrestricted::get_2e_part_and_energy(), SCF_unrestricted::get_new_density_matrix(), SCF_unrestricted::output_density_images(), SCF_unrestricted::create_mtx_files_F(), and SCF_unrestricted::create_mtx_files_D().
ergo_real SCF_general::threshold_integrals_1el [protected] |
Referenced by SCF_general().