ergo
SCF_general Class Referenceabstract

#include <SCF_general.h>

Inheritance diagram for SCF_general:
SCF_restricted SCF_unrestricted

Public Member Functions

void do_SCF_iterations ()
 
void get_overlap_matrix (symmMatrix &S)
 
void get_invCholFactor_matrix (triangMatrix &invCholFactor_)
 
void get_H_core_matrix (symmMatrix &H_core)
 
void get_energy (ergo_real &E, ergo_real &E_nuclear)
 

Protected Member Functions

 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)
 
virtual ~SCF_general ()
 
ergo_real GetEuclideanNormOfMatrix (const symmMatrix &A)
 
virtual void initialize_matrices ()=0
 
virtual void check_params ()=0
 
virtual void get_starting_guess_density ()=0
 
virtual void initialize_homo_lumo_limits ()=0
 
virtual void write_matrices_to_file ()=0
 
virtual void get_2e_part_and_energy ()=0
 
virtual void output_sparsity_S_F_D (SCF_statistics &stats)=0
 
virtual void calculate_energy ()=0
 
virtual void get_FDSminusSDF ()=0
 
virtual void get_error_measure ()=0
 
virtual void add_to_DIIS_list ()=0
 
virtual void update_best_fock_so_far ()=0
 
virtual void combine_old_fock_matrices (ergo_real stepLength)=0
 
virtual void use_diis_to_get_new_fock_matrix ()=0
 
virtual void clear_diis_list ()=0
 
virtual void clear_error_matrices ()=0
 
virtual void save_current_fock_as_fprev ()=0
 
virtual void get_new_density_matrix ()=0
 
virtual void write_density_to_file ()=0
 
virtual void save_final_potential ()=0
 
virtual void add_random_disturbance_to_starting_guess ()=0
 
virtual void output_expected_values_pos_operator ()=0
 
virtual void output_density_images ()=0
 
virtual void write_diag_dens_to_file ()=0
 
virtual void report_final_results ()=0
 
virtual void save_density_as_prevdens ()=0
 
virtual void update_subspace_diff ()=0
 
virtual void disturb_fock_matrix (ergo_real subspaceError)=0
 
virtual void disturb_dens_matrix (ergo_real subspaceError)=0
 
virtual void do_spin_flip (int atomCount)=0
 
virtual void disturb_dens_matrix_exact (ergo_real subspaceError)=0
 
virtual void save_full_matrices_for_matlab ()=0
 
virtual void report_density_difference ()=0
 
virtual void create_mtx_files_F (int const scfIter)=0
 
virtual void create_mtx_files_D (int const scfIter)=0
 
virtual void create_eigenvectors_files () const =0
 
virtual void create_gabedit_file () const =0
 
virtual void compute_dipole_moment ()=0
 
virtual void do_mulliken_pop_stuff ()=0
 
virtual void compute_gradient_fixeddens ()=0
 

Protected Attributes

const Moleculemolecule
 
const MoleculeextraCharges
 
const BasisInfoStructbasisInfo
 
const IntegralInfointegralInfo
 
const char * guessDmatFileName
 
const JK::ParamsJ_K_params
 
const Dft::GridParamsgridParams
 
const SCF::Optionsscfopts
 
const SCF::MatOptionsmatOpts
 
ergo_real threshold_integrals_1el
 
JK::ExchWeights CAM_params
 
int SCF_step
 
ergo_real nuclearEnergy
 
ergo_real energy_2el
 
ergo_real energy
 
ergo_real energy_2el_core
 
ergo_real energy_2el_valence
 
ergo_real energy_of_valence
 
ergo_real energy_reference
 
ergo_real electronicEntropyTerm
 
ergo_real errorMeasure
 
ergo_real curr_subspace_diff
 
symmMatrix S_symm
 
triangMatrix invCholFactor
 
ergo_real invCholFactor_euclnorm
 
symmMatrix H_core_Matrix
 
DIISManagerDIIS
 
int noOfElectrons
 
SCF_statisticscurr_cycle_stats
 
GetDensFromFock DensFromFock
 

Constructor & Destructor Documentation

◆ SCF_general()

SCF_general::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 
)
protected

References JK::ExchWeights::alpha, basisInfo, JK::ExchWeights::beta, SCF::Options::box_size_for_V_and_T, SCF::Options::calculation_identifier, CAM_params, SCF::Options::cht_blocksize, SCF::Options::cht_leavesSizeMax, compute_h_core_matrix_simple_dense(), compute_h_core_matrix_sparse(), compute_overlap_matrix_sparse(), JK::ExchWeights::computeRangeSeparatedExchange, SCF::Options::create_2el_integral_m_file, SCF::Options::create_basis_func_coord_file, SCF::Options::create_mtx_file_H_core, SCF::Options::create_mtx_file_S, SCF::Options::create_mtx_files_dipole, SCF::Options::create_mtx_files_S_and_quit, create_mtx_files_with_different_orderings(), DensFromFock, do_output(), do_output_time(), SCF::Options::electric_field, SCF::Options::electronic_temperature, electronicEntropyTerm, energy, energy_2el, energy_2el_core, energy_2el_valence, energy_of_valence, energy_reference, mat::MatrixGeneral< Treal, Tmatrix >::eucl_thresh(), extraCharges, SCF::Options::gap_expected_lower_bound, get_eucl_norm_try_different_acc(), get_hf_weight_and_cam_params(), get_host_name(), get_machine_epsilon(), GetDensFromFock::get_use_purification(), get_working_directory(), Molecule::getExtremeInternuclearDistancesQuadratic(), Molecule::getNoOfAtoms(), Molecule::getNuclearElectricFieldEnergy(), Molecule::getNumberOfElectrons(), H_core_Matrix, integralInfo, invCholFactor, invCholFactor_euclnorm, SCF::MatOptions::inversePermutationHML, LOG_AREA_SCF, LOG_CAT_ERROR, LOG_CAT_INFO, LOG_CAT_WARNING, matOpts, SCF::Options::method_and_basis_set, molecule, JK::ExchWeights::mu, SCF::Options::no_of_threads_for_V, BasisInfoStruct::noOfBasisFuncs, noOfElectrons, nuclearEnergy, output_current_memory_usage(), SCF::Options::output_homo_and_lumo_eigenvectors, output_sparsity_symm(), output_sparsity_triang(), SCF::MatOptions::permutationHML, Util::TimeMeter::print(), SCF::Options::puri_eig_acc_factor_for_guess, SCF::Options::purification_create_m_files, SCF::Options::purification_eigvalue_err_limit, SCF::Options::purification_ignore_failure, SCF::Options::purification_maxmul, SCF::Options::purification_stop_crit_norm, SCF::Options::purification_subspace_err_limit, SCF::Options::purification_truncation_norm, SCF::Options::purification_use_rand_perturbation_for_alleigsint, SCF::Options::purification_with_acceleration, mat::MatrixBase< Treal, Tmatrix >::resetSizesAndBlocks(), mat::right, host_name_struct::s, working_directory_struct::s, S_symm, SCF::Options::save_permuted_F_matrix_in_bin, save_symmetric_matrix(), scfopts, GetDensFromFock::set_cht_matrix_params(), GetDensFromFock::set_diagonalization_params(), GetDensFromFock::set_gap_expected_lower_bound(), GetDensFromFock::set_general_params(), GetDensFromFock::set_invCholFactor(), GetDensFromFock::set_output_homo_and_lumo_eigenvectors(), GetDensFromFock::set_purification_create_m_files(), GetDensFromFock::set_purification_ignore_failure(), GetDensFromFock::set_purification_limits(), GetDensFromFock::set_purification_maxmul(), GetDensFromFock::set_purification_use_rand_perturbation_for_alleigsint(), GetDensFromFock::set_save_permuted_F_matrix_in_bin(), GetDensFromFock::set_stopCriterionNormPurification(), GetDensFromFock::set_store_all_eigenvalues_to_file(), GetDensFromFock::set_truncationNormPurification(), GetDensFromFock::set_use_acceleration(), GetDensFromFock::set_use_diag_on_error(), GetDensFromFock::set_use_diag_on_error_guess(), GetDensFromFock::set_use_diagonalization(), GetDensFromFock::set_use_new_stopping_criterion(), GetDensFromFock::set_use_purification(), SCF::MatOptions::size_block_info, SCF::Options::skip_H_core, SCF::MatOptions::sparse_threshold, SCF::Options::sparse_threshold_for_S, SCF::Options::sparse_threshold_for_Z, SCF::Options::store_all_eigenvalues_to_file, template_blas_sqrt(), SCF::MatOptions::threshold_inch, threshold_integrals_1el, mat::transpose(), UNIT_one_Angstrom, GetDensFromFock::unset_generate_figures(), GetDensFromFock::unset_output_homo_and_lumo_eigenvectors(), GetDensFromFock::unset_purification_create_m_files(), GetDensFromFock::unset_purification_ignore_failure(), GetDensFromFock::unset_purification_use_rand_perturbation_for_alleigsint(), GetDensFromFock::unset_save_permuted_F_matrix_in_bin(), GetDensFromFock::unset_store_all_eigenvalues_to_file(), GetDensFromFock::unset_use_acceleration(), GetDensFromFock::unset_use_diag_on_error(), GetDensFromFock::unset_use_diag_on_error_guess(), GetDensFromFock::unset_use_diagonalization(), GetDensFromFock::unset_use_new_stopping_criterion(), GetDensFromFock::unset_use_purification(), SCF::Options::use_dft, SCF::Options::use_diag_on_error, SCF::Options::use_diag_on_error_guess, SCF::Options::use_diagonalization, SCF::Options::use_new_stopping_criterion, SCF::Options::use_simple_dense_H_core, Vector3D::v, VERSION, write_2el_integral_m_file(), write_basis_func_coord_file(), write_matrix_in_matrix_market_format(), and SCF::Options::write_overlap_matrix.

◆ ~SCF_general()

SCF_general::~SCF_general ( )
protectedvirtual

References curr_cycle_stats.

Member Function Documentation

◆ add_random_disturbance_to_starting_guess()

virtual void SCF_general::add_random_disturbance_to_starting_guess ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ add_to_DIIS_list()

virtual void SCF_general::add_to_DIIS_list ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ calculate_energy()

virtual void SCF_general::calculate_energy ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ check_params()

virtual void SCF_general::check_params ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ clear_diis_list()

virtual void SCF_general::clear_diis_list ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ clear_error_matrices()

virtual void SCF_general::clear_error_matrices ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ combine_old_fock_matrices()

virtual void SCF_general::combine_old_fock_matrices ( ergo_real  stepLength)
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ compute_dipole_moment()

virtual void SCF_general::compute_dipole_moment ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ compute_gradient_fixeddens()

virtual void SCF_general::compute_gradient_fixeddens ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ create_eigenvectors_files()

virtual void SCF_general::create_eigenvectors_files ( ) const
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ create_gabedit_file()

virtual void SCF_general::create_gabedit_file ( ) const
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ create_mtx_files_D()

virtual void SCF_general::create_mtx_files_D ( int const  scfIter)
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ create_mtx_files_F()

virtual void SCF_general::create_mtx_files_F ( int const  scfIter)
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ disturb_dens_matrix()

virtual void SCF_general::disturb_dens_matrix ( ergo_real  subspaceError)
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

◆ disturb_dens_matrix_exact()

virtual void SCF_general::disturb_dens_matrix_exact ( ergo_real  subspaceError)
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ disturb_fock_matrix()

virtual void SCF_general::disturb_fock_matrix ( ergo_real  subspaceError)
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

◆ do_mulliken_pop_stuff()

virtual void SCF_general::do_mulliken_pop_stuff ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ do_SCF_iterations()

void SCF_general::do_SCF_iterations ( )

References add_random_disturbance_to_starting_guess(), add_to_DIIS_list(), SCF_statistics::add_value(), basisInfo, SCF::Options::break_on_energy_increase, calculate_energy(), check_params(), clear_diis_list(), clear_error_matrices(), combine_old_fock_matrices(), SCF::Options::compute_core_density, compute_dipole_moment(), SCF::Options::compute_gradient_fixeddens, compute_gradient_fixeddens(), create_eigenvectors_files(), create_gabedit_file(), SCF::Options::create_mtx_files_D, create_mtx_files_D(), SCF::Options::create_mtx_files_F, create_mtx_files_F(), curr_cycle_stats, curr_subspace_diff, DIIS, disturb_dens_matrix_exact(), do_mulliken_pop_stuff(), do_output(), do_output_time(), do_spin_flip(), SCF::Options::electronic_temperature, electronicEntropyTerm, energy, energy_2el, energy_of_valence, energy_reference, SCF::Options::error_maxabs_for_diis, errorMeasure, get_2e_part_and_energy(), get_error_measure(), get_FDSminusSDF(), get_memory_usage_by_procfile(), get_new_density_matrix(), get_starting_guess_density(), DIISManager::GetNoOfIters(), mat::AllocatorManager< Treal >::getStatistics(), DIISManager::Initialize(), initialize_homo_lumo_limits(), initialize_matrices(), mat::AllocatorManager< Treal >::instance(), J_K_params, LOG_AREA_SCF, LOG_CAT_INFO, LOG_CAT_RESULTS, matOpts, SCF::Options::max_no_of_diis_matrices, SCF::Options::max_number_of_iterations, SCF::Options::max_restart_count, SCF::Options::min_number_of_iterations, SCF::Options::no_of_careful_first_scf_steps, SCF::Options::no_of_impr_req_for_diis, BasisInfoStruct::noOfBasisFuncs, nuclearEnergy, output_current_memory_usage(), SCF::Options::output_density_at_every_step, SCF::Options::output_density_images, output_density_images(), SCF::Options::output_density_images_only, SCF::Options::output_expected_values_pos_operator, output_expected_values_pos_operator(), SCF::Options::output_homo_and_lumo_eigenvectors, SCF_statistics::output_mfile(), SCF::Options::output_mulliken_pop, output_sparsity_S_F_D(), SCF::Options::output_statistics_mfiles, Util::TimeMeter::print(), report_density_difference(), report_final_results(), save_current_fock_as_fprev(), save_density_as_prevdens(), SCF::Options::save_final_potential, save_final_potential(), SCF::Options::save_full_matrices_for_matlab, save_full_matrices_for_matlab(), SCF_step, scfopts, SCF::MatOptions::sparse_matrix_block_size, SCF::Options::spin_flip_atom_count, SCF_statistics::start_timer(), SCF::Options::starting_guess_disturbance, SCF::Options::step_length_giveup, SCF::Options::step_length_start, SCF_statistics::stop_timer(), SCF::Options::subspace_factor_dens, JK::Params::threshold_J, JK::Params::threshold_K, UNIT_one_Kelvin, update_best_fock_so_far(), update_subspace_diff(), SCF::Options::use_artificial_subspace_disturbances, SCF::Options::use_diis_always, use_diis_to_get_new_fock_matrix(), SCF::Options::use_simple_starting_guess, write_density_to_file(), SCF::Options::write_diag_dens_to_file, write_diag_dens_to_file(), SCF::Options::write_guess_density_only, and write_matrices_to_file().

◆ do_spin_flip()

virtual void SCF_general::do_spin_flip ( int  atomCount)
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ get_2e_part_and_energy()

virtual void SCF_general::get_2e_part_and_energy ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ get_energy()

void SCF_general::get_energy ( ergo_real E,
ergo_real E_nuclear 
)

References energy, and nuclearEnergy.

◆ get_error_measure()

virtual void SCF_general::get_error_measure ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ get_FDSminusSDF()

virtual void SCF_general::get_FDSminusSDF ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ get_H_core_matrix()

void SCF_general::get_H_core_matrix ( symmMatrix H_core)

References H_core_Matrix.

◆ get_invCholFactor_matrix()

void SCF_general::get_invCholFactor_matrix ( triangMatrix invCholFactor_)

References invCholFactor.

◆ get_new_density_matrix()

virtual void SCF_general::get_new_density_matrix ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ get_overlap_matrix()

void SCF_general::get_overlap_matrix ( symmMatrix S)

◆ get_starting_guess_density()

virtual void SCF_general::get_starting_guess_density ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ GetEuclideanNormOfMatrix()

ergo_real SCF_general::GetEuclideanNormOfMatrix ( const symmMatrix A)
protected

◆ initialize_homo_lumo_limits()

virtual void SCF_general::initialize_homo_lumo_limits ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ initialize_matrices()

virtual void SCF_general::initialize_matrices ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ output_density_images()

virtual void SCF_general::output_density_images ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ output_expected_values_pos_operator()

virtual void SCF_general::output_expected_values_pos_operator ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ output_sparsity_S_F_D()

virtual void SCF_general::output_sparsity_S_F_D ( SCF_statistics stats)
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ report_density_difference()

virtual void SCF_general::report_density_difference ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ report_final_results()

virtual void SCF_general::report_final_results ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ save_current_fock_as_fprev()

virtual void SCF_general::save_current_fock_as_fprev ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ save_density_as_prevdens()

virtual void SCF_general::save_density_as_prevdens ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ save_final_potential()

virtual void SCF_general::save_final_potential ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ save_full_matrices_for_matlab()

virtual void SCF_general::save_full_matrices_for_matlab ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ update_best_fock_so_far()

virtual void SCF_general::update_best_fock_so_far ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ update_subspace_diff()

virtual void SCF_general::update_subspace_diff ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ use_diis_to_get_new_fock_matrix()

virtual void SCF_general::use_diis_to_get_new_fock_matrix ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ write_density_to_file()

virtual void SCF_general::write_density_to_file ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ write_diag_dens_to_file()

virtual void SCF_general::write_diag_dens_to_file ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

◆ write_matrices_to_file()

virtual void SCF_general::write_matrices_to_file ( )
protectedpure virtual

Implemented in SCF_restricted, and SCF_unrestricted.

Referenced by do_SCF_iterations().

Member Data Documentation

◆ basisInfo

◆ CAM_params

◆ curr_cycle_stats

◆ curr_subspace_diff

ergo_real SCF_general::curr_subspace_diff
protected

◆ DensFromFock

◆ DIIS

◆ electronicEntropyTerm

◆ energy

◆ energy_2el

◆ energy_2el_core

ergo_real SCF_general::energy_2el_core
protected

◆ energy_2el_valence

ergo_real SCF_general::energy_2el_valence
protected

◆ energy_of_valence

ergo_real SCF_general::energy_of_valence
protected

◆ energy_reference

ergo_real SCF_general::energy_reference
protected

◆ errorMeasure

◆ extraCharges

const Molecule& SCF_general::extraCharges
protected

Referenced by SCF_general().

◆ gridParams

const Dft::GridParams& SCF_general::gridParams
protected

◆ guessDmatFileName

const char* SCF_general::guessDmatFileName
protected

◆ H_core_Matrix

◆ integralInfo

◆ invCholFactor

◆ invCholFactor_euclnorm

ergo_real SCF_general::invCholFactor_euclnorm
protected

Referenced by SCF_general().

◆ J_K_params

◆ matOpts

const SCF::MatOptions& SCF_general::matOpts
protected

Referenced by SCF_unrestricted::add_random_disturbance_to_starting_guess(), SCF_restricted::add_random_disturbance_to_starting_guess(), SCF_unrestricted::compute_dipole_moment(), SCF_restricted::compute_dipole_moment(), SCF_restricted::compute_gradient_fixeddens(), SCF_unrestricted::create_eigvec_file(), SCF_restricted::create_eigvec_file(), SCF_unrestricted::create_gabedit_file(), SCF_restricted::create_gabedit_file(), SCF_unrestricted::create_mtx_files_D(), SCF_restricted::create_mtx_files_D(), SCF_unrestricted::create_mtx_files_F(), SCF_restricted::create_mtx_files_F(), SCF_restricted::disturb_dens_matrix(), SCF_restricted::disturb_dens_matrix_exact(), SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), SCF_unrestricted::do_mulliken_pop_stuff(), SCF_restricted::do_mulliken_pop_stuff(), do_SCF_iterations(), SCF_unrestricted::do_spin_flip(), SCF_unrestricted::get_2e_part_and_energy(), SCF_restricted::get_2e_part_and_energy(), SCF_restricted::get_expected_values_pos_operator(), SCF_unrestricted::get_FDSminusSDF(), SCF_restricted::get_FDSminusSDF(), SCF_restricted::get_non_ort_err_mat_normalized_in_ort_basis(), SCF_unrestricted::get_S2(), SCF_unrestricted::get_starting_guess_density(), SCF_restricted::get_starting_guess_density(), SCF_unrestricted::initialize_matrices(), SCF_restricted::initialize_matrices(), SCF_unrestricted::output_density_images(), SCF_restricted::output_density_images(), SCF_restricted::output_density_images_orbital(), SCF_restricted::save_final_potential(), SCF_restricted::save_full_matrices_for_matlab(), SCF_general(), SCF_unrestricted::use_diis_to_get_new_fock_matrix(), SCF_unrestricted::write_density_to_file(), SCF_restricted::write_density_to_file(), SCF_unrestricted::write_diag_dens_to_file(), and SCF_restricted::write_diag_dens_to_file().

◆ molecule

◆ noOfElectrons

◆ nuclearEnergy

◆ S_symm

◆ SCF_step

◆ scfopts

◆ threshold_integrals_1el

ergo_real SCF_general::threshold_integrals_1el
protected

The documentation for this class was generated from the following files: