ergo
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#include <SCF_general.h>
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 |
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protected |
References basisInfo, CAM_params, compute_h_core_matrix_simple_dense(), compute_h_core_matrix_sparse(), compute_overlap_matrix_sparse(), create_mtx_files_with_different_orderings(), curr_cycle_stats, DensFromFock, DIIS, do_output(), do_output_time(), electronicEntropyTerm, energy, energy_2el, energy_2el_core, energy_2el_valence, energy_of_valence, energy_reference, mat::MatrixGeneral< Treal, Tmatrix >::eucl_thresh(), extraCharges, mat::MatrixGeneral< real, matri >::frob_diff(), get_eucl_norm_try_different_acc(), get_hf_weight_and_cam_params(), get_host_name(), get_machine_epsilon(), get_working_directory(), mat::getMachineEpsilon(), gridParams, guessDmatFileName, H_core_Matrix, integralInfo, invCholFactor, invCholFactor_euclnorm, J_K_params, LOG_AREA_SCF, LOG_CAT_ERROR, LOG_CAT_INFO, LOG_CAT_WARNING, matOpts, molecule, noOfElectrons, nuclearEnergy, output_current_memory_usage(), output_sparsity_symm(), output_sparsity_triang(), Util::TimeMeter::print(), mat::MatrixBase< Treal, Tmatrix >::resetSizesAndBlocks(), mat::right, host_name_struct::s, working_directory_struct::s, S_symm, save_symmetric_matrix(), scfopts, template_blas_sqrt(), threshold_integrals_1el, UNIT_one_Angstrom, VERSION, write_2el_integral_m_file(), write_basis_func_coord_file(), and write_matrix_in_matrix_market_format().
Referenced by SCF_restricted::SCF_restricted(), and SCF_unrestricted::SCF_unrestricted().
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protectedvirtual |
References curr_cycle_stats.
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
void SCF_general::do_SCF_iterations | ( | ) |
References add_random_disturbance_to_starting_guess(), add_to_DIIS_list(), basisInfo, calculate_energy(), check_params(), clear_diis_list(), clear_error_matrices(), combine_old_fock_matrices(), compute_dipole_moment(), compute_gradient_fixeddens(), create_eigenvectors_files(), create_gabedit_file(), create_mtx_files_D(), 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(), electronicEntropyTerm, energy, energy_2el, energy_of_valence, energy_reference, errorMeasure, get_2e_part_and_energy(), get_error_measure(), get_FDSminusSDF(), get_memory_usage_by_procfile(), get_new_density_matrix(), get_starting_guess_density(), mat::AllocatorManager< Treal >::getStatistics(), initialize_homo_lumo_limits(), initialize_matrices(), mat::AllocatorManager< Treal >::instance(), J_K_params, LOG_AREA_SCF, LOG_CAT_INFO, LOG_CAT_RESULTS, matOpts, nuclearEnergy, output_current_memory_usage(), output_density_images(), output_expected_values_pos_operator(), output_sparsity_S_F_D(), Util::TimeMeter::print(), report_density_difference(), report_final_results(), save_current_fock_as_fprev(), save_density_as_prevdens(), save_final_potential(), save_full_matrices_for_matlab(), SCF_step, scfopts, UNIT_one_Kelvin, update_best_fock_so_far(), update_subspace_diff(), use_diis_to_get_new_fock_matrix(), write_density_to_file(), write_diag_dens_to_file(), and write_matrices_to_file().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
References energy, and nuclearEnergy.
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
void SCF_general::get_H_core_matrix | ( | symmMatrix & | H_core | ) |
References H_core_Matrix.
void SCF_general::get_invCholFactor_matrix | ( | triangMatrix & | invCholFactor_ | ) |
References invCholFactor.
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
void SCF_general::get_overlap_matrix | ( | symmMatrix & | S | ) |
References S_symm.
Referenced by SCF_unrestricted::get_2e_part_and_energy().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protected |
References A, mat::getMachineEpsilon(), and template_blas_sqrt().
Referenced by SCF_restricted::report_density_difference(), and SCF_unrestricted::report_density_difference().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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protectedpure virtual |
Implemented in SCF_restricted, and SCF_unrestricted.
Referenced by do_SCF_iterations().
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Referenced by SCF_restricted::add_random_disturbance_to_starting_guess(), SCF_unrestricted::add_random_disturbance_to_starting_guess(), SCF_restricted::compute_dipole_moment(), SCF_unrestricted::compute_dipole_moment(), SCF_restricted::compute_gradient_fixeddens(), SCF_restricted::create_eigvec_file(), SCF_unrestricted::create_eigvec_file(), SCF_restricted::create_gabedit_file(), SCF_unrestricted::create_gabedit_file(), SCF_restricted::do_mulliken_pop_stuff(), SCF_unrestricted::do_mulliken_pop_stuff(), do_SCF_iterations(), SCF_unrestricted::do_spin_flip(), SCF_restricted::get_2e_part_and_energy(), SCF_unrestricted::get_2e_part_and_energy(), SCF_restricted::get_expected_values_pos_operator(), SCF_restricted::get_FDSminusSDF(), SCF_unrestricted::get_FDSminusSDF(), SCF_restricted::get_new_density_matrix(), SCF_restricted::get_starting_guess_density(), SCF_unrestricted::get_starting_guess_density(), SCF_restricted::output_density_images(), SCF_unrestricted::output_density_images(), SCF_restricted::output_density_images_orbital(), SCF_restricted::output_sparsity_S_F_D(), SCF_unrestricted::output_sparsity_S_F_D(), SCF_restricted::save_final_potential(), SCF_restricted::save_full_matrices_for_matlab(), SCF_general(), SCF_restricted::write_density_to_file(), SCF_unrestricted::write_density_to_file(), SCF_restricted::write_diag_dens_to_file(), and SCF_unrestricted::write_diag_dens_to_file().
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Referenced by do_SCF_iterations(), and SCF_restricted::update_subspace_diff().
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Referenced by SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), SCF_restricted::get_new_density_matrix(), SCF_unrestricted::get_new_density_matrix(), SCF_restricted::get_starting_guess_density(), SCF_unrestricted::get_starting_guess_density(), SCF_general(), SCF_restricted::SCF_restricted(), and SCF_unrestricted::SCF_unrestricted().
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Referenced by SCF_restricted::add_to_DIIS_list(), SCF_unrestricted::add_to_DIIS_list(), SCF_restricted::clear_diis_list(), SCF_unrestricted::clear_diis_list(), do_SCF_iterations(), SCF_general(), SCF_restricted::SCF_restricted(), SCF_unrestricted::SCF_unrestricted(), SCF_restricted::use_diis_to_get_new_fock_matrix(), SCF_unrestricted::use_diis_to_get_new_fock_matrix(), SCF_restricted::~SCF_restricted(), and SCF_unrestricted::~SCF_unrestricted().
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Referenced by SCF_restricted::calculate_energy(), SCF_restricted::get_2e_part_and_energy(), and SCF_general().
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Referenced by SCF_restricted::calculate_energy(), SCF_restricted::get_2e_part_and_energy(), and SCF_general().
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Referenced by SCF_restricted::calculate_energy(), do_SCF_iterations(), and SCF_general().
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Referenced by SCF_restricted::calculate_energy(), do_SCF_iterations(), and SCF_general().
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Referenced by do_SCF_iterations(), SCF_restricted::get_error_measure(), and SCF_unrestricted::get_error_measure().
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Referenced by SCF_general().
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Referenced by SCF_restricted::calculate_energy(), SCF_unrestricted::calculate_energy(), SCF_restricted::get_2e_part_and_energy(), SCF_unrestricted::get_2e_part_and_energy(), get_H_core_matrix(), SCF_restricted::get_starting_guess_density(), SCF_unrestricted::get_starting_guess_density(), and SCF_general().
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Referenced by SCF_restricted::compute_gradient_fixeddens(), SCF_restricted::create_gabedit_file(), SCF_unrestricted::create_gabedit_file(), SCF_restricted::get_2e_part_and_energy(), SCF_unrestricted::get_2e_part_and_energy(), SCF_restricted::get_starting_guess_density(), SCF_unrestricted::get_starting_guess_density(), and SCF_general().
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Referenced by SCF_general().
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Referenced by SCF_restricted::add_random_disturbance_to_starting_guess(), SCF_unrestricted::add_random_disturbance_to_starting_guess(), SCF_restricted::compute_dipole_moment(), SCF_unrestricted::compute_dipole_moment(), SCF_restricted::compute_gradient_fixeddens(), SCF_restricted::create_eigvec_file(), SCF_unrestricted::create_eigvec_file(), SCF_restricted::create_gabedit_file(), SCF_unrestricted::create_gabedit_file(), SCF_restricted::create_mtx_files_D(), SCF_unrestricted::create_mtx_files_D(), SCF_restricted::create_mtx_files_F(), SCF_unrestricted::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_restricted::do_mulliken_pop_stuff(), SCF_unrestricted::do_mulliken_pop_stuff(), do_SCF_iterations(), SCF_unrestricted::do_spin_flip(), SCF_restricted::get_2e_part_and_energy(), SCF_unrestricted::get_2e_part_and_energy(), SCF_restricted::get_expected_values_pos_operator(), SCF_restricted::get_FDSminusSDF(), SCF_unrestricted::get_FDSminusSDF(), SCF_restricted::get_non_ort_err_mat_normalized_in_ort_basis(), SCF_unrestricted::get_S2(), SCF_restricted::get_starting_guess_density(), SCF_unrestricted::get_starting_guess_density(), SCF_restricted::initialize_matrices(), SCF_unrestricted::initialize_matrices(), SCF_restricted::output_density_images(), SCF_unrestricted::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::SCF_unrestricted(), SCF_unrestricted::use_diis_to_get_new_fock_matrix(), SCF_restricted::write_density_to_file(), SCF_unrestricted::write_density_to_file(), SCF_restricted::write_diag_dens_to_file(), and SCF_unrestricted::write_diag_dens_to_file().
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Referenced by SCF_restricted::compute_dipole_moment(), SCF_unrestricted::compute_dipole_moment(), SCF_restricted::compute_gradient_fixeddens(), SCF_restricted::create_gabedit_file(), SCF_unrestricted::create_gabedit_file(), SCF_restricted::do_mulliken_pop_stuff(), SCF_unrestricted::do_mulliken_pop_stuff(), SCF_unrestricted::do_spin_flip(), SCF_restricted::get_2e_part_and_energy(), SCF_unrestricted::get_2e_part_and_energy(), SCF_restricted::get_expected_values_pos_operator(), SCF_restricted::output_density_images(), SCF_unrestricted::output_density_images(), SCF_restricted::output_density_images_orbital(), and SCF_general().
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Referenced by SCF_restricted::do_mulliken_pop_stuff(), SCF_unrestricted::do_mulliken_pop_stuff(), SCF_unrestricted::do_spin_flip(), SCF_restricted::get_FDSminusSDF(), SCF_unrestricted::get_FDSminusSDF(), SCF_restricted::get_new_density_matrix(), SCF_unrestricted::get_new_density_matrix(), get_overlap_matrix(), SCF_unrestricted::get_S2(), SCF_restricted::get_starting_guess_density(), SCF_unrestricted::get_starting_guess_density(), SCF_restricted::output_sparsity_S_F_D(), SCF_unrestricted::output_sparsity_S_F_D(), SCF_restricted::save_full_matrices_for_matlab(), SCF_general(), and SCF_restricted::transform_with_S().
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Referenced by SCF_restricted::add_random_disturbance_to_starting_guess(), SCF_unrestricted::add_random_disturbance_to_starting_guess(), SCF_restricted::calculate_energy(), SCF_restricted::compute_gradient_fixeddens(), SCF_restricted::create_mtx_files_D(), SCF_unrestricted::create_mtx_files_D(), SCF_restricted::create_mtx_files_F(), SCF_unrestricted::create_mtx_files_F(), do_SCF_iterations(), SCF_restricted::get_2e_part_and_energy(), SCF_unrestricted::get_2e_part_and_energy(), SCF_restricted::get_new_density_matrix(), SCF_unrestricted::get_new_density_matrix(), SCF_restricted::get_starting_guess_density(), SCF_unrestricted::get_starting_guess_density(), SCF_restricted::output_density_images(), SCF_unrestricted::output_density_images(), SCF_restricted::output_density_images_orbital(), SCF_restricted::report_density_difference(), SCF_general(), SCF_restricted::SCF_restricted(), SCF_unrestricted::SCF_unrestricted(), and SCF_restricted::write_density_to_file().
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Referenced by SCF_restricted::compute_gradient_fixeddens(), and SCF_general().