ergo
SCF_unrestricted Class Reference

#include <SCF_unrestricted.h>

Inheritance diagram for SCF_unrestricted:
SCF_general

Public Member Functions

 SCF_unrestricted (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, int alpha_beta_diff_input)
 ~SCF_unrestricted ()
void get_Fock_matrices (symmMatrix &FockMatrix_a, symmMatrix &FockMatrix_b)
void get_no_of_electrons (int &noOfElectrons_a, int &noOfElectrons_b)
Public Member Functions inherited from SCF_general
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)

Private Member Functions

void initialize_matrices ()
void check_params ()
void get_starting_guess_density ()
void initialize_homo_lumo_limits ()
void write_matrices_to_file ()
void get_2e_part_and_energy ()
void output_sparsity_S_F_D (SCF_statistics &stats)
void calculate_energy ()
void get_FDSminusSDF ()
void get_error_measure ()
void add_to_DIIS_list ()
void update_best_fock_so_far ()
void combine_old_fock_matrices (ergo_real stepLength)
void use_diis_to_get_new_fock_matrix ()
void clear_diis_list ()
void clear_error_matrices ()
void save_current_fock_as_fprev ()
void get_new_density_matrix ()
void write_density_to_file ()
void save_final_potential ()
void add_random_disturbance_to_starting_guess ()
void output_expected_values_pos_operator ()
void output_density_images ()
void output_density_images_orbital (generalVector &eigVec, const std::string &filename_id)
void write_diag_dens_to_file ()
void report_final_results ()
void save_density_as_prevdens ()
void update_subspace_diff ()
void disturb_fock_matrix (ergo_real subspaceError)
void disturb_dens_matrix (ergo_real subspaceError)
void do_spin_flip (int atomCount)
void disturb_dens_matrix_exact (ergo_real subspaceError)
void save_full_matrices_for_matlab ()
void report_density_difference ()
void create_mtx_files_F (int const scfIter)
void create_mtx_files_D (int const scfIter)
void create_eigenvalues_files () const
void create_eigenvectors_files () const
void create_eigvec_file (const generalVector &eigVec_alpha, const generalVector &eigVec_beta, const char *vector_name, const char *filename_id) const
void create_gabedit_file () const
void compute_dipole_moment ()
void do_mulliken_pop_stuff ()
void compute_gradient_fixeddens ()
void get_S2 (ergo_real &S2_exact, ergo_real &S2)

Private Attributes

symmMatrix densityMatrix_alpha
symmMatrix densityMatrix_beta
symmMatrix FockMatrix_alpha
symmMatrix FockMatrix_beta
symmMatrix Fprev_alpha
symmMatrix Fprev_beta
symmMatrix Dprev_alpha
symmMatrix Dprev_beta
symmMatrix F_ort_prev_alpha
symmMatrix F_ort_prev_beta
symmMatrix D_ort_prev_alpha
symmMatrix D_ort_prev_beta
symmMatrix bestFockMatrixSoFar_alpha
symmMatrix bestFockMatrixSoFar_beta
symmMatrix bestFockMatrixSoFar2_alpha
symmMatrix bestFockMatrixSoFar2_beta
normalMatrix ErrorMatrix_alpha
normalMatrix ErrorMatrix_beta
symmMatrix G_alpha
symmMatrix G_beta
intervalType homoInterval_F_ort_prev_alpha
intervalType lumoInterval_F_ort_prev_alpha
intervalType homoInterval_F_ort_prev_beta
intervalType lumoInterval_F_ort_prev_beta
intervalType homoInterval_Fprev_alpha
intervalType lumoInterval_Fprev_alpha
intervalType homoInterval_Fprev_beta
intervalType lumoInterval_Fprev_beta
int alpha_beta_diff
int noOfElectrons_alpha
int noOfElectrons_beta
std::vector< generalVector > eigVecOCC_alpha
std::vector< generalVector > eigVecUNOCC_alpha
std::vector< ergo_real > eigValOCC_alpha
std::vector< ergo_real > eigValUNOCC_alpha
std::vector< generalVector > eigVecOCC_beta
std::vector< generalVector > eigVecUNOCC_beta
std::vector< ergo_real > eigValOCC_beta
std::vector< ergo_real > eigValUNOCC_beta

Additional Inherited Members

Protected Member Functions inherited from 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)
virtual ~SCF_general ()
ergo_real GetEuclideanNormOfMatrix (const symmMatrix &A)
Protected Attributes inherited from 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
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
DIISManager * DIIS
int noOfElectrons
SCF_statistics * curr_cycle_stats
GetDensFromFock DensFromFock

Constructor & Destructor Documentation

◆ SCF_unrestricted()

SCF_unrestricted::SCF_unrestricted ( 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,
int alpha_beta_diff_input )

References alpha_beta_diff, SCF_general::DensFromFock, determine_number_of_electrons_unrestricted(), SCF_general::DIIS, do_output(), LOG_AREA_SCF, LOG_CAT_ERROR, SCF_general::matOpts, SCF_general::noOfElectrons, noOfElectrons_alpha, noOfElectrons_beta, SCF_general::SCF_general(), and SCF_general::scfopts.

◆ ~SCF_unrestricted()

SCF_unrestricted::~SCF_unrestricted ( )

References SCF_general::DIIS.

Member Function Documentation

◆ add_random_disturbance_to_starting_guess()

void SCF_unrestricted::add_random_disturbance_to_starting_guess ( )
privatevirtual

Implements SCF_general.

References add_disturbance_to_matrix(), SCF_general::basisInfo, densityMatrix_alpha, densityMatrix_beta, SCF::DISTURB_ELEMENT_MAX_COUNT, do_output(), LOG_AREA_SCF, LOG_CAT_INFO, SCF_general::matOpts, and SCF_general::scfopts.

◆ add_to_DIIS_list()

void SCF_unrestricted::add_to_DIIS_list ( )
privatevirtual

Implements SCF_general.

References SCF_general::DIIS, do_output(), ErrorMatrix_alpha, ErrorMatrix_beta, FockMatrix_alpha, FockMatrix_beta, LOG_AREA_SCF, and LOG_CAT_ERROR.

◆ calculate_energy()

void SCF_unrestricted::calculate_energy ( )
privatevirtual

Implements SCF_general.

References densityMatrix_alpha, densityMatrix_beta, SCF_general::energy, SCF_general::energy_2el, SCF_general::H_core_Matrix, SCF_general::nuclearEnergy, and mat::MatrixSymmetric< real, matri >::trace_ab().

◆ check_params()

void SCF_unrestricted::check_params ( )
privatevirtual

Implements SCF_general.

◆ clear_diis_list()

void SCF_unrestricted::clear_diis_list ( )
privatevirtual

Implements SCF_general.

References SCF_general::DIIS.

◆ clear_error_matrices()

void SCF_unrestricted::clear_error_matrices ( )
privatevirtual

Implements SCF_general.

References ErrorMatrix_alpha, and ErrorMatrix_beta.

◆ combine_old_fock_matrices()

void SCF_unrestricted::combine_old_fock_matrices ( ergo_real stepLength)
privatevirtual

Implements SCF_general.

References bestFockMatrixSoFar2_alpha, bestFockMatrixSoFar2_beta, bestFockMatrixSoFar_alpha, bestFockMatrixSoFar_beta, FockMatrix_alpha, and FockMatrix_beta.

◆ compute_dipole_moment()

void SCF_unrestricted::compute_dipole_moment ( )
privatevirtual

Implements SCF_general.

References SCF_general::basisInfo, densityMatrix_alpha, densityMatrix_beta, do_output(), get_dipole_moment(), LOG_AREA_SCF, LOG_CAT_INFO, SCF_general::matOpts, and SCF_general::molecule.

◆ compute_gradient_fixeddens()

void SCF_unrestricted::compute_gradient_fixeddens ( )
privatevirtual

Implements SCF_general.

◆ create_eigenvalues_files()

void SCF_unrestricted::create_eigenvalues_files ( ) const
private

References eigValOCC_alpha, eigValOCC_beta, eigValUNOCC_alpha, and eigValUNOCC_beta.

Referenced by create_eigenvectors_files().

◆ create_eigenvectors_files()

void SCF_unrestricted::create_eigenvectors_files ( ) const
privatevirtual

Implements SCF_general.

References create_eigenvalues_files(), create_eigvec_file(), eigVecOCC_alpha, eigVecOCC_beta, eigVecUNOCC_alpha, and eigVecUNOCC_beta.

◆ create_eigvec_file()

void SCF_unrestricted::create_eigvec_file ( const generalVector & eigVec_alpha,
const generalVector & eigVec_beta,
const char * vector_name,
const char * filename_id ) const
private

References SCF_general::basisInfo, do_output(), mat::VectorGeneral< Treal, Tvector >::fullvector(), mat::VectorGeneral< Treal, Tvector >::is_empty(), LOG_AREA_SCF, LOG_CAT_INFO, LOG_CAT_WARNING, and SCF_general::matOpts.

Referenced by create_eigenvectors_files().

◆ create_gabedit_file()

void SCF_unrestricted::create_gabedit_file ( ) const
privatevirtual

Implements SCF_general.

References SCF_general::basisInfo, do_output(), eigValOCC_alpha, eigValOCC_beta, eigValUNOCC_alpha, eigValUNOCC_beta, eigVecOCC_alpha, eigVecOCC_beta, eigVecUNOCC_alpha, eigVecUNOCC_beta, get_atom_label_from_charge_int(), SquareFuncIntegrator::getShellFactor(), SCF_general::integralInfo, LOG_AREA_SCF, LOG_CAT_INFO, LOG_CAT_WARNING, SCF_general::matOpts, SCF_general::molecule, output_orbital_coeffs_in_gabedit_order(), template_blas_fabs(), and UNIT_one_Angstrom.

◆ create_mtx_files_D()

void SCF_unrestricted::create_mtx_files_D ( int const scfIter)
privatevirtual

Implements SCF_general.

References densityMatrix_alpha, densityMatrix_beta, do_output(), LOG_AREA_SCF, LOG_CAT_INFO, SCF_general::matOpts, SCF_general::scfopts, and write_matrix_in_matrix_market_format().

◆ create_mtx_files_F()

void SCF_unrestricted::create_mtx_files_F ( int const scfIter)
privatevirtual

Implements SCF_general.

References do_output(), FockMatrix_alpha, FockMatrix_beta, LOG_AREA_SCF, LOG_CAT_INFO, SCF_general::matOpts, SCF_general::scfopts, and write_matrix_in_matrix_market_format().

◆ disturb_dens_matrix()

void SCF_unrestricted::disturb_dens_matrix ( ergo_real subspaceError)
privatevirtual

Implements SCF_general.

◆ disturb_dens_matrix_exact()

void SCF_unrestricted::disturb_dens_matrix_exact ( ergo_real subspaceError)
privatevirtual

Implements SCF_general.

◆ disturb_fock_matrix()

void SCF_unrestricted::disturb_fock_matrix ( ergo_real subspaceError)
privatevirtual

Implements SCF_general.

◆ do_mulliken_pop_stuff()

void SCF_unrestricted::do_mulliken_pop_stuff ( )
privatevirtual

Implements SCF_general.

References SCF_general::basisInfo, densityMatrix_alpha, densityMatrix_beta, do_mulliken_atomic_charges(), do_mulliken_spin_densities(), do_output(), LOG_AREA_SCF, LOG_CAT_INFO, SCF_general::matOpts, SCF_general::molecule, and SCF_general::S_symm.

◆ do_spin_flip()

void SCF_unrestricted::do_spin_flip ( int atomCount)
privatevirtual

Implements SCF_general.

References SCF_general::basisInfo, densityMatrix_alpha, densityMatrix_beta, do_output(), LOG_AREA_SCF, LOG_CAT_INFO, SCF_general::matOpts, SCF_general::molecule, SCF_general::S_symm, template_blas_fabs(), and mat::MatrixSymmetric< real, matri >::trace_ab().

◆ get_2e_part_and_energy()

void SCF_unrestricted::get_2e_part_and_energy ( )
privatevirtual

Implements SCF_general.

References SCF_general::basisInfo, SCF_general::CAM_params, densityMatrix_alpha, densityMatrix_beta, do_output(), SCF_general::energy_2el, FockMatrix_alpha, FockMatrix_beta, G_alpha, G_beta, get_2e_matrices_and_energy_restricted_open(), get_2e_matrices_and_energy_sparse_unrestricted(), SCF_general::get_overlap_matrix(), SCF_general::gridParams, SCF_general::H_core_Matrix, SCF_general::integralInfo, SCF_general::J_K_params, LOG_AREA_SCF, LOG_CAT_ERROR, SCF_general::matOpts, SCF_general::molecule, SCF_general::noOfElectrons, printMat(), mat::MatrixBase< Treal, Tmatrix >::resetSizesAndBlocks(), and SCF_general::scfopts.

◆ get_error_measure()

void SCF_unrestricted::get_error_measure ( )
privatevirtual

Implements SCF_general.

References compute_maxabs_sparse(), do_output(), ErrorMatrix_alpha, ErrorMatrix_beta, SCF_general::errorMeasure, LOG_AREA_SCF, and LOG_CAT_INFO.

◆ get_FDSminusSDF()

void SCF_unrestricted::get_FDSminusSDF ( )
privatevirtual

Implements SCF_general.

References SCF_general::basisInfo, compute_FDSminusSDF_sparse(), densityMatrix_alpha, densityMatrix_beta, do_output(), ErrorMatrix_alpha, ErrorMatrix_beta, FockMatrix_alpha, FockMatrix_beta, LOG_AREA_SCF, LOG_CAT_INFO, SCF_general::matOpts, output_sparsity(), and SCF_general::S_symm.

◆ get_Fock_matrices()

void SCF_unrestricted::get_Fock_matrices ( symmMatrix & FockMatrix_a,
symmMatrix & FockMatrix_b )

References FockMatrix_alpha, and FockMatrix_beta.

◆ get_new_density_matrix()

void SCF_unrestricted::get_new_density_matrix ( )
privatevirtual

Implements SCF_general.

References compute_maxabs_sparse(), SCF_general::DensFromFock, densityMatrix_alpha, densityMatrix_beta, do_output(), eigValOCC_alpha, eigValOCC_beta, eigValUNOCC_alpha, eigValUNOCC_beta, eigVecOCC_alpha, eigVecOCC_beta, eigVecUNOCC_alpha, eigVecUNOCC_beta, SCF_general::electronicEntropyTerm, F_ort_prev_alpha, F_ort_prev_beta, FockMatrix_alpha, FockMatrix_beta, get_S2(), homoInterval_F_ort_prev_alpha, homoInterval_F_ort_prev_beta, homoInterval_Fprev_alpha, homoInterval_Fprev_beta, LOG_AREA_SCF, LOG_CAT_INFO, lumoInterval_F_ort_prev_alpha, lumoInterval_F_ort_prev_beta, lumoInterval_Fprev_alpha, lumoInterval_Fprev_beta, noOfElectrons_alpha, noOfElectrons_beta, SCF_general::S_symm, SCF_general::SCF_step, SCF_general::scfopts, and mat::MatrixSymmetric< real, matri >::trace_ab().

◆ get_no_of_electrons()

void SCF_unrestricted::get_no_of_electrons ( int & noOfElectrons_a,
int & noOfElectrons_b )

References noOfElectrons_alpha, and noOfElectrons_beta.

◆ get_S2()

void SCF_unrestricted::get_S2 ( ergo_real & S2_exact,
ergo_real & S2 )
private

References densityMatrix_alpha, densityMatrix_beta, do_output(), LOG_AREA_SCF, LOG_CAT_ERROR, SCF_general::matOpts, noOfElectrons_alpha, noOfElectrons_beta, mat::MatrixBase< Treal, Tmatrix >::resetSizesAndBlocks(), SCF_general::S_symm, and mat::MatrixGeneral< real, matri >::trace_ab().

Referenced by get_new_density_matrix(), and report_final_results().

◆ get_starting_guess_density()

void SCF_unrestricted::get_starting_guess_density ( )
privatevirtual

Implements SCF_general.

References SCF_general::basisInfo, SCF_general::DensFromFock, densityMatrix_alpha, densityMatrix_beta, do_output(), get_diag_matrix_from_file(), get_simple_starting_guess_sparse(), SCF_general::guessDmatFileName, SCF_general::H_core_Matrix, SCF_general::integralInfo, load_density_and_project_sparse(), LOG_AREA_SCF, LOG_CAT_ERROR, LOG_CAT_INFO, SCF_general::matOpts, noOfElectrons_alpha, noOfElectrons_beta, output_sparsity_symm(), SCF_general::S_symm, SCF_general::SCF_step, and SCF_general::scfopts.

◆ initialize_homo_lumo_limits()

void SCF_unrestricted::initialize_homo_lumo_limits ( )
privatevirtual

Implements SCF_general.

References homoInterval_F_ort_prev_alpha, homoInterval_F_ort_prev_beta, homoInterval_Fprev_alpha, homoInterval_Fprev_beta, lumoInterval_F_ort_prev_alpha, lumoInterval_F_ort_prev_beta, lumoInterval_Fprev_alpha, and lumoInterval_Fprev_beta.

◆ initialize_matrices()

void SCF_unrestricted::initialize_matrices ( )
privatevirtual

Implements SCF_general.

References bestFockMatrixSoFar2_alpha, bestFockMatrixSoFar2_beta, bestFockMatrixSoFar_alpha, bestFockMatrixSoFar_beta, densityMatrix_alpha, densityMatrix_beta, ErrorMatrix_alpha, ErrorMatrix_beta, F_ort_prev_alpha, F_ort_prev_beta, FockMatrix_alpha, FockMatrix_beta, Fprev_alpha, Fprev_beta, G_alpha, G_beta, and SCF_general::matOpts.

◆ output_density_images()

void SCF_unrestricted::output_density_images ( )
privatevirtual

Implements SCF_general.

References SCF_general::basisInfo, densityMatrix_alpha, densityMatrix_beta, do_density_images(), do_output(), LOG_AREA_SCF, LOG_CAT_INFO, SCF_general::matOpts, SCF_general::molecule, Util::TimeMeter::print(), and SCF_general::scfopts.

◆ output_density_images_orbital()

void SCF_unrestricted::output_density_images_orbital ( generalVector & eigVec,
const std::string & filename_id )
private

References do_output(), LOG_AREA_SCF, and LOG_CAT_ERROR.

◆ output_expected_values_pos_operator()

void SCF_unrestricted::output_expected_values_pos_operator ( )
privatevirtual

Implements SCF_general.

References do_output(), LOG_AREA_SCF, and LOG_CAT_ERROR.

◆ output_sparsity_S_F_D()

void SCF_unrestricted::output_sparsity_S_F_D ( SCF_statistics & stats)
privatevirtual

Implements SCF_general.

References SCF_general::basisInfo, densityMatrix_alpha, densityMatrix_beta, FockMatrix_alpha, FockMatrix_beta, output_sparsity_symm(), and SCF_general::S_symm.

◆ report_density_difference()

void SCF_unrestricted::report_density_difference ( )
privatevirtual

Implements SCF_general.

References densityMatrix_alpha, densityMatrix_beta, do_output(), Dprev_alpha, Dprev_beta, SCF_general::GetEuclideanNormOfMatrix(), LOG_AREA_SCF, and LOG_CAT_INFO.

◆ report_final_results()

void SCF_unrestricted::report_final_results ( )
privatevirtual

Implements SCF_general.

References do_output(), get_S2(), LOG_AREA_SCF, and LOG_CAT_RESULTS.

◆ save_current_fock_as_fprev()

void SCF_unrestricted::save_current_fock_as_fprev ( )
privatevirtual

Implements SCF_general.

References FockMatrix_alpha, FockMatrix_beta, Fprev_alpha, and Fprev_beta.

◆ save_density_as_prevdens()

void SCF_unrestricted::save_density_as_prevdens ( )
privatevirtual

Implements SCF_general.

References densityMatrix_alpha, densityMatrix_beta, Dprev_alpha, and Dprev_beta.

◆ save_final_potential()

void SCF_unrestricted::save_final_potential ( )
privatevirtual

Implements SCF_general.

References do_output(), LOG_AREA_SCF, and LOG_CAT_ERROR.

◆ save_full_matrices_for_matlab()

void SCF_unrestricted::save_full_matrices_for_matlab ( )
privatevirtual

Implements SCF_general.

◆ update_best_fock_so_far()

void SCF_unrestricted::update_best_fock_so_far ( )
privatevirtual

Implements SCF_general.

References bestFockMatrixSoFar2_alpha, bestFockMatrixSoFar2_beta, bestFockMatrixSoFar_alpha, bestFockMatrixSoFar_beta, FockMatrix_alpha, FockMatrix_beta, Fprev_alpha, and Fprev_beta.

◆ update_subspace_diff()

void SCF_unrestricted::update_subspace_diff ( )
privatevirtual

Implements SCF_general.

◆ use_diis_to_get_new_fock_matrix()

void SCF_unrestricted::use_diis_to_get_new_fock_matrix ( )
privatevirtual

Implements SCF_general.

References SCF_general::DIIS, do_output(), FockMatrix_alpha, FockMatrix_beta, LOG_AREA_SCF, LOG_CAT_ERROR, and SCF_general::matOpts.

◆ write_density_to_file()

void SCF_unrestricted::write_density_to_file ( )
privatevirtual

Implements SCF_general.

References SCF_general::basisInfo, ddf_writeShellListAndDensityMatricesToFile_sparse(), densityMatrix_alpha, densityMatrix_beta, do_output(), LOG_AREA_SCF, LOG_CAT_ERROR, SCF_general::matOpts, and prep_matrix_description_struct().

◆ write_diag_dens_to_file()

void SCF_unrestricted::write_diag_dens_to_file ( )
privatevirtual

Implements SCF_general.

References SCF_general::basisInfo, densityMatrix_alpha, densityMatrix_beta, SCF_general::matOpts, and write_diag_elements_to_file().

◆ write_matrices_to_file()

void SCF_unrestricted::write_matrices_to_file ( )
privatevirtual

Implements SCF_general.

References bestFockMatrixSoFar2_alpha, bestFockMatrixSoFar2_beta, bestFockMatrixSoFar_alpha, bestFockMatrixSoFar_beta, Dprev_alpha, Dprev_beta, F_ort_prev_alpha, F_ort_prev_beta, FockMatrix_alpha, FockMatrix_beta, Fprev_alpha, and Fprev_beta.

Member Data Documentation

◆ alpha_beta_diff

int SCF_unrestricted::alpha_beta_diff
private

Referenced by SCF_unrestricted().

◆ bestFockMatrixSoFar2_alpha

symmMatrix SCF_unrestricted::bestFockMatrixSoFar2_alpha
private

Referenced by combine_old_fock_matrices(), initialize_matrices(), update_best_fock_so_far(), and write_matrices_to_file().

◆ bestFockMatrixSoFar2_beta

symmMatrix SCF_unrestricted::bestFockMatrixSoFar2_beta
private

Referenced by combine_old_fock_matrices(), initialize_matrices(), update_best_fock_so_far(), and write_matrices_to_file().

◆ bestFockMatrixSoFar_alpha

symmMatrix SCF_unrestricted::bestFockMatrixSoFar_alpha
private

Referenced by combine_old_fock_matrices(), initialize_matrices(), update_best_fock_so_far(), and write_matrices_to_file().

◆ bestFockMatrixSoFar_beta

symmMatrix SCF_unrestricted::bestFockMatrixSoFar_beta
private

Referenced by combine_old_fock_matrices(), initialize_matrices(), update_best_fock_so_far(), and write_matrices_to_file().

◆ D_ort_prev_alpha

symmMatrix SCF_unrestricted::D_ort_prev_alpha
private

◆ D_ort_prev_beta

symmMatrix SCF_unrestricted::D_ort_prev_beta
private

◆ densityMatrix_alpha

symmMatrix SCF_unrestricted::densityMatrix_alpha
private

Referenced by add_random_disturbance_to_starting_guess(), calculate_energy(), compute_dipole_moment(), create_mtx_files_D(), do_mulliken_pop_stuff(), do_spin_flip(), get_2e_part_and_energy(), get_FDSminusSDF(), get_new_density_matrix(), get_S2(), get_starting_guess_density(), initialize_matrices(), output_density_images(), output_sparsity_S_F_D(), report_density_difference(), save_density_as_prevdens(), write_density_to_file(), and write_diag_dens_to_file().

◆ densityMatrix_beta

symmMatrix SCF_unrestricted::densityMatrix_beta
private

Referenced by add_random_disturbance_to_starting_guess(), calculate_energy(), compute_dipole_moment(), create_mtx_files_D(), do_mulliken_pop_stuff(), do_spin_flip(), get_2e_part_and_energy(), get_FDSminusSDF(), get_new_density_matrix(), get_S2(), get_starting_guess_density(), initialize_matrices(), output_density_images(), output_sparsity_S_F_D(), report_density_difference(), save_density_as_prevdens(), write_density_to_file(), and write_diag_dens_to_file().

◆ Dprev_alpha

symmMatrix SCF_unrestricted::Dprev_alpha
private

Referenced by report_density_difference(), save_density_as_prevdens(), and write_matrices_to_file().

◆ Dprev_beta

symmMatrix SCF_unrestricted::Dprev_beta
private

Referenced by report_density_difference(), save_density_as_prevdens(), and write_matrices_to_file().

◆ eigValOCC_alpha

std::vector<ergo_real> SCF_unrestricted::eigValOCC_alpha
private

Referenced by create_eigenvalues_files(), create_gabedit_file(), and get_new_density_matrix().

◆ eigValOCC_beta

std::vector<ergo_real> SCF_unrestricted::eigValOCC_beta
private

Referenced by create_eigenvalues_files(), create_gabedit_file(), and get_new_density_matrix().

◆ eigValUNOCC_alpha

std::vector<ergo_real> SCF_unrestricted::eigValUNOCC_alpha
private

Referenced by create_eigenvalues_files(), create_gabedit_file(), and get_new_density_matrix().

◆ eigValUNOCC_beta

std::vector<ergo_real> SCF_unrestricted::eigValUNOCC_beta
private

Referenced by create_eigenvalues_files(), create_gabedit_file(), and get_new_density_matrix().

◆ eigVecOCC_alpha

std::vector<generalVector> SCF_unrestricted::eigVecOCC_alpha
private

Referenced by create_eigenvectors_files(), create_gabedit_file(), and get_new_density_matrix().

◆ eigVecOCC_beta

std::vector<generalVector> SCF_unrestricted::eigVecOCC_beta
private

Referenced by create_eigenvectors_files(), create_gabedit_file(), and get_new_density_matrix().

◆ eigVecUNOCC_alpha

std::vector<generalVector> SCF_unrestricted::eigVecUNOCC_alpha
private

Referenced by create_eigenvectors_files(), create_gabedit_file(), and get_new_density_matrix().

◆ eigVecUNOCC_beta

std::vector<generalVector> SCF_unrestricted::eigVecUNOCC_beta
private

Referenced by create_eigenvectors_files(), create_gabedit_file(), and get_new_density_matrix().

◆ ErrorMatrix_alpha

normalMatrix SCF_unrestricted::ErrorMatrix_alpha
private

Referenced by add_to_DIIS_list(), clear_error_matrices(), get_error_measure(), get_FDSminusSDF(), and initialize_matrices().

◆ ErrorMatrix_beta

normalMatrix SCF_unrestricted::ErrorMatrix_beta
private

Referenced by add_to_DIIS_list(), clear_error_matrices(), get_error_measure(), get_FDSminusSDF(), and initialize_matrices().

◆ F_ort_prev_alpha

symmMatrix SCF_unrestricted::F_ort_prev_alpha
private

Referenced by get_new_density_matrix(), initialize_matrices(), and write_matrices_to_file().

◆ F_ort_prev_beta

symmMatrix SCF_unrestricted::F_ort_prev_beta
private

Referenced by get_new_density_matrix(), initialize_matrices(), and write_matrices_to_file().

◆ FockMatrix_alpha

symmMatrix SCF_unrestricted::FockMatrix_alpha
private

Referenced by add_to_DIIS_list(), combine_old_fock_matrices(), create_mtx_files_F(), get_2e_part_and_energy(), get_FDSminusSDF(), get_Fock_matrices(), get_new_density_matrix(), initialize_matrices(), output_sparsity_S_F_D(), save_current_fock_as_fprev(), update_best_fock_so_far(), use_diis_to_get_new_fock_matrix(), and write_matrices_to_file().

◆ FockMatrix_beta

symmMatrix SCF_unrestricted::FockMatrix_beta
private

Referenced by add_to_DIIS_list(), combine_old_fock_matrices(), create_mtx_files_F(), get_2e_part_and_energy(), get_FDSminusSDF(), get_Fock_matrices(), get_new_density_matrix(), initialize_matrices(), output_sparsity_S_F_D(), save_current_fock_as_fprev(), update_best_fock_so_far(), use_diis_to_get_new_fock_matrix(), and write_matrices_to_file().

◆ Fprev_alpha

symmMatrix SCF_unrestricted::Fprev_alpha
private

Referenced by initialize_matrices(), save_current_fock_as_fprev(), update_best_fock_so_far(), and write_matrices_to_file().

◆ Fprev_beta

symmMatrix SCF_unrestricted::Fprev_beta
private

Referenced by initialize_matrices(), save_current_fock_as_fprev(), update_best_fock_so_far(), and write_matrices_to_file().

◆ G_alpha

symmMatrix SCF_unrestricted::G_alpha
private

Referenced by get_2e_part_and_energy(), and initialize_matrices().

◆ G_beta

symmMatrix SCF_unrestricted::G_beta
private

Referenced by get_2e_part_and_energy(), and initialize_matrices().

◆ homoInterval_F_ort_prev_alpha

intervalType SCF_unrestricted::homoInterval_F_ort_prev_alpha
private

Referenced by get_new_density_matrix(), and initialize_homo_lumo_limits().

◆ homoInterval_F_ort_prev_beta

intervalType SCF_unrestricted::homoInterval_F_ort_prev_beta
private

Referenced by get_new_density_matrix(), and initialize_homo_lumo_limits().

◆ homoInterval_Fprev_alpha

intervalType SCF_unrestricted::homoInterval_Fprev_alpha
private

Referenced by get_new_density_matrix(), and initialize_homo_lumo_limits().

◆ homoInterval_Fprev_beta

intervalType SCF_unrestricted::homoInterval_Fprev_beta
private

Referenced by get_new_density_matrix(), and initialize_homo_lumo_limits().

◆ lumoInterval_F_ort_prev_alpha

intervalType SCF_unrestricted::lumoInterval_F_ort_prev_alpha
private

Referenced by get_new_density_matrix(), and initialize_homo_lumo_limits().

◆ lumoInterval_F_ort_prev_beta

intervalType SCF_unrestricted::lumoInterval_F_ort_prev_beta
private

Referenced by get_new_density_matrix(), and initialize_homo_lumo_limits().

◆ lumoInterval_Fprev_alpha

intervalType SCF_unrestricted::lumoInterval_Fprev_alpha
private

Referenced by get_new_density_matrix(), and initialize_homo_lumo_limits().

◆ lumoInterval_Fprev_beta

intervalType SCF_unrestricted::lumoInterval_Fprev_beta
private

Referenced by get_new_density_matrix(), and initialize_homo_lumo_limits().

◆ noOfElectrons_alpha

int SCF_unrestricted::noOfElectrons_alpha
private

Referenced by get_new_density_matrix(), get_no_of_electrons(), get_S2(), get_starting_guess_density(), and SCF_unrestricted().

◆ noOfElectrons_beta

int SCF_unrestricted::noOfElectrons_beta
private

Referenced by get_new_density_matrix(), get_no_of_electrons(), get_S2(), get_starting_guess_density(), and SCF_unrestricted().

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