ergo
SCF_restricted Class Reference

#include <SCF_restricted.h>

Inheritance diagram for SCF_restricted:
SCF_general

Public Member Functions

 SCF_restricted (const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const BasisInfoStruct &basisInfoDensFit_, const IntegralInfo &integralInfo_, const char *guessDmatFileNamePtr, const JK::Params &J_K_paramsPtr, const Dft::GridParams &gridParams_, const SCF::Options &scfopts, const SCF::MatOptions &matOpts, ergo_real threshold_integrals_1el_input)
 
 ~SCF_restricted ()
 
void get_Fock_matrix (symmMatrix &FockMatrix_)
 
void get_density_matrix (symmMatrix &densityMatrix_)
 
- 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_density_images ()
 
void prepare_stochastic_orbitals ()
 
void output_csr_matrices_for_gao ()
 
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_homo_eigvec_file () const
 
void create_lumo_eigvec_file () const
 
void create_gabedit_file () const
 
void compute_dipole_moment ()
 
void do_mulliken_pop_stuff ()
 
void compute_gradient_fixeddens ()
 
void get_non_ort_err_mat_normalized_in_ort_basis (symmMatrix &randomMatrix, int transform_with_S_also)
 
void transform_with_S (symmMatrix &A)
 Transform matrix A to S*A*S. More...
 
void transform_with_invChol (symmMatrix &A)
 Transform matrix A to invCholT*A*invChol. More...
 
void disturb_dens_matrix_exact_try (const symmMatrix &randomMatrix, const symmMatrix &orgDensMatrix, ergo_real disturbanceFactor, ergo_real &resultSinTheta, symmMatrix &resultDensMatrix)
 

Private Attributes

symmMatrix densityMatrix
 
symmMatrix densityMatrix_core
 
symmMatrix twoel_matrix_core
 
symmMatrix FockMatrix
 
symmMatrix Fprev
 
symmMatrix Dprev
 
symmMatrix F_ort_prev
 
symmMatrix bestFockMatrixSoFar
 
symmMatrix bestFockMatrixSoFar2
 
normalMatrix ErrorMatrix
 
symmMatrix J_matrix
 
symmMatrix K_matrix
 
symmMatrix Fxc_matrix
 
generalVector eigVecLUMO
 
generalVector eigVecHOMO
 
intervalType homoInterval_F_ort_prev
 
intervalType lumoInterval_F_ort_prev
 
intervalType homoInterval_Fprev
 
intervalType lumoInterval_Fprev
 
std::vector< std::vector< ergo_real > > stochastic_orbitals
 

Additional Inherited Members

- Protected Member Functions inherited from 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)
 
virtual ~SCF_general ()
 
ergo_real GetEuclideanNormOfMatrix (const symmMatrix &A)
 
- Protected Attributes inherited from SCF_general
const Moleculemolecule
 
const MoleculeextraCharges
 
const BasisInfoStructbasisInfo
 
const BasisInfoStructbasisInfoDensFit
 
const IntegralInfointegralInfo
 
const char * guessDmatFileName
 
const JK::ParamsJ_K_params
 
const Dft::GridParamsgridParams
 
const SCF::Optionsscfopts
 
const SCF::MatOptionsmatOpts
 
ergo_real threshold_integrals_1el
 
DensfitDatadensfit_data
 
JK::ExchWeights CAM_params
 
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
 

Constructor & Destructor Documentation

SCF_restricted::SCF_restricted ( const Molecule molecule_,
const Molecule extraCharges_,
const BasisInfoStruct basisInfo_,
const BasisInfoStruct basisInfoDensFit_,
const IntegralInfo integralInfo_,
const char *  guessDmatFileNamePtr,
const JK::Params J_K_paramsPtr,
const Dft::GridParams gridParams_,
const SCF::Options scfopts,
const SCF::MatOptions matOpts,
ergo_real  threshold_integrals_1el_input 
)

References SCF_general::DIIS.

SCF_restricted::~SCF_restricted ( )

References SCF_general::DIIS.

Member Function Documentation

void SCF_restricted::add_to_DIIS_list ( )
privatevirtual
void SCF_restricted::check_params ( )
privatevirtual
void SCF_restricted::clear_diis_list ( )
privatevirtual

Implements SCF_general.

References SCF_general::DIIS.

void SCF_restricted::clear_error_matrices ( )
privatevirtual
void SCF_restricted::combine_old_fock_matrices ( ergo_real  stepLength)
privatevirtual
void SCF_restricted::do_spin_flip ( int  atomCount)
privatevirtual

Implements SCF_general.

void SCF_restricted::get_2e_part_and_energy ( )
privatevirtual

Implements SCF_general.

References SCF_statistics::add_value(), SCF_general::basisInfo, SCF_general::basisInfoDensFit, SCF_general::CAM_params, check_if_matrix_contains_strange_elements(), SCF::Options::compute_core_density, SCF_general::curr_cycle_stats, SCF_general::densfit_data, densityMatrix, densityMatrix_core, SCF::Options::do_acc_scan_J, do_acc_scan_J(), SCF::Options::do_acc_scan_K, do_acc_scan_K(), SCF::Options::do_acc_scan_Vxc, do_acc_scan_Vxc(), SCF::Options::do_f_thresh_verification, do_output(), SCF::Options::do_sparsity_investigation, SCF_general::energy_2el, SCF_general::energy_2el_core, SCF_general::energy_2el_valence, mat::MatrixSymmetric< Treal, Tmatrix >::eucl(), mat::MatrixSymmetric< Treal, Tmatrix >::eucl_diff(), mat::MatrixSymmetric< Treal, Tmatrix >::eucl_thresh(), FockMatrix, Fprev, mat::MatrixSymmetric< Treal, Tmatrix >::frob(), mat::MatrixSymmetric< Treal, Tmatrix >::frob_diff(), Fxc_matrix, SCF::Options::gap_expected_lower_bound, get_2e_matrix_and_energy_sparse(), get_machine_epsilon(), SCF_general::gridParams, SCF_general::H_core_Matrix, homoInterval_Fprev, mat::Interval< Treal >::increase(), SCF_general::integralInfo, SCF_general::invCholFactor, SCF::MatOptions::inversePermutationHML, mat::MatrixBase< Treal, Tmatrix >::is_empty(), SCF_general::J_K_params, J_matrix, K_matrix, LOG_AREA_DENSFROMF, LOG_AREA_SCF, LOG_CAT_ERROR, LOG_CAT_INFO, mat::Interval< Treal >::low(), lumoInterval_Fprev, SCF_general::matOpts, mat::MatrixSymmetric< Treal, Tmatrix >::mixed_diff(), SCF_general::molecule, mat::MatrixSymmetric< Treal, Tmatrix >::nnz(), SCF::Options::no_of_core_electrons, BasisInfoStruct::noOfBasisFuncs, SCF_general::noOfElectrons, output_diff_norm_values(), output_distance_vs_magnitude(), SCF::MatOptions::permutationHML, Util::TimeMeter::print(), SCF::Options::purification_subspace_err_limit, mat::FileWritable::readFromFile(), mat::MatrixBase< Treal, Tmatrix >::resetSizesAndBlocks(), SCF::Options::scan_do_invcholfactor_transf, SCF::Options::scan_no_of_steps, SCF::Options::scan_start_thresh, SCF::Options::scan_step_factor, SCF_general::scfopts, SCF::MatOptions::size_block_info, SCF::Options::sparsity_plots_resolution_m, SCF::Options::sparsity_plots_resolution_r, mat::transpose(), twoel_matrix_core, mat::Interval< Treal >::upp(), SCF::Options::use_dft, and mat::FileWritable::writeToFile().

void SCF_restricted::get_density_matrix ( symmMatrix densityMatrix_)
void SCF_restricted::get_error_measure ( )
privatevirtual
void SCF_restricted::get_Fock_matrix ( symmMatrix FockMatrix_)
void SCF_restricted::get_new_density_matrix ( )
privatevirtual

Implements SCF_general.

References SCF_statistics::add_values(), SCF_general::basisInfo, SCF::Options::compute_core_density, SCF_general::curr_cycle_stats, densityMatrix, densityMatrix_core, SCF::Options::do_comparison_to_simple_purification, do_output(), SCF::Options::do_puri_mmul_tests, SCF::Options::do_sparsity_investigation, SCF::Options::do_sparsity_investigation_reppuri, eigVecHOMO, eigVecLUMO, SCF::Options::electronic_temperature, SCF_general::electronicEntropyTerm, mat::euclNorm, F_ort_prev, FockMatrix, mat::frobNorm, SCF::Options::gap_expected_lower_bound, get_dens_from_fock_general(), mat::getNormTypeString(), homoInterval_F_ort_prev, homoInterval_Fprev, SCF_general::invCholFactor, SCF_general::invCholFactor_euclnorm, SCF::MatOptions::inversePermutationHML, LOG_AREA_SCF, LOG_CAT_INFO, lumoInterval_F_ort_prev, lumoInterval_Fprev, SCF_general::matOpts, mat::mixedNorm, SCF::Options::no_of_core_electrons, BasisInfoStruct::noOfBasisFuncs, SCF_general::noOfElectrons, output_distance_vs_magnitude(), output_sparsity_symm(), SCF::Options::purification_create_m_files, SCF::Options::purification_eigvalue_err_limit, SCF::Options::purification_ignore_failure, SCF::Options::purification_maxmul, SCF::Options::purification_subspace_err_limit, SCF::Options::purification_truncation_norm, SCF::Options::purification_use_rand_perturbation_for_alleigsint, mat::FileWritable::readFromFile(), SCF_general::S_symm, SCF_general::scfopts, SCF::Options::shift_using_prev_density_matrix, SCF::MatOptions::size_block_info, SCF::Options::sparsity_plots_resolution_m, SCF::Options::sparsity_plots_resolution_r, stochastic_orbitals, mat::MatrixSymmetric< Treal, Tmatrix >::trace_ab(), transform_with_S(), UNIT_one_eV, SCF::Options::use_diag_on_error, SCF::Options::use_diagonalization, SCF::Options::use_stochastic_orbs, and mat::FileWritable::writeToFile().

void SCF_restricted::get_starting_guess_density ( )
privatevirtual

Implements SCF_general.

References SCF_general::basisInfo, densityMatrix, densityMatrix_core, SCF::Options::do_comparison_to_simple_purification, do_output(), SCF::Options::do_puri_mmul_tests, SCF::Options::do_sparsity_investigation, SCF::Options::electronic_temperature, SCF::Options::gap_expected_lower_bound, get_dens_from_fock_general(), get_diag_matrix_from_file(), get_simple_starting_guess_sparse(), SCF_general::guessDmatFileName, SCF_general::H_core_Matrix, SCF_general::integralInfo, SCF_general::invCholFactor, SCF_general::invCholFactor_euclnorm, load_density_and_project_sparse(), LOG_AREA_SCF, LOG_CAT_ERROR, LOG_CAT_INFO, SCF_general::matOpts, BasisInfoStruct::noOfBasisFuncs, SCF_general::noOfElectrons, output_sparsity_symm(), SCF::MatOptions::permutationHML, 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_subspace_err_limit, SCF::Options::purification_truncation_norm, SCF::Options::purification_use_rand_perturbation_for_alleigsint, mat::FileWritable::readFromFile(), mat::MatrixBase< Treal, Tmatrix >::resetSizesAndBlocks(), SCF_general::S_symm, SCF_general::scfopts, SCF::MatOptions::size_block_info, SCF::MatOptions::sparse_threshold, SCF::Options::sparsity_plots_resolution_m, stochastic_orbitals, SCF::Options::use_diag_guess_from_file, SCF::Options::use_diag_on_error_guess, SCF::Options::use_diagonalization, SCF::Options::use_simple_starting_guess, SCF::Options::use_stochastic_orbs, and mat::FileWritable::writeToFile().

void SCF_restricted::initialize_homo_lumo_limits ( )
privatevirtual
void SCF_restricted::report_final_results ( )
privatevirtual

Implements SCF_general.

void SCF_restricted::save_current_fock_as_fprev ( )
privatevirtual
void SCF_restricted::save_density_as_prevdens ( )
privatevirtual
void SCF_restricted::transform_with_invChol ( symmMatrix A)
private
void SCF_restricted::update_best_fock_so_far ( )
privatevirtual
void SCF_restricted::use_diis_to_get_new_fock_matrix ( )
privatevirtual
void SCF_restricted::write_matrices_to_file ( )
privatevirtual

Member Data Documentation

symmMatrix SCF_restricted::bestFockMatrixSoFar
private
symmMatrix SCF_restricted::bestFockMatrixSoFar2
private
generalVector SCF_restricted::eigVecHOMO
private
generalVector SCF_restricted::eigVecLUMO
private
symmMatrix SCF_restricted::F_ort_prev
private
symmMatrix SCF_restricted::Fxc_matrix
private

Referenced by get_2e_part_and_energy().

intervalType SCF_restricted::homoInterval_F_ort_prev
private
intervalType SCF_restricted::homoInterval_Fprev
private
symmMatrix SCF_restricted::J_matrix
private

Referenced by get_2e_part_and_energy().

symmMatrix SCF_restricted::K_matrix
private

Referenced by get_2e_part_and_energy().

intervalType SCF_restricted::lumoInterval_F_ort_prev
private
intervalType SCF_restricted::lumoInterval_Fprev
private
std::vector< std::vector<ergo_real> > SCF_restricted::stochastic_orbitals
private
symmMatrix SCF_restricted::twoel_matrix_core
private

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