ergo
SCF_unrestricted Class Reference

#include <SCF_unrestricted.h>

Inheritance diagram for SCF_unrestricted:
SCF_general

List of all members.

Public Member Functions

 SCF_unrestricted (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, 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)

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 output_csr_matrices_for_gao ()
void do_electron_dynamics ()
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 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 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

Constructor & Destructor Documentation

SCF_unrestricted::SCF_unrestricted ( 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,
int  alpha_beta_diff_input 
)
SCF_unrestricted::~SCF_unrestricted ( )

References SCF_general::DIIS.


Member Function Documentation

void SCF_unrestricted::add_to_DIIS_list ( ) [private, virtual]
void SCF_unrestricted::check_params ( ) [private, virtual]

Implements SCF_general.

void SCF_unrestricted::clear_diis_list ( ) [private, virtual]

Implements SCF_general.

References SCF_general::DIIS.

void SCF_unrestricted::clear_error_matrices ( ) [private, virtual]
void SCF_unrestricted::combine_old_fock_matrices ( ergo_real  stepLength) [private, virtual]
void SCF_unrestricted::create_gabedit_file ( ) const [private, virtual]

Implements SCF_general.

References do_output(), LOG_CAT_WARNING, and LOG_AREA_SCF.

void SCF_unrestricted::create_homo_eigvec_file ( ) const [private, virtual]

Implements SCF_general.

References do_output(), LOG_CAT_WARNING, and LOG_AREA_SCF.

void SCF_unrestricted::create_lumo_eigvec_file ( ) const [private, virtual]

Implements SCF_general.

References do_output(), LOG_CAT_WARNING, and LOG_AREA_SCF.

void SCF_unrestricted::disturb_dens_matrix ( ergo_real  subspaceError) [private, virtual]

Implements SCF_general.

void SCF_unrestricted::disturb_dens_matrix_exact ( ergo_real  subspaceError) [private, virtual]

Implements SCF_general.

void SCF_unrestricted::disturb_fock_matrix ( ergo_real  subspaceError) [private, virtual]

Implements SCF_general.

void SCF_unrestricted::do_electron_dynamics ( ) [private, virtual]

Implements SCF_general.

void SCF_unrestricted::get_error_measure ( ) [private, virtual]
void SCF_unrestricted::get_Fock_matrices ( symmMatrix FockMatrix_a,
symmMatrix FockMatrix_b 
)

References FockMatrix_alpha, and FockMatrix_beta.

Referenced by es_run().

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

References noOfElectrons_alpha, and noOfElectrons_beta.

Referenced by es_run().

void SCF_unrestricted::get_starting_guess_density ( ) [private, virtual]

Implements SCF_general.

References SCF_general::basisInfo, BasisInfoStruct::noOfBasisFuncs, SCF_general::guessDmatFileName, do_output(), LOG_CAT_INFO, LOG_AREA_SCF, densityMatrix_alpha, densityMatrix_beta, noOfElectrons_alpha, SCF_general::scfopts, SCF::Options::starting_guess_spin_diff, noOfElectrons_beta, load_density_and_project_sparse(), SCF_general::integralInfo, SCF_general::S_symm, SCF_general::matOpts, SCF::MatOptions::size_block_info, SCF::MatOptions::permutationHML, SCF::MatOptions::sparse_threshold, SCF_general::invCholFactor, SCF_general::invCholFactor_euclnorm, SCF::Options::gap_expected_lower_bound, SCF::Options::purification_eigvalue_err_limit, SCF::Options::puri_eig_acc_factor_for_guess, SCF::Options::purification_subspace_err_limit, SCF::Options::purification_truncation_norm, SCF::Options::purification_maxmul, SCF::Options::purification_create_m_files, SCF::Options::use_diagonalization, SCF::Options::use_diag_on_error_guess, SCF::Options::purification_ignore_failure, SCF::Options::purification_use_rand_perturbation_for_alleigsint, SCF::Options::electronic_temperature, LOG_CAT_ERROR, SCF::Options::use_simple_starting_guess, get_simple_starting_guess_sparse(), SCF::Options::use_diag_guess_from_file, get_diag_matrix_from_file(), mat::MatrixBase::resetSizesAndBlocks(), get_dens_from_fock_general(), SCF_general::H_core_Matrix, SCF::Options::do_sparsity_investigation, SCF::Options::sparsity_plots_resolution_m, SCF::Options::do_comparison_to_simple_purification, and output_sparsity_symm().

void SCF_unrestricted::output_csr_matrices_for_gao ( ) [private, virtual]

Implements SCF_general.

void SCF_unrestricted::report_density_difference ( ) [private, virtual]
void SCF_unrestricted::report_final_results ( ) [private, virtual]
void SCF_unrestricted::save_current_fock_as_fprev ( ) [private, virtual]
void SCF_unrestricted::save_density_as_prevdens ( ) [private, virtual]
void SCF_unrestricted::save_final_potential ( ) [private, virtual]

Implements SCF_general.

References do_output(), LOG_CAT_ERROR, and LOG_AREA_SCF.

void SCF_unrestricted::save_full_matrices_for_matlab ( ) [private, virtual]

Implements SCF_general.

void SCF_unrestricted::update_best_fock_so_far ( ) [private, virtual]
void SCF_unrestricted::update_subspace_diff ( ) [private, virtual]

Implements SCF_general.

void SCF_unrestricted::use_diis_to_get_new_fock_matrix ( ) [private, virtual]

Member Data Documentation


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