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 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)
- Public Member Functions inherited from SCF_general
void do_SCF_iterations ()
void get_overlap_matrix (symmMatrix &S)
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 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

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)
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_density_images ()=0
virtual void output_csr_matrices_for_gao ()=0
virtual void do_electron_dynamics ()=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_homo_eigvec_file () const =0
virtual void create_lumo_eigvec_file () const =0
virtual void create_gabedit_file () const =0
virtual void compute_dipole_moment ()=0
virtual void do_mulliken_pop_stuff ()=0
- 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 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_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::check_params ( )
private
void SCF_unrestricted::clear_diis_list ( )
private

References SCF_general::DIIS.

void SCF_unrestricted::clear_error_matrices ( )
private
void SCF_unrestricted::create_gabedit_file ( ) const
private
void SCF_unrestricted::create_homo_eigvec_file ( ) const
private
void SCF_unrestricted::create_lumo_eigvec_file ( ) const
private
void SCF_unrestricted::disturb_dens_matrix ( ergo_real  subspaceError)
private
void SCF_unrestricted::disturb_dens_matrix_exact ( ergo_real  subspaceError)
private
void SCF_unrestricted::disturb_fock_matrix ( ergo_real  subspaceError)
private
void SCF_unrestricted::do_electron_dynamics ( )
private
void SCF_unrestricted::get_Fock_matrices ( symmMatrix FockMatrix_a,
symmMatrix FockMatrix_b 
)
void SCF_unrestricted::get_new_density_matrix ( )
private
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

References SCF_general::basisInfo, densityMatrix_alpha, densityMatrix_beta, SCF::Options::do_comparison_to_simple_purification, do_output(), 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, noOfElectrons_alpha, noOfElectrons_beta, 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, SCF::Options::starting_guess_spin_diff, SCF::Options::use_diag_guess_from_file, SCF::Options::use_diag_on_error_guess, SCF::Options::use_diagonalization, SCF::Options::use_simple_starting_guess, and mat::FileWritable::writeToFile().

void SCF_unrestricted::output_csr_matrices_for_gao ( )
private
void SCF_unrestricted::report_final_results ( )
private
void SCF_unrestricted::save_current_fock_as_fprev ( )
private
void SCF_unrestricted::save_density_as_prevdens ( )
private
void SCF_unrestricted::save_final_potential ( )
private
void SCF_unrestricted::save_full_matrices_for_matlab ( )
private
void SCF_unrestricted::update_subspace_diff ( )
private

Member Data Documentation

int SCF_unrestricted::alpha_beta_diff
private

Referenced by SCF_unrestricted().

symmMatrix SCF_unrestricted::bestFockMatrixSoFar2_alpha
private
symmMatrix SCF_unrestricted::bestFockMatrixSoFar2_beta
private
symmMatrix SCF_unrestricted::bestFockMatrixSoFar_alpha
private
symmMatrix SCF_unrestricted::bestFockMatrixSoFar_beta
private
normalMatrix SCF_unrestricted::ErrorMatrix_alpha
private
normalMatrix SCF_unrestricted::ErrorMatrix_beta
private
symmMatrix SCF_unrestricted::F_ort_prev_alpha
private
symmMatrix SCF_unrestricted::F_ort_prev_beta
private
symmMatrix SCF_unrestricted::G_alpha
private
symmMatrix SCF_unrestricted::G_beta
private
intervalType SCF_unrestricted::homoInterval_F_ort_prev_alpha
private
intervalType SCF_unrestricted::homoInterval_F_ort_prev_beta
private
intervalType SCF_unrestricted::homoInterval_Fprev_alpha
private
intervalType SCF_unrestricted::homoInterval_Fprev_beta
private
intervalType SCF_unrestricted::lumoInterval_F_ort_prev_alpha
private
intervalType SCF_unrestricted::lumoInterval_F_ort_prev_beta
private
intervalType SCF_unrestricted::lumoInterval_Fprev_alpha
private
intervalType SCF_unrestricted::lumoInterval_Fprev_beta
private
int SCF_unrestricted::noOfElectrons_alpha
private
int SCF_unrestricted::noOfElectrons_beta
private

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