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 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_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_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 create_gabedit_file_2 () 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
generalVector eigVecLUMO_alpha
generalVector eigVecHOMO_alpha
generalVector eigVecLUMO_beta
generalVector eigVecHOMO_beta

Constructor & Destructor Documentation

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 
)
SCF_unrestricted::~SCF_unrestricted (  ) 

References SCF_general::DIIS.


Member Function Documentation

void SCF_unrestricted::add_random_disturbance_to_starting_guess (  )  [private, virtual]
void SCF_unrestricted::add_to_DIIS_list (  )  [private, virtual]
void SCF_unrestricted::calculate_energy (  )  [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::compute_dipole_moment (  )  [private, virtual]
void SCF_unrestricted::compute_gradient_fixeddens (  )  [private, virtual]

Implements SCF_general.

void SCF_unrestricted::create_eigenvectors_files (  )  const [private, virtual]
void SCF_unrestricted::create_eigvec_file ( const generalVector eigVec_alpha,
const generalVector eigVec_beta,
const char *  vector_name,
const char *  filename_id 
) const [private]
void SCF_unrestricted::create_gabedit_file (  )  const [private, virtual]
void SCF_unrestricted::create_gabedit_file_2 (  )  const [private]
void SCF_unrestricted::create_mtx_files_D ( int const   scfIter  )  [private, virtual]
void SCF_unrestricted::create_mtx_files_F ( int const   scfIter  )  [private, virtual]
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_mulliken_pop_stuff (  )  [private, virtual]
void SCF_unrestricted::do_spin_flip ( int  atomCount  )  [private, virtual]
void SCF_unrestricted::get_2e_part_and_energy (  )  [private, virtual]
void SCF_unrestricted::get_error_measure (  )  [private, virtual]
void SCF_unrestricted::get_FDSminusSDF (  )  [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_new_density_matrix (  )  [private, virtual]

Implements SCF_general.

References GetDensFromFock::compute_eigenvectors(), GetDensFromFock::compute_eigenvectors_extra(), compute_maxabs_sparse(), SCF_general::DensFromFock, densityMatrix_alpha, densityMatrix_beta, do_output(), SCF::Options::eigensolver_accuracy, SCF::Options::eigensolver_maxiter, SCF::Options::eigenvectors_iterative_method, SCF::Options::eigenvectors_method, eigVecHOMO_alpha, eigVecHOMO_beta, eigVecLUMO_alpha, eigVecLUMO_beta, SCF_general::electronicEntropyTerm, F_ort_prev_alpha, F_ort_prev_beta, FockMatrix_alpha, FockMatrix_beta, GetDensFromFock::get_dens_from_fock(), GetDensFromFock::get_eigs_F_ort_prev(), GetDensFromFock::get_eigs_Fprev(), GetDensFromFock::get_output_homo_and_lumo_eigenvectors(), GetDensFromFock::get_result_entropy_term(), get_S2(), GetDensFromFock::get_use_purification(), homoInterval_F_ort_prev_alpha, homoInterval_F_ort_prev_beta, homoInterval_Fprev_alpha, homoInterval_Fprev_beta, mat::VectorGeneral< Treal, Tvector >::is_empty(), LOG_AREA_SCF, LOG_CAT_INFO, lumoInterval_F_ort_prev_alpha, lumoInterval_F_ort_prev_beta, lumoInterval_Fprev_alpha, lumoInterval_Fprev_beta, SCF::Options::min_number_of_iterations, noOfElectrons_alpha, noOfElectrons_beta, SCF::Options::puri_compute_eigv_in_each_iteration, SCF::Options::run_shift_and_square_method_on_F, SCF_general::S_symm, SCF_general::SCF_step, SCF_general::scfopts, GetDensFromFock::set_eigs_F_ort_prev(), GetDensFromFock::set_generate_figures(), GetDensFromFock::set_no_occupied_orbs(), GetDensFromFock::set_SCF_step(), SCF::Options::try_eigv_on_next_iteration_if_fail, GetDensFromFock::unset_generate_figures(), and SCF::Options::use_prev_vector_as_initial_guess.

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_S2 ( ergo_real S2_exact,
ergo_real S2 
) [private]
void SCF_unrestricted::get_starting_guess_density (  )  [private, virtual]
void SCF_unrestricted::initialize_homo_lumo_limits (  )  [private, virtual]
void SCF_unrestricted::initialize_matrices (  )  [private, virtual]
void SCF_unrestricted::output_density_images (  )  [private, virtual]
void SCF_unrestricted::output_density_images_orbital ( generalVector eigVec,
const std::string &  filename_id 
) [private]
void SCF_unrestricted::output_expected_values_pos_operator (  )  [private, virtual]

Implements SCF_general.

References do_output(), LOG_AREA_SCF, and LOG_CAT_ERROR.

void SCF_unrestricted::output_sparsity_S_F_D ( SCF_statistics stats  )  [private, virtual]
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_AREA_SCF, and LOG_CAT_ERROR.

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]
void SCF_unrestricted::write_density_to_file (  )  [private, virtual]
void SCF_unrestricted::write_diag_dens_to_file (  )  [private, virtual]
void SCF_unrestricted::write_matrices_to_file (  )  [private, virtual]

Member Data Documentation

Referenced by SCF_unrestricted().


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

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