ergo
SCF::Options Struct Reference

#include <scf.h>

Public Member Functions

 Options ()
 Initializes all the fields to sane values.
 

Public Attributes

std::string calculation_identifier
 
std::string method_and_basis_set
 
Vector3D electric_field
 
ergo_real electronic_temperature
 
ergo_real sparse_threshold_for_S
 
ergo_real sparse_threshold_for_Z
 
ergo_real convergence_threshold
 
ergo_real step_length_giveup
 
ergo_real step_length_start
 
ergo_real puri_eig_acc_factor_for_guess
 
ergo_real purification_conv_limit
 
int create_checkpoints
 
std::string checkpoint_IDstr
 
ergo_real purification_eigvalue_err_limit
 
ergo_real purification_subspace_err_limit
 
int purification_with_acceleration
 
int use_new_stopping_criterion
 
ergo_real gap_expected_lower_bound
 
mat::normType purification_truncation_norm
 
mat::normType purification_stop_crit_norm
 
int cht_leavesSizeMax
 
int cht_blocksize
 
ergo_real subspace_factor_fock
 
ergo_real subspace_factor_dens
 
int use_artificial_subspace_disturbances
 
int no_of_threads_for_V
 
ergo_real box_size_for_V_and_T
 
int purification_maxmul
 
int purification_create_m_files
 
int purification_ignore_failure
 
int purification_use_rand_perturbation_for_alleigsint
 
int use_dft
 
int use_simple_starting_guess
 
int use_diag_guess_from_file
 
int write_diag_dens_to_file
 
ergo_real starting_guess_disturbance
 
int sg_disturb_specific_elements
 
int disturbedElementIndexVector [DISTURB_ELEMENT_MAX_COUNT]
 
ergo_real shift_using_prev_density_matrix
 
int skip_H_core
 
int use_simple_dense_H_core
 
int break_on_energy_increase
 
int force_restricted
 use a restricted determinant for open shell.
 
int force_unrestricted
 use an unrestricted det.
 
int spin_flip_atom_count
 
int starting_guess_spin_diff
 
int max_no_of_diis_matrices
 
int max_restart_count
 
int no_of_impr_req_for_diis
 
int use_diis_always
 
int do_f_thresh_verification
 
int output_statistics_mfiles
 
int no_of_careful_first_scf_steps
 
int do_report_density_diff
 
ergo_real error_maxabs_for_diis
 
int min_number_of_iterations
 
int max_number_of_iterations
 
int output_density_at_every_step
 
int output_expected_values_pos_operator
 
int output_density_images
 
int output_density_images_only
 
int write_guess_density_only
 
int compute_core_density
 
int no_of_core_electrons
 
ergo_real output_density_images_boxwidth
 
int image_view_axis
 
int save_final_potential
 
int use_diagonalization
 
int use_diag_on_error
 
int use_diag_on_error_guess
 
int store_all_eigenvalues_to_file
 
int try_eigv_on_next_iteration_if_fail
 
int puri_compute_eigv_in_each_iteration
 
int run_shift_and_square_method_on_F
 
int save_permuted_F_matrix_in_bin
 
int write_overlap_matrix
 
int save_full_matrices_for_matlab
 
int analyze_result_after_scf
 
int do_acc_scan_J
 
int do_acc_scan_K
 
int do_acc_scan_Vxc
 
int scan_do_invcholfactor_transf
 
int scan_no_of_steps
 
ergo_real scan_start_thresh
 
ergo_real scan_step_factor
 
int create_mtx_file_S
 
int create_mtx_file_H_core
 
int create_mtx_files_F
 
int create_mtx_files_D
 
int create_mtx_files_dipole
 
int create_mtx_files_S_and_quit
 
int create_2el_integral_m_file
 
int create_basis_func_coord_file
 
int use_prev_vector_as_initial_guess
 
int output_homo_and_lumo_eigenvectors
 
int number_of_occupied_eigenvectors
 
int number_of_unoccupied_eigenvectors
 
int jump_over_X_iter_proj_method
 
int go_back_X_iter_proj_method
 
std::string eigenvectors_method
 
std::string eigenvectors_iterative_method
 
ergo_real eigensolver_accuracy
 
int eigensolver_maxiter
 
int output_mulliken_pop
 
int compute_gradient_fixeddens
 
int verify_gradient_fixeddens
 

Constructor & Destructor Documentation

◆ Options()

SCF::Options::Options ( )
inline

Initializes all the fields to sane values.

References analyze_result_after_scf, box_size_for_V_and_T, break_on_energy_increase, calculation_identifier, checkpoint_IDstr, cht_blocksize, cht_leavesSizeMax, compute_core_density, compute_gradient_fixeddens, convergence_threshold, create_2el_integral_m_file, create_basis_func_coord_file, create_checkpoints, create_mtx_file_H_core, create_mtx_file_S, create_mtx_files_D, create_mtx_files_dipole, create_mtx_files_F, create_mtx_files_S_and_quit, disturbedElementIndexVector, do_acc_scan_J, do_acc_scan_K, do_acc_scan_Vxc, do_f_thresh_verification, do_report_density_diff, eigensolver_accuracy, eigensolver_maxiter, eigenvectors_iterative_method, eigenvectors_method, electric_field, electronic_temperature, error_maxabs_for_diis, force_restricted, force_unrestricted, gap_expected_lower_bound, go_back_X_iter_proj_method, image_view_axis, jump_over_X_iter_proj_method, max_no_of_diis_matrices, max_number_of_iterations, max_restart_count, method_and_basis_set, min_number_of_iterations, no_of_careful_first_scf_steps, no_of_core_electrons, no_of_impr_req_for_diis, no_of_threads_for_V, number_of_occupied_eigenvectors, number_of_unoccupied_eigenvectors, output_density_at_every_step, output_density_images, output_density_images_boxwidth, output_density_images_only, output_expected_values_pos_operator, output_homo_and_lumo_eigenvectors, output_mulliken_pop, output_statistics_mfiles, puri_compute_eigv_in_each_iteration, puri_eig_acc_factor_for_guess, purification_conv_limit, purification_create_m_files, purification_eigvalue_err_limit, purification_ignore_failure, purification_maxmul, purification_stop_crit_norm, purification_subspace_err_limit, purification_truncation_norm, purification_use_rand_perturbation_for_alleigsint, purification_with_acceleration, run_shift_and_square_method_on_F, save_final_potential, save_full_matrices_for_matlab, save_permuted_F_matrix_in_bin, scan_do_invcholfactor_transf, scan_no_of_steps, scan_start_thresh, scan_step_factor, sg_disturb_specific_elements, shift_using_prev_density_matrix, skip_H_core, sparse_threshold_for_S, sparse_threshold_for_Z, spin_flip_atom_count, starting_guess_disturbance, starting_guess_spin_diff, step_length_giveup, step_length_start, store_all_eigenvalues_to_file, subspace_factor_dens, subspace_factor_fock, template_blas_sqrt(), try_eigv_on_next_iteration_if_fail, use_artificial_subspace_disturbances, use_dft, use_diag_guess_from_file, use_diag_on_error, use_diag_on_error_guess, use_diagonalization, use_diis_always, use_new_stopping_criterion, use_prev_vector_as_initial_guess, use_simple_dense_H_core, use_simple_starting_guess, verify_gradient_fixeddens, write_diag_dens_to_file, write_guess_density_only, and write_overlap_matrix.

Member Data Documentation

◆ analyze_result_after_scf

int SCF::Options::analyze_result_after_scf

Referenced by Options().

◆ box_size_for_V_and_T

ergo_real SCF::Options::box_size_for_V_and_T

Referenced by es_run(), and Options().

◆ break_on_energy_increase

int SCF::Options::break_on_energy_increase

Referenced by es_run(), and Options().

◆ calculation_identifier

std::string SCF::Options::calculation_identifier

Referenced by es_run(), and Options().

◆ checkpoint_IDstr

std::string SCF::Options::checkpoint_IDstr

Referenced by es_run(), and Options().

◆ cht_blocksize

int SCF::Options::cht_blocksize

Referenced by es_run(), and Options().

◆ cht_leavesSizeMax

int SCF::Options::cht_leavesSizeMax

Referenced by es_run(), and Options().

◆ compute_core_density

int SCF::Options::compute_core_density

Referenced by es_run(), and Options().

◆ compute_gradient_fixeddens

int SCF::Options::compute_gradient_fixeddens

Referenced by es_run(), and Options().

◆ convergence_threshold

ergo_real SCF::Options::convergence_threshold

Referenced by es_run(), and Options().

◆ create_2el_integral_m_file

int SCF::Options::create_2el_integral_m_file

Referenced by es_run(), and Options().

◆ create_basis_func_coord_file

int SCF::Options::create_basis_func_coord_file

Referenced by es_run(), and Options().

◆ create_checkpoints

int SCF::Options::create_checkpoints

Referenced by es_run(), and Options().

◆ create_mtx_file_H_core

int SCF::Options::create_mtx_file_H_core

Referenced by es_run(), and Options().

◆ create_mtx_file_S

int SCF::Options::create_mtx_file_S

Referenced by es_run(), and Options().

◆ create_mtx_files_D

int SCF::Options::create_mtx_files_D

Referenced by es_run(), and Options().

◆ create_mtx_files_dipole

int SCF::Options::create_mtx_files_dipole

Referenced by es_run(), and Options().

◆ create_mtx_files_F

int SCF::Options::create_mtx_files_F

Referenced by es_run(), and Options().

◆ create_mtx_files_S_and_quit

int SCF::Options::create_mtx_files_S_and_quit

Referenced by es_run(), and Options().

◆ disturbedElementIndexVector

int SCF::Options::disturbedElementIndexVector[DISTURB_ELEMENT_MAX_COUNT]

Referenced by Options().

◆ do_acc_scan_J

int SCF::Options::do_acc_scan_J

Referenced by es_run(), and Options().

◆ do_acc_scan_K

int SCF::Options::do_acc_scan_K

Referenced by es_run(), and Options().

◆ do_acc_scan_Vxc

int SCF::Options::do_acc_scan_Vxc

Referenced by es_run(), and Options().

◆ do_f_thresh_verification

int SCF::Options::do_f_thresh_verification

Referenced by es_run(), and Options().

◆ do_report_density_diff

int SCF::Options::do_report_density_diff

Referenced by es_run(), and Options().

◆ eigensolver_accuracy

ergo_real SCF::Options::eigensolver_accuracy

Referenced by es_run(), and Options().

◆ eigensolver_maxiter

int SCF::Options::eigensolver_maxiter

Referenced by es_run(), and Options().

◆ eigenvectors_iterative_method

std::string SCF::Options::eigenvectors_iterative_method

Referenced by es_run(), and Options().

◆ eigenvectors_method

std::string SCF::Options::eigenvectors_method

Referenced by es_run(), and Options().

◆ electric_field

Vector3D SCF::Options::electric_field

Referenced by es_run(), and Options().

◆ electronic_temperature

ergo_real SCF::Options::electronic_temperature

Referenced by es_run(), and Options().

◆ error_maxabs_for_diis

ergo_real SCF::Options::error_maxabs_for_diis

Referenced by es_run(), and Options().

◆ force_restricted

int SCF::Options::force_restricted

use a restricted determinant for open shell.

Referenced by es_run(), and Options().

◆ force_unrestricted

int SCF::Options::force_unrestricted

use an unrestricted det.

for closed shell.

Referenced by es_run(), and Options().

◆ gap_expected_lower_bound

ergo_real SCF::Options::gap_expected_lower_bound

Referenced by es_run(), and Options().

◆ go_back_X_iter_proj_method

int SCF::Options::go_back_X_iter_proj_method

Referenced by es_run(), and Options().

◆ image_view_axis

int SCF::Options::image_view_axis

Referenced by Options().

◆ jump_over_X_iter_proj_method

int SCF::Options::jump_over_X_iter_proj_method

Referenced by es_run(), and Options().

◆ max_no_of_diis_matrices

int SCF::Options::max_no_of_diis_matrices

Referenced by es_run(), and Options().

◆ max_number_of_iterations

int SCF::Options::max_number_of_iterations

Referenced by es_run(), and Options().

◆ max_restart_count

int SCF::Options::max_restart_count

Referenced by es_run(), and Options().

◆ method_and_basis_set

std::string SCF::Options::method_and_basis_set

Referenced by es_run(), and Options().

◆ min_number_of_iterations

int SCF::Options::min_number_of_iterations

Referenced by es_run(), and Options().

◆ no_of_careful_first_scf_steps

int SCF::Options::no_of_careful_first_scf_steps

Referenced by es_run(), and Options().

◆ no_of_core_electrons

int SCF::Options::no_of_core_electrons

Referenced by es_run(), and Options().

◆ no_of_impr_req_for_diis

int SCF::Options::no_of_impr_req_for_diis

Referenced by es_run(), and Options().

◆ no_of_threads_for_V

int SCF::Options::no_of_threads_for_V

Referenced by es_run(), and Options().

◆ number_of_occupied_eigenvectors

int SCF::Options::number_of_occupied_eigenvectors

Referenced by es_run(), and Options().

◆ number_of_unoccupied_eigenvectors

int SCF::Options::number_of_unoccupied_eigenvectors

Referenced by es_run(), and Options().

◆ output_density_at_every_step

int SCF::Options::output_density_at_every_step

Referenced by es_run(), and Options().

◆ output_density_images

int SCF::Options::output_density_images

Referenced by es_run(), and Options().

◆ output_density_images_boxwidth

ergo_real SCF::Options::output_density_images_boxwidth

Referenced by es_run(), and Options().

◆ output_density_images_only

int SCF::Options::output_density_images_only

Referenced by es_run(), and Options().

◆ output_expected_values_pos_operator

int SCF::Options::output_expected_values_pos_operator

Referenced by es_run(), and Options().

◆ output_homo_and_lumo_eigenvectors

int SCF::Options::output_homo_and_lumo_eigenvectors

Referenced by es_run(), and Options().

◆ output_mulliken_pop

int SCF::Options::output_mulliken_pop

Referenced by es_run(), and Options().

◆ output_statistics_mfiles

int SCF::Options::output_statistics_mfiles

Referenced by es_run(), and Options().

◆ puri_compute_eigv_in_each_iteration

int SCF::Options::puri_compute_eigv_in_each_iteration

Referenced by es_run(), and Options().

◆ puri_eig_acc_factor_for_guess

ergo_real SCF::Options::puri_eig_acc_factor_for_guess

Referenced by es_run(), and Options().

◆ purification_conv_limit

ergo_real SCF::Options::purification_conv_limit

Referenced by Options().

◆ purification_create_m_files

int SCF::Options::purification_create_m_files

Referenced by es_run(), and Options().

◆ purification_eigvalue_err_limit

ergo_real SCF::Options::purification_eigvalue_err_limit

Referenced by es_run(), and Options().

◆ purification_ignore_failure

int SCF::Options::purification_ignore_failure

Referenced by es_run(), and Options().

◆ purification_maxmul

int SCF::Options::purification_maxmul

Referenced by es_run(), and Options().

◆ purification_stop_crit_norm

mat::normType SCF::Options::purification_stop_crit_norm

Referenced by es_run(), and Options().

◆ purification_subspace_err_limit

ergo_real SCF::Options::purification_subspace_err_limit

Referenced by es_run(), and Options().

◆ purification_truncation_norm

mat::normType SCF::Options::purification_truncation_norm

Referenced by es_run(), and Options().

◆ purification_use_rand_perturbation_for_alleigsint

int SCF::Options::purification_use_rand_perturbation_for_alleigsint

Referenced by es_run(), and Options().

◆ purification_with_acceleration

int SCF::Options::purification_with_acceleration

Referenced by es_run(), and Options().

◆ run_shift_and_square_method_on_F

int SCF::Options::run_shift_and_square_method_on_F

Referenced by es_run(), and Options().

◆ save_final_potential

int SCF::Options::save_final_potential

Referenced by es_run(), and Options().

◆ save_full_matrices_for_matlab

int SCF::Options::save_full_matrices_for_matlab

Referenced by Options().

◆ save_permuted_F_matrix_in_bin

int SCF::Options::save_permuted_F_matrix_in_bin

Referenced by es_run(), and Options().

◆ scan_do_invcholfactor_transf

int SCF::Options::scan_do_invcholfactor_transf

Referenced by Options().

◆ scan_no_of_steps

int SCF::Options::scan_no_of_steps

Referenced by es_run(), and Options().

◆ scan_start_thresh

ergo_real SCF::Options::scan_start_thresh

Referenced by es_run(), and Options().

◆ scan_step_factor

ergo_real SCF::Options::scan_step_factor

Referenced by es_run(), and Options().

◆ sg_disturb_specific_elements

int SCF::Options::sg_disturb_specific_elements

Referenced by Options().

◆ shift_using_prev_density_matrix

ergo_real SCF::Options::shift_using_prev_density_matrix

Referenced by es_run(), and Options().

◆ skip_H_core

int SCF::Options::skip_H_core

Referenced by es_run(), and Options().

◆ sparse_threshold_for_S

ergo_real SCF::Options::sparse_threshold_for_S

Referenced by es_run(), and Options().

◆ sparse_threshold_for_Z

ergo_real SCF::Options::sparse_threshold_for_Z

Referenced by es_run(), and Options().

◆ spin_flip_atom_count

int SCF::Options::spin_flip_atom_count

Referenced by Options().

◆ starting_guess_disturbance

ergo_real SCF::Options::starting_guess_disturbance

Referenced by es_run(), and Options().

◆ starting_guess_spin_diff

int SCF::Options::starting_guess_spin_diff

Referenced by Options().

◆ step_length_giveup

ergo_real SCF::Options::step_length_giveup

Referenced by es_run(), and Options().

◆ step_length_start

ergo_real SCF::Options::step_length_start

Referenced by es_run(), and Options().

◆ store_all_eigenvalues_to_file

int SCF::Options::store_all_eigenvalues_to_file

Referenced by es_run(), and Options().

◆ subspace_factor_dens

ergo_real SCF::Options::subspace_factor_dens

Referenced by Options().

◆ subspace_factor_fock

ergo_real SCF::Options::subspace_factor_fock

Referenced by Options().

◆ try_eigv_on_next_iteration_if_fail

int SCF::Options::try_eigv_on_next_iteration_if_fail

Referenced by es_run(), and Options().

◆ use_artificial_subspace_disturbances

int SCF::Options::use_artificial_subspace_disturbances

Referenced by Options().

◆ use_dft

int SCF::Options::use_dft

Referenced by es_run(), and Options().

◆ use_diag_guess_from_file

int SCF::Options::use_diag_guess_from_file

Referenced by Options().

◆ use_diag_on_error

int SCF::Options::use_diag_on_error

Referenced by es_run(), and Options().

◆ use_diag_on_error_guess

int SCF::Options::use_diag_on_error_guess

Referenced by es_run(), and Options().

◆ use_diagonalization

int SCF::Options::use_diagonalization

Referenced by es_run(), and Options().

◆ use_diis_always

int SCF::Options::use_diis_always

Referenced by es_run(), and Options().

◆ use_new_stopping_criterion

int SCF::Options::use_new_stopping_criterion

Referenced by es_run(), and Options().

◆ use_prev_vector_as_initial_guess

int SCF::Options::use_prev_vector_as_initial_guess

Referenced by es_run(), and Options().

◆ use_simple_dense_H_core

int SCF::Options::use_simple_dense_H_core

Referenced by es_run(), and Options().

◆ use_simple_starting_guess

int SCF::Options::use_simple_starting_guess

Referenced by es_run(), and Options().

◆ verify_gradient_fixeddens

int SCF::Options::verify_gradient_fixeddens

Referenced by es_run(), and Options().

◆ write_diag_dens_to_file

int SCF::Options::write_diag_dens_to_file

Referenced by Options().

◆ write_guess_density_only

int SCF::Options::write_guess_density_only

Referenced by es_run(), and Options().

◆ write_overlap_matrix

int SCF::Options::write_overlap_matrix

Referenced by es_run(), and Options().


The documentation for this struct was generated from the following file: