SCF::Options Struct Reference

#include <scf.h>

List of all members.

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
ergo_real	purification_eigvalue_err_limit
ergo_real	purification_subspace_err_limit
ergo_real	gap_expected_lower_bound
mat::normType	purification_truncation_norm
ergo_real	subspace_factor_fock
ergo_real	subspace_factor_dens
int	use_artificial_subspace_disturbances
int	no_of_threads_for_V
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	do_comparison_to_simple_purification
int	output_statistics_mfiles
int	do_sparsity_investigation
int	do_sparsity_investigation_reppuri
int	sparsity_plots_resolution_r
int	sparsity_plots_resolution_m
int	do_electron_dynamics
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_csr_matrices_for_gao
int	output_density_images
int	output_density_images_only
int	write_guess_density_only
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	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_files_F
int	create_mtx_files_D
int	create_mtx_files_dipole
int	create_basis_func_coord_file
int	output_homo_and_lumo_eigenvectors
int	output_mulliken_pop

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Constructor & Destructor Documentation

SCF::Options::Options

(

)

[inline]

Initializes all the fields to sane values.

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Member Data Documentation

int SCF::Options::analyze_result_after_scf

int SCF::Options::break_on_energy_increase

std::string SCF::Options::calculation_identifier

ergo_real SCF::Options::convergence_threshold

int SCF::Options::create_basis_func_coord_file

int SCF::Options::create_mtx_file_S

int SCF::Options::create_mtx_files_D

int SCF::Options::create_mtx_files_dipole

int SCF::Options::create_mtx_files_F

int SCF::Options::disturbedElementIndexVector[DISTURB_ELEMENT_MAX_COUNT]

int SCF::Options::do_acc_scan_J

int SCF::Options::do_acc_scan_K

int SCF::Options::do_acc_scan_Vxc

int SCF::Options::do_comparison_to_simple_purification

int SCF::Options::do_electron_dynamics

int SCF::Options::do_f_thresh_verification

int SCF::Options::do_report_density_diff

int SCF::Options::do_sparsity_investigation

int SCF::Options::do_sparsity_investigation_reppuri

Vector3D SCF::Options::electric_field

ergo_real SCF::Options::electronic_temperature

ergo_real SCF::Options::error_maxabs_for_diis

int SCF::Options::force_restricted

use a restricted determinant for open shell.

int SCF::Options::force_unrestricted

use an unrestricted det.

for closed shell.

ergo_real SCF::Options::gap_expected_lower_bound

int SCF::Options::image_view_axis

int SCF::Options::max_no_of_diis_matrices

int SCF::Options::max_number_of_iterations

int SCF::Options::max_restart_count

std::string SCF::Options::method_and_basis_set

int SCF::Options::min_number_of_iterations

int SCF::Options::no_of_careful_first_scf_steps

int SCF::Options::no_of_impr_req_for_diis

int SCF::Options::no_of_threads_for_V

int SCF::Options::output_csr_matrices_for_gao

int SCF::Options::output_density_at_every_step

int SCF::Options::output_density_images

ergo_real SCF::Options::output_density_images_boxwidth

int SCF::Options::output_density_images_only

int SCF::Options::output_homo_and_lumo_eigenvectors

int SCF::Options::output_mulliken_pop

int SCF::Options::output_statistics_mfiles

ergo_real SCF::Options::puri_eig_acc_factor_for_guess

ergo_real SCF::Options::purification_conv_limit

int SCF::Options::purification_create_m_files

ergo_real SCF::Options::purification_eigvalue_err_limit

int SCF::Options::purification_ignore_failure

int SCF::Options::purification_maxmul

ergo_real SCF::Options::purification_subspace_err_limit

mat::normType SCF::Options::purification_truncation_norm

int SCF::Options::purification_use_rand_perturbation_for_alleigsint

int SCF::Options::save_final_potential

int SCF::Options::save_full_matrices_for_matlab

int SCF::Options::scan_do_invcholfactor_transf

int SCF::Options::scan_no_of_steps

ergo_real SCF::Options::scan_start_thresh

ergo_real SCF::Options::scan_step_factor

int SCF::Options::sg_disturb_specific_elements

ergo_real SCF::Options::shift_using_prev_density_matrix

int SCF::Options::skip_H_core

ergo_real SCF::Options::sparse_threshold_for_S

ergo_real SCF::Options::sparse_threshold_for_Z

int SCF::Options::sparsity_plots_resolution_m

int SCF::Options::sparsity_plots_resolution_r

int SCF::Options::spin_flip_atom_count

ergo_real SCF::Options::starting_guess_disturbance

int SCF::Options::starting_guess_spin_diff

ergo_real SCF::Options::step_length_giveup

ergo_real SCF::Options::step_length_start

ergo_real SCF::Options::subspace_factor_dens

ergo_real SCF::Options::subspace_factor_fock

int SCF::Options::use_artificial_subspace_disturbances

int SCF::Options::use_dft

int SCF::Options::use_diag_guess_from_file

int SCF::Options::use_diag_on_error

int SCF::Options::use_diag_on_error_guess

int SCF::Options::use_diagonalization

int SCF::Options::use_diis_always

int SCF::Options::use_simple_dense_H_core

int SCF::Options::use_simple_starting_guess

int SCF::Options::write_diag_dens_to_file

int SCF::Options::write_guess_density_only

int SCF::Options::write_overlap_matrix

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

• source/scf/scf.h

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