#include <scf.h>
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| Options () |
| Initializes all the fields to sane values.
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◆ Options()
SCF::Options::Options |
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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.
◆ analyze_result_after_scf
int SCF::Options::analyze_result_after_scf |
◆ box_size_for_V_and_T
◆ break_on_energy_increase
int SCF::Options::break_on_energy_increase |
◆ calculation_identifier
std::string SCF::Options::calculation_identifier |
◆ checkpoint_IDstr
std::string SCF::Options::checkpoint_IDstr |
◆ cht_blocksize
int SCF::Options::cht_blocksize |
◆ cht_leavesSizeMax
int SCF::Options::cht_leavesSizeMax |
◆ compute_core_density
int SCF::Options::compute_core_density |
◆ compute_gradient_fixeddens
int SCF::Options::compute_gradient_fixeddens |
◆ convergence_threshold
ergo_real SCF::Options::convergence_threshold |
◆ create_2el_integral_m_file
int SCF::Options::create_2el_integral_m_file |
◆ create_basis_func_coord_file
int SCF::Options::create_basis_func_coord_file |
◆ create_checkpoints
int SCF::Options::create_checkpoints |
◆ create_mtx_file_H_core
int SCF::Options::create_mtx_file_H_core |
◆ create_mtx_file_S
int SCF::Options::create_mtx_file_S |
◆ create_mtx_files_D
int SCF::Options::create_mtx_files_D |
◆ create_mtx_files_dipole
int SCF::Options::create_mtx_files_dipole |
◆ create_mtx_files_F
int SCF::Options::create_mtx_files_F |
◆ create_mtx_files_S_and_quit
int SCF::Options::create_mtx_files_S_and_quit |
◆ disturbedElementIndexVector
◆ do_acc_scan_J
int SCF::Options::do_acc_scan_J |
◆ do_acc_scan_K
int SCF::Options::do_acc_scan_K |
◆ do_acc_scan_Vxc
int SCF::Options::do_acc_scan_Vxc |
◆ do_f_thresh_verification
int SCF::Options::do_f_thresh_verification |
◆ do_report_density_diff
int SCF::Options::do_report_density_diff |
◆ eigensolver_accuracy
◆ eigensolver_maxiter
int SCF::Options::eigensolver_maxiter |
◆ eigenvectors_iterative_method
std::string SCF::Options::eigenvectors_iterative_method |
◆ eigenvectors_method
std::string SCF::Options::eigenvectors_method |
◆ electric_field
◆ electronic_temperature
ergo_real SCF::Options::electronic_temperature |
◆ error_maxabs_for_diis
ergo_real SCF::Options::error_maxabs_for_diis |
◆ force_restricted
int SCF::Options::force_restricted |
◆ force_unrestricted
int SCF::Options::force_unrestricted |
◆ gap_expected_lower_bound
ergo_real SCF::Options::gap_expected_lower_bound |
◆ go_back_X_iter_proj_method
int SCF::Options::go_back_X_iter_proj_method |
◆ image_view_axis
int SCF::Options::image_view_axis |
◆ jump_over_X_iter_proj_method
int SCF::Options::jump_over_X_iter_proj_method |
◆ max_no_of_diis_matrices
int SCF::Options::max_no_of_diis_matrices |
◆ max_number_of_iterations
int SCF::Options::max_number_of_iterations |
◆ max_restart_count
int SCF::Options::max_restart_count |
◆ method_and_basis_set
std::string SCF::Options::method_and_basis_set |
◆ min_number_of_iterations
int SCF::Options::min_number_of_iterations |
◆ no_of_careful_first_scf_steps
int SCF::Options::no_of_careful_first_scf_steps |
◆ no_of_core_electrons
int SCF::Options::no_of_core_electrons |
◆ no_of_impr_req_for_diis
int SCF::Options::no_of_impr_req_for_diis |
◆ no_of_threads_for_V
int SCF::Options::no_of_threads_for_V |
◆ number_of_occupied_eigenvectors
int SCF::Options::number_of_occupied_eigenvectors |
◆ number_of_unoccupied_eigenvectors
int SCF::Options::number_of_unoccupied_eigenvectors |
◆ output_density_at_every_step
int SCF::Options::output_density_at_every_step |
◆ output_density_images
int SCF::Options::output_density_images |
◆ output_density_images_boxwidth
ergo_real SCF::Options::output_density_images_boxwidth |
◆ output_density_images_only
int SCF::Options::output_density_images_only |
◆ output_expected_values_pos_operator
int SCF::Options::output_expected_values_pos_operator |
◆ output_homo_and_lumo_eigenvectors
int SCF::Options::output_homo_and_lumo_eigenvectors |
◆ output_mulliken_pop
int SCF::Options::output_mulliken_pop |
◆ output_statistics_mfiles
int SCF::Options::output_statistics_mfiles |
◆ puri_compute_eigv_in_each_iteration
int SCF::Options::puri_compute_eigv_in_each_iteration |
◆ puri_eig_acc_factor_for_guess
ergo_real SCF::Options::puri_eig_acc_factor_for_guess |
◆ purification_conv_limit
ergo_real SCF::Options::purification_conv_limit |
◆ purification_create_m_files
int SCF::Options::purification_create_m_files |
◆ purification_eigvalue_err_limit
ergo_real SCF::Options::purification_eigvalue_err_limit |
◆ purification_ignore_failure
int SCF::Options::purification_ignore_failure |
◆ purification_maxmul
int SCF::Options::purification_maxmul |
◆ purification_stop_crit_norm
◆ purification_subspace_err_limit
ergo_real SCF::Options::purification_subspace_err_limit |
◆ purification_truncation_norm
◆ purification_use_rand_perturbation_for_alleigsint
int SCF::Options::purification_use_rand_perturbation_for_alleigsint |
◆ purification_with_acceleration
int SCF::Options::purification_with_acceleration |
◆ run_shift_and_square_method_on_F
int SCF::Options::run_shift_and_square_method_on_F |
◆ save_final_potential
int SCF::Options::save_final_potential |
◆ save_full_matrices_for_matlab
int SCF::Options::save_full_matrices_for_matlab |
◆ save_permuted_F_matrix_in_bin
int SCF::Options::save_permuted_F_matrix_in_bin |
◆ scan_do_invcholfactor_transf
int SCF::Options::scan_do_invcholfactor_transf |
◆ scan_no_of_steps
int SCF::Options::scan_no_of_steps |
◆ scan_start_thresh
◆ scan_step_factor
◆ sg_disturb_specific_elements
int SCF::Options::sg_disturb_specific_elements |
◆ shift_using_prev_density_matrix
ergo_real SCF::Options::shift_using_prev_density_matrix |
◆ skip_H_core
int SCF::Options::skip_H_core |
◆ sparse_threshold_for_S
ergo_real SCF::Options::sparse_threshold_for_S |
◆ sparse_threshold_for_Z
ergo_real SCF::Options::sparse_threshold_for_Z |
◆ spin_flip_atom_count
int SCF::Options::spin_flip_atom_count |
◆ starting_guess_disturbance
ergo_real SCF::Options::starting_guess_disturbance |
◆ starting_guess_spin_diff
int SCF::Options::starting_guess_spin_diff |
◆ step_length_giveup
◆ step_length_start
◆ store_all_eigenvalues_to_file
int SCF::Options::store_all_eigenvalues_to_file |
◆ subspace_factor_dens
◆ subspace_factor_fock
◆ try_eigv_on_next_iteration_if_fail
int SCF::Options::try_eigv_on_next_iteration_if_fail |
◆ use_artificial_subspace_disturbances
int SCF::Options::use_artificial_subspace_disturbances |
◆ use_dft
int SCF::Options::use_dft |
◆ use_diag_guess_from_file
int SCF::Options::use_diag_guess_from_file |
◆ use_diag_on_error
int SCF::Options::use_diag_on_error |
◆ use_diag_on_error_guess
int SCF::Options::use_diag_on_error_guess |
◆ use_diagonalization
int SCF::Options::use_diagonalization |
◆ use_diis_always
int SCF::Options::use_diis_always |
◆ use_new_stopping_criterion
int SCF::Options::use_new_stopping_criterion |
◆ use_prev_vector_as_initial_guess
int SCF::Options::use_prev_vector_as_initial_guess |
◆ use_simple_dense_H_core
int SCF::Options::use_simple_dense_H_core |
◆ use_simple_starting_guess
int SCF::Options::use_simple_starting_guess |
◆ verify_gradient_fixeddens
int SCF::Options::verify_gradient_fixeddens |
◆ write_diag_dens_to_file
int SCF::Options::write_diag_dens_to_file |
◆ write_guess_density_only
int SCF::Options::write_guess_density_only |
◆ write_overlap_matrix
int SCF::Options::write_overlap_matrix |
The documentation for this struct was generated from the following file: