ergo
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#include <scf.h>
Public Member Functions | |
Options () | |
Initializes all the fields to sane values. More... | |
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inline |
Initializes all the fields to sane values.
References disturbedElementIndexVector.
int SCF::Options::analyze_result_after_scf |
ergo_real SCF::Options::box_size_for_V_and_T |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::break_on_energy_increase |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
std::string SCF::Options::calculation_identifier |
std::string SCF::Options::checkpoint_IDstr |
Referenced by es_run(), and SCF_restricted::get_new_density_matrix().
int SCF::Options::cht_blocksize |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::cht_leavesSizeMax |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::compute_core_density |
int SCF::Options::compute_gradient_fixeddens |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::create_2el_integral_m_file |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::create_basis_func_coord_file |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::create_checkpoints |
Referenced by es_run(), and SCF_restricted::get_new_density_matrix().
int SCF::Options::create_mtx_file_H_core |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::create_mtx_file_S |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::create_mtx_files_D |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::create_mtx_files_dipole |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::create_mtx_files_F |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::create_mtx_files_S_and_quit |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::disturbedElementIndexVector[DISTURB_ELEMENT_MAX_COUNT] |
int SCF::Options::do_acc_scan_J |
Referenced by es_run(), and SCF_restricted::get_2e_part_and_energy().
int SCF::Options::do_acc_scan_K |
Referenced by es_run(), and SCF_restricted::get_2e_part_and_energy().
int SCF::Options::do_acc_scan_Vxc |
Referenced by es_run(), and SCF_restricted::get_2e_part_and_energy().
int SCF::Options::do_f_thresh_verification |
Referenced by es_run(), and SCF_restricted::get_2e_part_and_energy().
int SCF::Options::do_report_density_diff |
Referenced by es_run(), and SCF_restricted::report_density_difference().
ergo_real SCF::Options::eigensolver_accuracy |
Referenced by es_run(), SCF_unrestricted::get_new_density_matrix(), and SCF_restricted::get_new_density_matrix().
int SCF::Options::eigensolver_maxiter |
Referenced by es_run(), SCF_unrestricted::get_new_density_matrix(), and SCF_restricted::get_new_density_matrix().
std::string SCF::Options::eigenvectors_iterative_method |
Referenced by es_run(), SCF_unrestricted::get_new_density_matrix(), and SCF_restricted::get_new_density_matrix().
std::string SCF::Options::eigenvectors_method |
Referenced by es_run(), SCF_unrestricted::get_new_density_matrix(), and SCF_restricted::get_new_density_matrix().
Vector3D SCF::Options::electric_field |
Referenced by es_run(), Ergo::registerInputVariables(), and SCF_general::SCF_general().
ergo_real SCF::Options::electronic_temperature |
Referenced by SCF_general::do_SCF_iterations(), es_run(), and SCF_general::SCF_general().
ergo_real SCF::Options::error_maxabs_for_diis |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::force_restricted |
use a restricted determinant for open shell.
Referenced by es_run(), and SCF_unrestricted::get_2e_part_and_energy().
int SCF::Options::force_unrestricted |
ergo_real SCF::Options::gap_expected_lower_bound |
Referenced by es_run(), SCF_restricted::get_2e_part_and_energy(), and SCF_general::SCF_general().
int SCF::Options::image_view_axis |
int SCF::Options::max_no_of_diis_matrices |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::max_number_of_iterations |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::max_restart_count |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
std::string SCF::Options::method_and_basis_set |
int SCF::Options::min_number_of_iterations |
int SCF::Options::no_of_careful_first_scf_steps |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::no_of_core_electrons |
Referenced by es_run(), and SCF_restricted::get_2e_part_and_energy().
int SCF::Options::no_of_impr_req_for_diis |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::no_of_threads_for_V |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::output_density_at_every_step |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::output_density_images |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
ergo_real SCF::Options::output_density_images_boxwidth |
int SCF::Options::output_density_images_only |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::output_expected_values_pos_operator |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::output_homo_and_lumo_eigenvectors |
Referenced by SCF_general::do_SCF_iterations(), es_run(), and SCF_general::SCF_general().
int SCF::Options::output_mulliken_pop |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::output_statistics_mfiles |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::puri_compute_eigv_in_each_iteration |
Referenced by es_run(), SCF_unrestricted::get_new_density_matrix(), and SCF_restricted::get_new_density_matrix().
ergo_real SCF::Options::puri_eig_acc_factor_for_guess |
Referenced by es_run(), and SCF_general::SCF_general().
ergo_real SCF::Options::purification_conv_limit |
int SCF::Options::purification_create_m_files |
Referenced by es_run(), and SCF_general::SCF_general().
ergo_real SCF::Options::purification_eigvalue_err_limit |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::purification_ignore_failure |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::purification_maxmul |
Referenced by es_run(), and SCF_general::SCF_general().
mat::normType SCF::Options::purification_stop_crit_norm |
Referenced by es_run(), and SCF_general::SCF_general().
ergo_real SCF::Options::purification_subspace_err_limit |
Referenced by es_run(), SCF_restricted::get_2e_part_and_energy(), and SCF_general::SCF_general().
mat::normType SCF::Options::purification_truncation_norm |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::purification_use_rand_perturbation_for_alleigsint |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::purification_with_acceleration |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::run_shift_and_square_method_on_F |
Referenced by es_run(), SCF_unrestricted::get_new_density_matrix(), and SCF_restricted::get_new_density_matrix().
int SCF::Options::save_final_potential |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::save_full_matrices_for_matlab |
Referenced by SCF_general::do_SCF_iterations().
int SCF::Options::save_permuted_F_matrix_in_bin |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::scan_do_invcholfactor_transf |
Referenced by SCF_restricted::get_2e_part_and_energy().
int SCF::Options::scan_no_of_steps |
Referenced by es_run(), and SCF_restricted::get_2e_part_and_energy().
ergo_real SCF::Options::scan_start_thresh |
Referenced by es_run(), and SCF_restricted::get_2e_part_and_energy().
ergo_real SCF::Options::scan_step_factor |
Referenced by es_run(), and SCF_restricted::get_2e_part_and_energy().
int SCF::Options::sg_disturb_specific_elements |
ergo_real SCF::Options::shift_using_prev_density_matrix |
Referenced by es_run(), and SCF_restricted::get_new_density_matrix().
int SCF::Options::skip_H_core |
Referenced by es_run(), and SCF_general::SCF_general().
ergo_real SCF::Options::sparse_threshold_for_S |
Referenced by es_run(), and SCF_general::SCF_general().
ergo_real SCF::Options::sparse_threshold_for_Z |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::spin_flip_atom_count |
Referenced by SCF_general::do_SCF_iterations().
ergo_real SCF::Options::starting_guess_disturbance |
int SCF::Options::starting_guess_spin_diff |
Referenced by SCF_unrestricted::get_starting_guess_density().
ergo_real SCF::Options::step_length_giveup |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
ergo_real SCF::Options::step_length_start |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::store_all_eigenvalues_to_file |
Referenced by es_run(), and SCF_general::SCF_general().
ergo_real SCF::Options::subspace_factor_dens |
Referenced by SCF_general::do_SCF_iterations().
ergo_real SCF::Options::subspace_factor_fock |
int SCF::Options::try_eigv_on_next_iteration_if_fail |
Referenced by es_run(), SCF_unrestricted::get_new_density_matrix(), and SCF_restricted::get_new_density_matrix().
int SCF::Options::use_artificial_subspace_disturbances |
Referenced by SCF_general::do_SCF_iterations().
int SCF::Options::use_dft |
int SCF::Options::use_diag_guess_from_file |
int SCF::Options::use_diag_on_error |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::use_diag_on_error_guess |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::use_diagonalization |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::use_diis_always |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::use_new_stopping_criterion |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::use_prev_vector_as_initial_guess |
Referenced by es_run(), SCF_unrestricted::get_new_density_matrix(), and SCF_restricted::get_new_density_matrix().
int SCF::Options::use_simple_dense_H_core |
Referenced by es_run(), and SCF_general::SCF_general().
int SCF::Options::use_simple_starting_guess |
int SCF::Options::verify_gradient_fixeddens |
Referenced by SCF_restricted::compute_gradient_fixeddens(), and es_run().
int SCF::Options::write_diag_dens_to_file |
Referenced by SCF_general::do_SCF_iterations().
int SCF::Options::write_guess_density_only |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
int SCF::Options::write_overlap_matrix |
Referenced by es_run(), and SCF_general::SCF_general().