#include <scf.h>
SCF::Options::Options | ( | ) | [inline] |
Initializes all the fields to sane values.
References disturbedElementIndexVector.
Referenced by SCF_general::do_SCF_iterations(), and es_run().
std::string SCF::Options::calculation_identifier |
Referenced by es_run().
Referenced by es_run(), and SCF_general::SCF_general().
Referenced by es_run(), and SCF_general::SCF_general().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by es_run(), and SCF_general::SCF_general().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by SCF_restricted::get_2e_part_and_energy().
Referenced by SCF_restricted::get_2e_part_and_energy().
Referenced by SCF_restricted::get_2e_part_and_energy().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by SCF_restricted::get_2e_part_and_energy().
Referenced by es_run(), and SCF_restricted::report_density_difference().
Referenced by SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), SCF_restricted::get_2e_part_and_energy(), SCF_unrestricted::get_new_density_matrix(), SCF_restricted::get_new_density_matrix(), SCF_unrestricted::get_starting_guess_density(), SCF_restricted::get_starting_guess_density(), and SCF_general::SCF_general().
Referenced by SCF_restricted::get_new_density_matrix().
Referenced by SCF_general::do_SCF_iterations(), es_run(), Ergo::registerInputVariables(), and SCF_general::SCF_general().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
use a restricted determinant for open shell.
Referenced by es_run(), and SCF_unrestricted::get_2e_part_and_energy().
Referenced by SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), es_run(), SCF_restricted::get_2e_part_and_energy(), SCF_unrestricted::get_new_density_matrix(), SCF_restricted::get_new_density_matrix(), SCF_unrestricted::get_starting_guess_density(), SCF_restricted::get_starting_guess_density(), and SCF_general::SCF_general().
Referenced by SCF_unrestricted::output_density_images().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
std::string SCF::Options::method_and_basis_set |
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by es_run(), and SCF_general::SCF_general().
Referenced by SCF_general::do_SCF_iterations().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by SCF_general::do_SCF_iterations().
Referenced by SCF_unrestricted::output_density_images().
Referenced by SCF_general::do_SCF_iterations().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by SCF_general::do_SCF_iterations().
Referenced by SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), es_run(), SCF_restricted::get_2e_part_and_energy(), SCF_unrestricted::get_new_density_matrix(), SCF_restricted::get_new_density_matrix(), SCF_unrestricted::get_starting_guess_density(), SCF_restricted::get_starting_guess_density(), and SCF_general::SCF_general().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by SCF_general::do_SCF_iterations().
Referenced by SCF_restricted::get_2e_part_and_energy().
Referenced by SCF_restricted::get_2e_part_and_energy().
Referenced by es_run(), and SCF_restricted::get_new_density_matrix().
Referenced by SCF_general::SCF_general().
Referenced by es_run(), and SCF_general::SCF_general().
Referenced by es_run(), and SCF_general::SCF_general().
Referenced by SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), SCF_restricted::get_2e_part_and_energy(), SCF_unrestricted::get_new_density_matrix(), SCF_restricted::get_new_density_matrix(), SCF_unrestricted::get_starting_guess_density(), SCF_restricted::get_starting_guess_density(), and SCF_general::SCF_general().
Referenced by SCF_general::do_SCF_iterations().
Referenced by SCF_unrestricted::get_starting_guess_density().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by SCF_general::do_SCF_iterations().
Referenced by es_run(), SCF_unrestricted::get_new_density_matrix(), and SCF_restricted::get_new_density_matrix().
Referenced by SCF_general::do_SCF_iterations(), and es_run().
Referenced by es_run(), and SCF_general::SCF_general().
Referenced by SCF_general::do_SCF_iterations().
Referenced by SCF_general::do_SCF_iterations().
Referenced by es_run(), and SCF_general::SCF_general().