ergo
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An object respresenting the configuration of the matrix library. More...
#include <scf.h>
Public Member Functions | |
MatOptions () | |
~MatOptions () | |
void | prepare (const BasisInfoStruct &basisInfo) |
after the parameters are called, this routine is to be called to figure out the basis set permutation. | |
Public Attributes | |
mat::SizesAndBlocks | size_block_info |
std::vector< int > | permutationHML |
std::vector< int > | inversePermutationHML |
ergo_real | sparse_threshold |
threshold value for sparse matrix truncation. | |
ergo_real | threshold_inch |
Truncation threshold in INCH function. | |
int | sparse_matrix_block_size |
int | sparse_matrix_block_factor_3 |
int | sparse_matrix_block_factor_2 |
int | sparse_matrix_block_factor_1 |
int | threads |
int | parallelLevel |
An object respresenting the configuration of the matrix library.
All the thresholds and relevant parameters are collected in one object for the purposes of the input processing.
SCF::MatOptions::MatOptions | ( | ) | [inline] |
SCF::MatOptions::~MatOptions | ( | ) | [inline] |
void SCF::MatOptions::prepare | ( | const BasisInfoStruct & | basisInfo | ) |
after the parameters are called, this routine is to be called to figure out the basis set permutation.
References size_block_info, prepareMatrixSizesAndBlocks(), BasisInfoStruct::noOfBasisFuncs, sparse_matrix_block_size, sparse_matrix_block_factor_1, sparse_matrix_block_factor_2, sparse_matrix_block_factor_3, getMatrixPermutation(), permutationHML, inversePermutationHML, threads, do_output(), LOG_CAT_ERROR, LOG_AREA_MAIN, parallelLevel, mat::Params::setNProcs(), mat::Params::setMatrixParallelLevel(), LOG_CAT_INFO, mat::Params::getNProcs(), and mat::Params::getMatrixParallelLevel().
std::vector<int> SCF::MatOptions::inversePermutationHML |
Referenced by es_run(), prepare(), SCF_general::SCF_general(), SCF_restricted::get_2e_part_and_energy(), SCF_restricted::get_new_density_matrix(), SCF_restricted::write_density_to_file(), SCF_restricted::save_final_potential(), SCF_restricted::save_full_matrices_for_matlab(), SCF_restricted::output_csr_matrices_for_gao(), SCF_restricted::do_mulliken_pop_stuff(), SCF_restricted::create_mtx_files_F(), SCF_restricted::create_mtx_files_D(), SCF_restricted::create_homo_eigvec_file(), SCF_restricted::create_lumo_eigvec_file(), SCF_unrestricted::get_2e_part_and_energy(), SCF_unrestricted::write_density_to_file(), SCF_unrestricted::output_density_images(), SCF_unrestricted::do_spin_flip(), SCF_unrestricted::do_mulliken_pop_stuff(), SCF_unrestricted::create_mtx_files_F(), SCF_unrestricted::create_mtx_files_D(), and do_tdhf_dynamics().
std::vector<int> SCF::MatOptions::permutationHML |
Referenced by prepare(), SCF_general::SCF_general(), SCF_restricted::get_starting_guess_density(), SCF_restricted::add_random_disturbance_to_starting_guess(), SCF_restricted::get_2e_part_and_energy(), SCF_restricted::write_diag_dens_to_file(), SCF_restricted::compute_dipole_moment(), SCF_restricted::do_mulliken_pop_stuff(), SCF_restricted::create_gabedit_file(), SCF_unrestricted::get_starting_guess_density(), SCF_unrestricted::add_random_disturbance_to_starting_guess(), SCF_unrestricted::get_2e_part_and_energy(), SCF_unrestricted::do_spin_flip(), SCF_unrestricted::write_diag_dens_to_file(), SCF_unrestricted::compute_dipole_moment(), SCF_unrestricted::do_mulliken_pop_stuff(), and do_tdhf_dynamics().
Referenced by prepare(), SCF_general::SCF_general(), SCF_restricted::initialize_matrices(), SCF_restricted::get_starting_guess_density(), SCF_restricted::get_2e_part_and_energy(), SCF_restricted::get_new_density_matrix(), SCF_restricted::compute_dipole_moment(), SCF_restricted::do_mulliken_pop_stuff(), SCF_restricted::get_non_ort_err_mat_normalized_in_ort_basis(), SCF_restricted::disturb_dens_matrix(), SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_dens_matrix_exact(), SCF_restricted::disturb_fock_matrix(), SCF_unrestricted::initialize_matrices(), SCF_unrestricted::get_starting_guess_density(), SCF_unrestricted::get_2e_part_and_energy(), SCF_unrestricted::get_new_density_matrix(), SCF_unrestricted::get_S2(), SCF_unrestricted::compute_dipole_moment(), SCF_unrestricted::do_mulliken_pop_stuff(), and do_tdhf_dynamics().
Referenced by es_run(), prepare(), and SCF_general::do_SCF_iterations().
threshold value for sparse matrix truncation.
Referenced by es_run(), SCF_general::SCF_general(), SCF_restricted::get_starting_guess_density(), SCF_restricted::get_FDSminusSDF(), SCF_unrestricted::get_starting_guess_density(), SCF_unrestricted::get_2e_part_and_energy(), SCF_unrestricted::get_FDSminusSDF(), and SCF_unrestricted::use_diis_to_get_new_fock_matrix().
Truncation threshold in INCH function.
Referenced by es_run(), and SCF_general::SCF_general().