ergo
|
#include <basisinfo.h>
Public Member Functions | |
BasisInfoStruct (int use_6_d_funcs_=0) | |
Initializes all the fields to sane values. | |
~BasisInfoStruct () | |
int | addBasisfuncsForMolecule (const Molecule &molecule, const char *basisset_filename_default, int noOfRanges, const BasissetNameRange *rangeList, const IntegralInfo &integralInfo, int print_raw, int do_normalization, int skip_sort_shells) |
Fills in BasisInfoStruct for given molecule and basisset_filename. | |
BasisInfoStruct * | permuteShells (const int *shellMap, const IntegralInfo &ii) const |
a factory method generating new BasisInfo struct with permuted shells and basis functions. | |
int | normalizeShells (const IntegralInfo &integralInfo) |
Normalizes shells so that the overlap of each basis function with itself will be 1. | |
int | get_basis_funcs () |
creates list of 'basis functions', and set startIndexInMatrix for each shell. | |
int | getSimplePrimitivesAll (const IntegralInfo &integralInfo) |
Public Attributes | |
int | use_6_d_funcs |
Whether to use 6 d-type basis functions instead of the usual 5 functions. | |
int | noOfShells |
ShellSpecStruct * | shellList |
int | noOfBasisFuncs |
BasisFuncStruct * | basisFuncList |
int | noOfSimplePrimitives |
DistributionSpecStruct * | simplePrimitiveList |
|
inline |
Initializes all the fields to sane values.
Referenced by permuteShells().
|
inline |
References basisFuncList, shellList, and simplePrimitiveList.
int BasisInfoStruct::addBasisfuncsForMolecule | ( | const Molecule & | molecule, |
const char * | basisset_filename_default, | ||
int | noOfRanges, | ||
const BasissetNameRange * | rangeList, | ||
const IntegralInfo & | integralInfo, | ||
int | print_raw, | ||
int | do_normalization, | ||
int | skip_sort_shells | ||
) |
Fills in BasisInfoStruct for given molecule and basisset_filename.
It can be called several times to add basis functions for ghost molecules.
molecule | contains the description of the molecule geometry. |
basisset_filename_default | contains the name of the basis set that will be used for atoms that have no basis set specified in rangeList. A number of directories will be searched for the given basis. |
noOfRanges | the length of rangeList. |
rangeList | is a list of basis sets associated with ranges of atoms that should get non-default basis set. |
integralInfo | - the core structure for integral evaluation, needed for basis set normalization. |
print_raw | - whether the basis set as read should be printed. |
do_normalization | - whether the contraction coefficients in front of exponentials are to be normalized. |
skip_sort_shells | disable the standard sorting of shells in the basis set with respect to atom type and exponent. |
References basis_set_range_struct::basisset, basis_set_range_struct::count, BasissetNameRange::count, do_output(), ERGO_DATA_PREFIX, ERGO_SPREFIX, get_basis_funcs(), getSimplePrimitivesAll(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, noOfBasisFuncs, ShellSpecStruct_::noOfContr, noOfShells, noOfSimplePrimitives, normalizeShells(), pi, read_basisset_file(), setup_shells_multi_basis(), setup_shells_multi_basis_getcount(), shellList, ShellSpecStruct_::sizeList, sort_shells(), basis_set_range_struct::startAtomIndex, and BasissetNameRange::startAtomIndex.
Referenced by es_run(), main(), test_mol(), and test_small().
int BasisInfoStruct::get_basis_funcs | ( | ) |
creates list of 'basis functions', and set startIndexInMatrix for each shell.
References basisFuncList, ShellSpecStruct_::centerCoords, ShellSpecStruct_::coeffList, BasisFuncStruct_::coeffList, do_output(), ShellSpecStruct_::exponentList, BasisFuncStruct_::exponentList, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, ShellSpecStruct_::noOfBasisFuncs, noOfBasisFuncs, ShellSpecStruct_::noOfContr, BasisFuncStruct_::noOfContr, noOfShells, shellList, ShellSpecStruct_::shellType, and ShellSpecStruct_::startIndexInMatrix.
Referenced by addBasisfuncsForMolecule(), and permuteShells().
int BasisInfoStruct::getSimplePrimitivesAll | ( | const IntegralInfo & | integralInfo | ) |
References basisFuncList, do_output(), get_simple_primitives(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, MAX_NO_OF_PRIMITIVES_PER_BASIS_FUNC, noOfBasisFuncs, BasisFuncStruct_::noOfSimplePrimitives, noOfSimplePrimitives, BasisFuncStruct_::simplePrimitiveIndex, and simplePrimitiveList.
Referenced by addBasisfuncsForMolecule(), and permuteShells().
int BasisInfoStruct::normalizeShells | ( | const IntegralInfo & | integralInfo | ) |
Normalizes shells so that the overlap of each basis function with itself will be 1.
This is done by explicitly generating each basis function in each shell and computing the overlap. It is verified that all functions within the same shell have the same normalization factor.
References ShellSpecStruct_::centerCoords, BasisFuncStruct_::centerCoords, ShellSpecStruct_::coeffList, BasisFuncStruct_::coeffList, SquareFuncIntegrator::computeIntegralOfSquareOfBasisFunc(), do_output(), ShellSpecStruct_::exponentList, BasisFuncStruct_::exponentList, BasisFuncStruct_::functionNumber, get_machine_epsilon(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, ShellSpecStruct_::noOfBasisFuncs, ShellSpecStruct_::noOfContr, BasisFuncStruct_::noOfContr, noOfShells, shellList, ShellSpecStruct_::shellType, and BasisFuncStruct_::shellType.
Referenced by addBasisfuncsForMolecule().
BasisInfoStruct * BasisInfoStruct::permuteShells | ( | const int * | shellMap, |
const IntegralInfo & | ii | ||
) | const |
a factory method generating new BasisInfo struct with permuted shells and basis functions.
shellMap | vector defining the permutation of shells. |
newShell(i) = this.shell(shellMap(i));
ii | IntegralInfo structure needed to reconstruct the primitive gaussian data. |
References BasisInfoStruct(), do_output(), get_basis_funcs(), getSimplePrimitivesAll(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, noOfShells, and shellList.
Referenced by grid_test_scaling(), and XCEvaluator::XCEvaluator().
BasisFuncStruct* BasisInfoStruct::basisFuncList |
Referenced by compute_extent_for_all_basis_funcs_1el(), compute_extent_for_all_basis_funcs_core(), compute_K_by_boxes(), compute_operator_matrix_sparse(), compute_T_matrix_sparse(), compute_V_matrix_full(), do_2center_integral(), SCF_unrestricted::do_spin_flip(), get_basis_func_extent_list(), get_basis_func_pair_list_1el(), get_basis_func_pair_list_2el(), get_basis_funcs(), get_bf_vals(), get_bf_vals_derivs(), get_density(), get_largest_simple_integral(), ExponentList::get_list_of_available_exponents(), get_list_of_labeled_distrs(), get_list_of_labeled_distrs_maxLimitingFactor(), get_M(), get_max_basis_func_abs_value(), get_maxLimitingFactor(), get_mulliken_charges(), get_product_distrs(), get_product_simple_primitives(), getMatrixPermutation(), getSafeMaxDistance(), getSimplePrimitivesAll(), output_distance_vs_magnitude(), write_basis_func_coord_file(), and ~BasisInfoStruct().
int BasisInfoStruct::noOfBasisFuncs |
Referenced by SCF_restricted::add_random_disturbance_to_starting_guess(), SCF_unrestricted::add_random_disturbance_to_starting_guess(), addBasisfuncsForMolecule(), compute_2e_matrix_coulomb(), compute_2e_matrix_list(), compute_2e_matrix_list_difden(), compute_2e_matrix_list_explicit(), compute_2e_matrix_simple(), compute_extent_for_all_basis_funcs_1el(), compute_extent_for_all_basis_funcs_core(), compute_extent_for_shells(), compute_gamma_or_J_shelldriven(), compute_h_core_matrix_full(), compute_h_core_matrix_simple_dense(), compute_h_core_matrix_sparse(), compute_integral_from_points(), compute_J_and_K_integraldriven(), compute_J_by_boxes(), compute_J_by_boxes_linear(), compute_J_by_boxes_nosymm(), compute_J_by_boxes_sparse(), compute_JK_single_box(), compute_K_by_boxes(), compute_K_by_boxes_sparse(), compute_K_by_boxes_sparse_nosymm(), compute_operator_matrix_full(), compute_operator_matrix_sparse(), compute_operator_matrix_sparse_symm(), compute_overlap_matrix_sparse(), compute_R_matrix_sparse(), compute_T_matrix_full(), compute_T_matrix_sparse(), compute_V_matrix_full(), compute_V_sparse(), computeFermiContact(), create_CSR_for_K(), SCF_restricted::create_gabedit_file(), SCF_restricted::create_homo_eigvec_file(), SCF_restricted::create_lumo_eigvec_file(), ddf_writeShellListAndDensityMatricesToFile(), ddf_writeShellListAndDensityMatricesToFile_sparse(), densfit_compute_alpha_beta_matrix_inverse(), densfit_compute_c_vector(), densfit_compute_gamma(), densfit_compute_J(), densfit_init(), dft_get_uxc(), dft_get_xc(), dft_integrate(), dft_integrator_bl_new(), dft_lin_respao(), SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), do_CI(), SCF_general::do_SCF_iterations(), SCF_unrestricted::do_spin_flip(), do_tdhf_dynamics(), es_get_polarisability(), es_getexc(), es_run(), execute_joblist_K_serial(), execute_joblist_K_thread_func(), execute_joblist_K_threaded(), get_2e_matrices_and_energy_restricted_open(), get_2e_matrices_and_energy_simple_sparse_unrestricted(), get_2e_matrices_and_energy_sparse_unrestricted(), get_2e_matrix_and_energy_simple_sparse(), get_2e_matrix_and_energy_sparse(), SCF_restricted::get_2e_part_and_energy(), SCF_unrestricted::get_2e_part_and_energy(), get_basis_func_extent_list(), get_basis_func_pair_list_1el(), get_basis_func_pair_list_2el(), get_basis_funcs(), get_bf_vals_derivs(), get_density(), SCF_restricted::get_FDSminusSDF(), SCF_unrestricted::get_FDSminusSDF(), get_JK_contribs_from_2_interacting_boxes(), get_joblists_J_for_two_boxes_recursive(), get_K_contribs_from_2_interacting_boxes(), get_largest_simple_integral(), ExponentList::get_list_of_available_exponents(), get_list_of_labeled_distrs(), get_list_of_labeled_distrs_maxLimitingFactor(), get_M(), get_max_basis_func_abs_value(), get_maxLimitingFactor(), get_mulliken_charges(), SCF_restricted::get_new_density_matrix(), SCF_unrestricted::get_new_density_matrix(), get_no_of_primitives_for_density(), get_product_distrs(), SCF_restricted::get_starting_guess_density(), SCF_unrestricted::get_starting_guess_density(), get_T(), getMatrixPermutation(), getSafeMaxDistance(), getSimplePrimitivesAll(), grid_generate_sparse_pattern(), hicu_grid_generate(), integrate_density_and_energy(), SparsePattern::load(), load_density_and_project_full(), load_density_and_project_sparse(), main(), SCF_restricted::output_csr_matrices_for_gao(), SCF_unrestricted::output_density_images(), output_distance_vs_magnitude(), output_orbital_coeffs_in_gabedit_order(), SCF_restricted::output_sparsity_S_F_D(), SCF_unrestricted::output_sparsity_S_F_D(), SCF::MatOptions::prepare(), preparePermutations(), SparsePattern::save(), SCF_restricted::save_full_matrices_for_matlab(), save_symmetric_matrix(), saveCoulomb(), saveDipole(), saveKinetic(), saveOverlap(), savePotential(), saveXC(), SCF_general::SCF_general(), SparsePattern::size(), SparsePattern::sizeTotal(), test_mol(), test_small(), ErgoE2Evaluator::transform(), write_basis_func_coord_file(), SCF_restricted::write_diag_dens_to_file(), and SCF_unrestricted::write_diag_dens_to_file().
int BasisInfoStruct::noOfShells |
Referenced by addBasisfuncsForMolecule(), compute_extent_for_shells(), compute_gamma_or_J_shelldriven(), computeFermiContact(), SCF_restricted::create_gabedit_file(), ddf_read_shells_and_density_matrices(), ddf_writeShellListAndDensityMatricesToFile(), ddf_writeShellListAndDensityMatricesToFile_sparse(), dft_integrator_bl_new(), ErgoMolInfo::ErgoMolInfo(), get_basis_funcs(), get_shell_list_with_extents(), ErgoMolInfo::getBlocks1(), ErgoMolInfo::getExps(), grid_generate_sparse_pattern(), hicu_grid_generate(), main(), normalizeShells(), output_basisinfo(), output_orbital_coeffs_in_gabedit_order(), permuteShells(), prepareAOMap(), ErgoMolInfo::setShellRadii(), setupShellMap(), ShellTree::ShellTree(), and XCEvaluator::XCEvaluator().
int BasisInfoStruct::noOfSimplePrimitives |
Referenced by addBasisfuncsForMolecule(), and getSimplePrimitivesAll().
ShellSpecStruct* BasisInfoStruct::shellList |
Referenced by addBasisfuncsForMolecule(), compute_gamma_or_J_shelldriven(), SCF_restricted::create_gabedit_file(), ddf_read_shells_and_density_matrices(), ddf_writeShellListAndDensityMatricesToFile(), ddf_writeShellListAndDensityMatricesToFile_sparse(), ergoShellsToOrbs(), get_basis_funcs(), get_shell_list_with_extents(), ErgoMolInfo::getBlocks1(), ErgoMolInfo::getExps(), main(), normalizeShells(), output_basisinfo(), output_orbital_coeffs_in_gabedit_order(), permuteShells(), prepareAOMap(), ErgoMolInfo::setShellRadii(), setupShellMap(), ShellTree::ShellTree(), and ~BasisInfoStruct().
DistributionSpecStruct* BasisInfoStruct::simplePrimitiveList |
Referenced by compute_extent_for_all_basis_funcs_1el(), compute_extent_for_all_basis_funcs_core(), compute_T_matrix_sparse(), compute_V_matrix_full(), do_2center_integral(), get_basis_func_extent_list(), get_largest_simple_integral(), ExponentList::get_list_of_available_exponents(), get_M(), get_max_basis_func_abs_value(), get_product_simple_primitives(), getSimplePrimitivesAll(), and ~BasisInfoStruct().
int BasisInfoStruct::use_6_d_funcs |
Whether to use 6 d-type basis functions instead of the usual 5 functions.
This option exists to make it possible to get results compatible with other codes that have d-type functions defined in that way.
Referenced by SCF_restricted::create_gabedit_file().