ergo
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Code for preparing for computation of the Hartree-Fock exchange matrix K. More...
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Functions | |
int | create_CSR_for_K (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, csr_matrix_struct *dens_CSR, csr_matrix_struct *K_CSR, int symmetryFlag) |
Code for preparing for computation of the Hartree-Fock exchange matrix K.
int create_CSR_for_K | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo & | integralInfo, | ||
const JK::Params & | J_K_params, | ||
csr_matrix_struct * | dens_CSR, | ||
csr_matrix_struct * | K_CSR, | ||
int | symmetryFlag | ||
) |
References DistributionSpecStructLabeled::basisFuncIndex_1, DistributionSpecStructLabeled::basisFuncIndex_2, compare_distr_idxs_and_factor_structs(), do_output(), ergo_CSR_create(), ergo_CSR_get_max_abs_element(), get_list_of_labeled_distrs(), get_list_of_labeled_distrs_maxLimitingFactor(), neighbor_basisfunc_struct::i, distr_idxs_and_factor_struct::i1, distr_idxs_and_factor_struct::i2, identify_needed_elements(), DistributionSpecStructLabeled::limitingFactor, distr_idxs_and_factor_struct::limitingFactor, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, neighbor_basisfunc_struct::max_CS_factor, BasisInfoStruct::noOfBasisFuncs, JK::Params::noOfThreads_K, output_current_memory_usage(), Util::TimeMeter::print(), and JK::Params::threshold_K.
Referenced by compute_K_by_boxes_sparse(), and compute_K_by_boxes_sparse_nosymm().