source/integrals/integrals_2el_K_prep.h File Reference

Code for preparing for computation of the Hartree-Fock exchange matrix K. More...

#include "basisinfo.h"
#include "integrals_2el.h"
#include "csr_matrix.h"

Go to the source code of this file.

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)

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Detailed Description

Code for preparing for computation of the Hartree-Fock exchange matrix K.

Author:

: Elias Rudberg responsible.

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Function Documentation

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(), distr_idxs_and_factor_struct::limitingFactor, DistributionSpecStructLabeled::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().