integrals_2el_K_kernel.h File Reference

Code for computational kernel for computing the Hartree-Fock exchange matrix K. More...

#include "integral_info.h"
#include "csr_matrix.h"
#include "organize_distrs.h"
#include "integrals_2el_utils.h"

Go to the source code of this file.

Functions

int

get_K_contribs_from_2_interacting_boxes (const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, int maxNoOfMonomials, csr_matrix_struct *K_CSR_shared, ResultMatContrib *resultMatContrib, const csr_matrix_struct *dens_CSR, int symmetryFlag, const distr_org_struct &distr_org_struct_1, const distr_org_struct &distr_org_struct_2, int interactionWithSelf, ergo_real threshold, JK_contribs_buffer_struct *bufferStructPtr, int use_multipole_screening_for_clusters, ergo_real boxDistance)

Detailed Description

Code for computational kernel for computing the Hartree-Fock exchange matrix K.

Author

: Elias Rudberg responsible.

Function Documentation

get_K_contribs_from_2_interacting_boxes()

int get_K_contribs_from_2_interacting_boxes	(	const IntegralInfo &	integralInfo,
		const JK::ExchWeights &	CAM_params,
		int	maxNoOfMonomials,
		csr_matrix_struct *	K_CSR_shared,
		ResultMatContrib *	resultMatContrib,
		const csr_matrix_struct *	dens_CSR,
		int	symmetryFlag,
		const distr_org_struct &	distr_org_struct_1,
		const distr_org_struct &	distr_org_struct_2,
		int	interactionWithSelf,
		ergo_real	threshold,
		JK_contribs_buffer_struct *	bufferStructPtr,
		int	use_multipole_screening_for_clusters,
		ergo_real	boxDistance )

References abcd_struct::a, ResultMatContrib::addContrib(), abcd_struct::b, batch_struct::basisFuncForBatchCount, batch_struct::basisFuncForBatchsIndex, distr_org_struct::basisFuncList, distr_org_struct::basisFuncListForBatchs_map, distr_org_struct::basisFuncPairList, batch_struct::basisFuncPairListIndex, distr_org_struct::batchList, abcd_struct::c, distr_group_struct::centerCoords, distr_org_struct::clusterList, batch_struct::clusterStartIndex, abcd_struct::d, abcd_struct::densValue, distance(), do_summedIntegralList_contribs_self(), do_summedIntegralList_contribs_std(), ergo_CSR_add_to_element(), ergo_CSR_get_element_inline(), distr_group_struct::exponent, MMLimitTable::get_max_abs_mm_contrib(), get_related_integrals_hermite(), IntegralInfo::GetMMLimitTable(), distr_org_struct::groupList, cluster_struct::groupStartIndex, abcd_struct::idx1, abcd_struct::idx2, basis_func_pair_struct::index_1, basis_func_pair_struct::index_1_mod, basis_func_pair_struct::index_2, basis_func_pair_struct::index_2_mod, basis_func_pair_struct::index_inbox_1, basis_func_pair_struct::index_inbox_2, K_CSR_shared_access_mutex, IntegralInfo::monomial_info, csr_matrix_struct::n, cluster_struct::nmax, monomial_info_struct::no_of_monomials_list, batch_struct::noOfBasisFuncPairs, batch_struct::noOfClusters, cluster_struct::noOfGroups, JK_contribs_buffer_struct::partial_dmat_1, JK_contribs_buffer_struct::partial_dmat_2, JK_contribs_buffer_struct::partial_K_1, JK_contribs_buffer_struct::partial_K_2, pitopow52, JK_contribs_buffer_struct::primitiveIntegralList, set_abcd_list_item_macro, distr_org_struct::spMatCountList, distr_org_struct::spMatElementList, distr_org_struct::spMatIdxList, JK_contribs_buffer_struct::summedIntegralList, template_blas_fabs(), and template_blas_sqrt().

Referenced by execute_joblist_K_serial(), and execute_joblist_K_thread_func().