ergo
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Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box. More...
#include "integral_info.h"
#include "basisinfo.h"
#include "integrals_2el.h"
#include "basis_func_pair_list.h"
#include "csr_matrix.h"
Go to the source code of this file.
Functions | |
int | compute_JK_single_box (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *K, const ergo_real *dens, ergo_real threshold) |
Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single box.
int compute_JK_single_box | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo & | integralInfo, | ||
ergo_real * | J, | ||
ergo_real * | K, | ||
const ergo_real * | dens, | ||
ergo_real | threshold | ||
) |
References allocate_buffers_needed_by_integral_code(), distr_org_struct::basisFuncPairList, distr_org_struct::batchList, distr_org_struct::clusterList, compute_extent_for_list_of_distributions(), do_output(), free_buffers_needed_by_integral_code(), get_JK_contribs_from_2_interacting_boxes(), get_list_of_labeled_distrs(), get_list_of_labeled_distrs_maxLimitingFactor(), get_max_abs_vector_element(), distr_org_struct::groupList, HUGE_INTEGER_NUMBER, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, distr_org_struct::minimalDistrList, IntegralInfo::monomial_info, monomial_info_struct::no_of_monomials_list, BasisInfoStruct::noOfBasisFuncs, NUMBER_OF_PARTS, distr_list_description_struct::org, organize_distributions(), and Util::TimeMeter::print().
Referenced by get_2e_matrices_and_energy_sparse_unrestricted().