37#ifndef INTEGRALS_2EL_J_HEADER
38#define INTEGRALS_2EL_J_HEADER
65 int basisFuncIndexPairCount,
68 int noOfBasisFuncIndexPairs);
Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.
Code for setting up basis functions starting from shells.
Contains coefficients needed for quick integral evaluation.
Definition integral_info.h:94
Parameters related to integral evaluation.
int compute_J_by_boxes(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, ergo_real *J, const ergo_real *dens)
Definition integrals_2el_J.cc:1728
int compute_J_by_boxes_nosymm(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, ergo_real *J, const ergo_real *dens)
Definition integrals_2el_J.cc:1800
int compute_J_by_boxes_linear(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, const basis_func_index_pair_struct *basisFuncIndexPairList, int basisFuncIndexPairCount, const ergo_real *D_list, ergo_real *result_J_list, int noOfBasisFuncIndexPairs)
Computes the Coulomb interaction.
Definition integrals_2el_J.cc:1260
double ergo_real
Definition realtype.h:69
Definition basisinfo.h:112
Definition integrals_2el.h:45
Definition basis_func_pair_list.h:48