#include "basisinfo.h"
#include "integrals_2el.h"
#include "basis_func_pair_list.h"
Go to the source code of this file.
Functions | |
int | compute_J_by_boxes (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, const JK::Params &J_K_params, ergo_real *J, const ergo_real *dens) |
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) |
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. |
int compute_J_by_boxes | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo * | integralInfo, | |||
const JK::Params & | J_K_params, | |||
ergo_real * | J, | |||
const ergo_real * | dens | |||
) |
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.
basisInfo | ||
integralInfo | ||
J_K_params | the evaluation parameters, thresholds and all. | |
basisFuncIndexPairList | ||
basisFuncIndexPairCount | the length of basisFuncIndexPairList. | |
D_list | basisFuncIndexPairCount elements, with indices matching basisFuncIndexPairList. | |
result_J_list | preallocated list that will contain the results. | |
noOfBasisFuncIndexPairs | the length of result_J_list. happens to be always equal to basisFuncIndexPairCount |
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 | |||
) |