integrals_2el_coulomb.h File Reference

#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.


Function Documentation

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.

Parameters:
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 
)


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