integrals_1el_potential.h File Reference

#include "basisinfo.h"
#include "basis_func_pair_list_1el.h"

Go to the source code of this file.

Functions

int compute_V_matrix_full (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int nAtoms, const Atom *atomList, ergo_real threshold, ergo_real *result)
int compute_V_linear (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, ergo_real *V_list, int noOfBasisFuncIndexPairs)


Function Documentation

int compute_V_linear ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
const Molecule molecule,
ergo_real  threshold,
ergo_real  boxSize,
const basis_func_index_pair_struct_1el basisFuncIndexPairList,
ergo_real V_list,
int  noOfBasisFuncIndexPairs 
)

int compute_V_matrix_full ( const BasisInfoStruct basisInfo,
const IntegralInfo integralInfo,
int  nAtoms,
const Atom atomList,
ergo_real  threshold,
ergo_real result 
)


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