28 #ifndef INTEGRALS_1EL_POTENTIAL
29 #define INTEGRALS_1EL_POTENTIAL
49 int noOfBasisFuncIndexPairs);
double ergo_real
Definition: realtype.h:53
int compute_V_matrix_full(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int nAtoms, const Atom *atomList, ergo_real threshold, ergo_real *result)
Definition: integrals_1el_potential.cc:921
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
Simple atom representation by its charge and cartesian coordinates.
Definition: molecule.h:40
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
Definition: basisinfo.h:111
Definition: basis_func_pair_list_1el.h:37
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)
Definition: integrals_1el_potential.cc:654