28 #ifndef INTEGRALS_1EL_POTENTIAL 29 #define INTEGRALS_1EL_POTENTIAL 55 int noOfBasisFuncIndexPairs,
56 bool compute_gradient_also,
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:1215
ergo_real simplePrimVintegral_list(DistributionSpecStruct *list, int nPrims, const Atom *atom, ergo_real threshold, const IntegralInfo &integralInfo)
Definition: integrals_1el_potential.cc:1196
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
int compute_V_and_gradient_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, bool compute_gradient_also, const ergo_real *D_list, ergo_real *result_gradient_list)
Definition: integrals_1el_potential.cc:883
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
Definition: basisinfo.h:43