38 #ifndef INTEGRALS_1EL_POTENTIAL 39 #define INTEGRALS_1EL_POTENTIAL 64 int noOfBasisFuncIndexPairs,
65 bool compute_gradient_also,
77 int noOfBasisFuncIndexPairs,
ergo_real simplePrimVintegral_list(const DistributionSpecStruct *list, int nPrims, const Atom &atom, const IntegralInfo &integralInfo)
Definition: integrals_1el_potential.cc:1556
double ergo_real
Definition: realtype.h:69
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:1570
Compressed sparse row (CSR) matrix functionality.
Code for setting up basis functions starting from shells.
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
Definition: basisinfo.h:50
Simple atom representation by its charge and cartesian coordinates.
Definition: molecule.h:51
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
int compute_V_hierarchical(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, int noOfBasisFuncIndexPairs, csr_matrix_struct *V_CSR, ergo_real &result_nuclearRepulsionEnergy)
Definition: integrals_1el_potential.cc:1415
Definition: csr_matrix.h:50
Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals...
Definition: basisinfo.h:112
Definition: basis_func_pair_list_1el.h:47
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, ergo_real &result_nuclearRepulsionEnergy)
Definition: integrals_1el_potential.cc:1108