28 #ifndef INTEGRALS_1EL_HEADER
29 #define INTEGRALS_1EL_HEADER
double ergo_real
Definition: realtype.h:53
int compute_h_core_matrix_full(const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, int nAtoms, const Atom *atomList, ergo_real *result, ergo_real threshold)
Definition: integrals_1el.cc:49
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