38 #ifndef INTEGRALS_1EL_HEADER 39 #define INTEGRALS_1EL_HEADER double ergo_real
Definition: realtype.h:69
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:59
Code for setting up basis functions starting from shells.
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
Definition: basisinfo.h:112