integrals_1el_potential.h File Reference

#include "basisinfo.h"
#include "basis_func_pair_list_1el.h"

Go to the source code of this file.

Functions
int	compute_V_matrix_full (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int nAtoms, const Atom *atomList, ergo_real threshold, ergo_real *result)
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)

---

Function Documentation

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
	)

int compute_V_matrix_full	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		int	nAtoms,
		const Atom *	atomList,
		ergo_real	threshold,
		ergo_real *	result
	)

---