integrals_1el_single.h File Reference

#include "basisinfo.h"

Go to the source code of this file.

Functions
ergo_real	do_1e_repulsion_integral_using_symb_info (DistributionSpecStruct *psi, ergo_real pointCharge, const ergo_real *pointChargeCoords, const IntegralInfo &integralInfo)
std::vector< ergo_real >	do_1e_repulsion_integral_derivatives_using_symb_info (const DistributionSpecStruct *psi, ergo_real pointCharge, const ergo_real *pointChargeCoords, const IntegralInfo &integralInfo)
ergo_real	do_1e_repulsion_integral_list_using_symb_info (DistributionSpecStruct *psi, const ergo_real *pointChargeList, const ergo_real *pointChargeCoordsList, int noOfPointCharges, const IntegralInfo &integralInfo)

Function Documentation

std::vector<ergo_real> do_1e_repulsion_integral_derivatives_using_symb_info	(	const DistributionSpecStruct *	psi,
		ergo_real	pointCharge,
		const ergo_real *	pointChargeCoords,
		const IntegralInfo &	integralInfo
	)

References DistributionSpecStruct_::centerCoords, DistributionSpecStruct_::coeff, DistributionSpecStruct_::exponent, get_related_integrals_hermite(), monomial_info_struct::monomial_index_list, IntegralInfo::monomial_info, DistributionSpecStruct_::monomialInts, IntegralInfo::multiply_by_hermite_conversion_matrix_from_right(), monomial_info_struct::no_of_monomials_list, and pi.

Referenced by get_gradient_using_explicit_integrals().

ergo_real do_1e_repulsion_integral_list_using_symb_info	(	DistributionSpecStruct *	psi,
		const ergo_real *	pointChargeList,
		const ergo_real *	pointChargeCoordsList,
		int	noOfPointCharges,
		const IntegralInfo &	integralInfo
	)

ergo_real do_1e_repulsion_integral_using_symb_info	(	DistributionSpecStruct *	psi,
		ergo_real	pointCharge,
		const ergo_real *	pointChargeCoords,
		const IntegralInfo &	integralInfo
	)

References do_1e_repulsion_integral_using_symb_info_h().

Referenced by simplePrimVintegralSingle(), test_V_by_explicit_comparison(), and test_V_by_explicit_comparison_tight().