Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge. More...

#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <errno.h>
#include <memory.h>
#include <time.h>
#include <stdarg.h>
#include "integrals_1el_single.h"
#include "pi.h"
#include "boysfunction.h"
#include "integrals_hermite.h"

Functions
static ergo_real	do_1e_repulsion_integral_using_symb_info_h (const 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_using_symb_info (const DistributionSpecStruct &psi, ergo_real pointCharge, const ergo_real *pointChargeCoords, const IntegralInfo &integralInfo)

Detailed Description

Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge.

Author: : Elias Rudberg responsible

Function Documentation

◆ do_1e_repulsion_integral_derivatives_using_symb_info()

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().

◆ do_1e_repulsion_integral_using_symb_info()

ergo_real do_1e_repulsion_integral_using_symb_info	(	const 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().

◆ do_1e_repulsion_integral_using_symb_info_h()

ergo_real do_1e_repulsion_integral_using_symb_info_h	(	const DistributionSpecStruct &	psi,
		ergo_real	pointCharge,
		const ergo_real *	pointChargeCoords,
		const IntegralInfo &	integralInfo )

static