GaussianColoumbAttractionIntegral Class Reference

#include <gaussiancoloumbattractionintegral.h>

Collaboration diagram for GaussianColoumbAttractionIntegral:

Public Member Functions
	GaussianColoumbAttractionIntegral (int angularMomentumMax)
double	coloumbAttractionIntegral (int iA, int jA, int kA, int iB, int jB, int kB) const
void	set (const Vector3 &corePositionA, const Vector3 &corePositionB, const Vector3 &corePositionC, const GaussianPrimitiveOrbital &primitiveA, const GaussianPrimitiveOrbital &primitiveB)
double	coloumbAttractionIntegral (const GaussianPrimitiveOrbital &primitiveA, const GaussianPrimitiveOrbital &primitiveB) const

Protected Attributes
HermiteExpansionCoefficient	m_hermiteExpansionCoefficient
HermiteIntegral	m_hermiteIntegral
double	m_exponentSum

Detailed Description

Definition at line 14 of file gaussiancoloumbattractionintegral.h.

Constructor & Destructor Documentation

GaussianColoumbAttractionIntegral::GaussianColoumbAttractionIntegral

(

int

angularMomentumMax)

Definition at line 8 of file gaussiancoloumbattractionintegral.cpp.

                                                                                           :
    m_hermiteExpansionCoefficient(angularMomentumMax + 1),
    m_hermiteIntegral(2 * angularMomentumMax + 1)
{

}

Member Function Documentation

double GaussianColoumbAttractionIntegral::coloumbAttractionIntegral	(	int	iA,
		int	jA,
		int	kA,
		int	iB,
		int	jB,
		int	kB
	)		const

Definition at line 42 of file gaussiancoloumbattractionintegral.cpp.

{
    double result = 0;
    //    const cube &E_x = (*m_hermiteExpansionCoefficient)[0];
    //    const cube &E_y = (*m_hermiteExpansionCoefficient)[1];
    //        const cube &E_z = (*m_hermiteExpansionCoefficient)[2];
    const HermiteExpansionCoefficient &E = m_hermiteExpansionCoefficient;
    double p = m_exponentSum;
    const HermiteIntegral &R = m_hermiteIntegral;
    int tMax = iA + iB;
    int uMax = jA + jB;
    int vMax = kA + kB;
    for(int t = 0; t < tMax + 1; t++) {
        for(int u = 0; u < uMax + 1; u++) {
            for(int v = 0; v < vMax + 1; v++) {
                result += E(iA, jA, kA, iB, jB, kB, t, u, v) * R(0,t,u,v);
                //                result += E_x(iA, iB, t) * E_y(jA, jB, u) * E_z(kA, kB, v) * R(0,t,u,v);
            }
        }
    }
    result *= 2*M_PI / p;
    return result;
}

double GaussianColoumbAttractionIntegral::coloumbAttractionIntegral	(	const GaussianPrimitiveOrbital &	primitiveA,
		const GaussianPrimitiveOrbital &	primitiveB
	)		const

Definition at line 35 of file gaussiancoloumbattractionintegral.cpp.

{
    return coloumbAttractionIntegral(primitiveA.xExponent(), primitiveA.yExponent(), primitiveA.zExponent(),
                                     primitiveB.xExponent(), primitiveB.yExponent(), primitiveB.zExponent());
}

void GaussianColoumbAttractionIntegral::set	(	const Vector3 &	corePositionA,
		const Vector3 &	corePositionB,
		const Vector3 &	corePositionC,
		const GaussianPrimitiveOrbital &	primitiveA,
		const GaussianPrimitiveOrbital &	primitiveB
	)

Definition at line 15 of file gaussiancoloumbattractionintegral.cpp.

                                                                                        {
    double exponentA = primitiveA.exponent();
    double exponentB = primitiveB.exponent();
    double p = exponentA + exponentB;
    Vector3 P = (exponentA * corePositionA + exponentB * corePositionB) / (exponentA + exponentB);
    Vector3 PC = P - corePositionC;
    m_exponentSum = exponentA + exponentB;
    int t = primitiveA.xExponent() + primitiveB.xExponent();
    int u = primitiveA.yExponent() + primitiveB.yExponent();
    int v = primitiveA.zExponent() + primitiveB.zExponent();
    m_hermiteIntegral.set(p, PC, t, u, v);
    m_hermiteExpansionCoefficient.set(exponentA, exponentB, corePositionA, corePositionB,
                                      primitiveA.xExponent(), primitiveB.xExponent(),
                                      primitiveA.yExponent(), primitiveB.yExponent(),
                                      primitiveA.zExponent(), primitiveB.zExponent());
}

Member Data Documentation

double GaussianColoumbAttractionIntegral::m_exponentSum

protected

Definition at line 26 of file gaussiancoloumbattractionintegral.h.

HermiteExpansionCoefficient GaussianColoumbAttractionIntegral::m_hermiteExpansionCoefficient

protected

Definition at line 24 of file gaussiancoloumbattractionintegral.h.

HermiteIntegral GaussianColoumbAttractionIntegral::m_hermiteIntegral

protected

Definition at line 25 of file gaussiancoloumbattractionintegral.h.

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The documentation for this class was generated from the following files:

• /home/svenni/Dropbox/projects/programming/hartree-fock/hartree-fock/src/basisfunctions/gaussian/integrals/gaussiancoloumbattractionintegral.h
• /home/svenni/Dropbox/projects/programming/hartree-fock/hartree-fock/src/basisfunctions/gaussian/integrals/gaussiancoloumbattractionintegral.cpp