GaussianOverlapIntegral Class Reference

#include <gaussianoverlapintegral.h>

Collaboration diagram for GaussianOverlapIntegral:

Public Member Functions
	GaussianOverlapIntegral (int angularMomentumMax)
double	overlapIntegral (int iA, int jA, int kA, int iB, int jB, int kB)
double	overlapIntegral (int dim, int i, int j)
double	overlapIntegral (const GaussianPrimitiveOrbital &primitiveA, const GaussianPrimitiveOrbital &primitiveB)
void	set (Vector3 corePositionA, Vector3 corePositionB, const GaussianPrimitiveOrbital &primitiveA, const GaussianPrimitiveOrbital &primitiveB, bool expandForKinetic=false)

Protected Attributes
double	m_exponentSum
HermiteExpansionCoefficient	m_hermiteExpansionCoefficients

Detailed Description

Definition at line 12 of file gaussianoverlapintegral.h.

Constructor & Destructor Documentation

GaussianOverlapIntegral::GaussianOverlapIntegral ( int  angularMomentumMax)

explicit

Definition at line 7 of file gaussianoverlapintegral.cpp.

                                                                       :
    m_hermiteExpansionCoefficients(angularMomentumMax + 1)
{
}

Member Function Documentation

double GaussianOverlapIntegral::overlapIntegral	(	int	iA,
		int	jA,
		int	kA,
		int	iB,
		int	jB,
		int	kB
	)

Definition at line 44 of file gaussianoverlapintegral.cpp.

{
    return overlapIntegral(0, iA, iB) * overlapIntegral(1, jA, jB) * overlapIntegral(2, kA, kB);
}

double GaussianOverlapIntegral::overlapIntegral	(	int	dim,
		int	i,
		int	j
	)

Definition at line 37 of file gaussianoverlapintegral.cpp.

{
    double p = m_exponentSum;
    const cube &E_dim = m_hermiteExpansionCoefficients[dim];
    return E_dim(iA,iB,0) * sqrt(M_PI / p);
}

double GaussianOverlapIntegral::overlapIntegral	(	const GaussianPrimitiveOrbital &	primitiveA,
		const GaussianPrimitiveOrbital &	primitiveB
	)

Definition at line 30 of file gaussianoverlapintegral.cpp.

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

void GaussianOverlapIntegral::set	(	Vector3	corePositionA,
		Vector3	corePositionB,
		const GaussianPrimitiveOrbital &	primitiveA,
		const GaussianPrimitiveOrbital &	primitiveB,
		bool	expandForKinetic = false
	)

Definition at line 12 of file gaussianoverlapintegral.cpp.

{
    int expansion = 0;
    if(expandForKinetic) {
        expansion = 2;
    }
    m_exponentSum = primitiveA.exponent() + primitiveB.exponent();
    m_hermiteExpansionCoefficients.set(primitiveA.exponent(), primitiveB.exponent(),
                                       corePositionA, corePositionB,
                                       primitiveA.xExponent(), primitiveB.xExponent() + expansion,
                                       primitiveA.yExponent(), primitiveB.yExponent() + expansion,
                                       primitiveA.zExponent(), primitiveB.zExponent() + expansion);
    m_exponentSum = primitiveA.exponent() + primitiveB.exponent();
}

Member Data Documentation

double GaussianOverlapIntegral::m_exponentSum

protected

Definition at line 23 of file gaussianoverlapintegral.h.

HermiteExpansionCoefficient GaussianOverlapIntegral::m_hermiteExpansionCoefficients

protected

Definition at line 25 of file gaussianoverlapintegral.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/gaussianoverlapintegral.h
• /home/svenni/Dropbox/projects/programming/hartree-fock/hartree-fock/src/basisfunctions/gaussian/integrals/gaussianoverlapintegral.cpp