GaussianKineticIntegral Class Reference

#include <gaussiankineticintegral.h>

Collaboration diagram for GaussianKineticIntegral:

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

Protected Attributes
double	m_exponentB
double	m_exponentSum
GaussianOverlapIntegral	m_overlapIntegral

Detailed Description

Definition at line 14 of file gaussiankineticintegral.h.

Constructor & Destructor Documentation

GaussianKineticIntegral::GaussianKineticIntegral ( int  angularMomentumMax)

explicit

Definition at line 8 of file gaussiankineticintegral.cpp.

                                                                       :
    m_overlapIntegral(angularMomentumMax + 2)
{
}

Member Function Documentation

double GaussianKineticIntegral::kineticIntegral	(	int	dim,
		int	iA,
		int	iB
	)

Definition at line 21 of file gaussiankineticintegral.cpp.

                                                                       {
    double b = m_exponentB;
    double S_iA_iBnn = m_overlapIntegral.overlapIntegral(dim, iA, iB + 2);
    double S_iA_iB = m_overlapIntegral.overlapIntegral(dim, iA, iB);
    double S_iA_iBpp;
    if(iB - 2 >= 0) {
        S_iA_iBpp= m_overlapIntegral.overlapIntegral(dim, iA, iB - 2);
    } else {
        S_iA_iBpp = 0;
    }
    return 4 * b * b * S_iA_iBnn - 2*b * (2*iB + 1) * S_iA_iB + iB * (iB - 1) * S_iA_iBpp;
}

double GaussianKineticIntegral::kineticIntegral	(	int	iA,
		int	jA,
		int	kA,
		int	iB,
		int	jB,
		int	kB
	)

Definition at line 40 of file gaussiankineticintegral.cpp.

                                                                                              {
    double T_iA_iB = kineticIntegral(0, iA, iB);
    double T_jA_jB = kineticIntegral(1, jA, jB);
    double T_kA_kB = kineticIntegral(2, kA, kB);

    double S_iA_iB = m_overlapIntegral.overlapIntegral(0, iA, iB);
    double S_jA_jB = m_overlapIntegral.overlapIntegral(1, jA, jB);
    double S_kA_kB = m_overlapIntegral.overlapIntegral(2, kA, kB);

    double result = T_iA_iB * S_jA_jB * S_kA_kB + S_iA_iB * T_jA_jB * S_kA_kB + S_iA_iB * S_jA_jB * T_kA_kB;
    result *= -0.5;
    return result; // TODO: Is there an error in the slides here?
}

double GaussianKineticIntegral::kineticIntegral	(	const GaussianPrimitiveOrbital &	primitiveA,
		const GaussianPrimitiveOrbital &	primitiveB
	)

Definition at line 34 of file gaussiankineticintegral.cpp.

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

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

Definition at line 13 of file gaussiankineticintegral.cpp.

{
    m_exponentB = primitiveB.exponent();
    m_exponentSum = primitiveA.exponent() + primitiveB.exponent();
    m_overlapIntegral.set(corePositionA, corePositionB, primitiveA, primitiveB, true);
}

Member Data Documentation

double GaussianKineticIntegral::m_exponentB

protected

Definition at line 24 of file gaussiankineticintegral.h.

double GaussianKineticIntegral::m_exponentSum

protected

Definition at line 25 of file gaussiankineticintegral.h.

GaussianOverlapIntegral GaussianKineticIntegral::m_overlapIntegral

protected

Definition at line 28 of file gaussiankineticintegral.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/gaussiankineticintegral.h
• /home/svenni/Dropbox/projects/programming/hartree-fock/hartree-fock/src/basisfunctions/gaussian/integrals/gaussiankineticintegral.cpp