#include <gaussianelectroninteractionintegral.h>

Collaboration diagram for GaussianElectronInteractionIntegral:

Public Member Functions
	GaussianElectronInteractionIntegral (int singleAngularMomentumMax)

	~GaussianElectronInteractionIntegral ()

void	reset (int singleAngularMomentumMax)

void	set (const Vector3 &corePositionA, const Vector3 &corePositionB, const Vector3 &corePositionC, const Vector3 &corePositionD, const GaussianPrimitiveOrbital &primitiveA, const GaussianPrimitiveOrbital &primitiveB, const GaussianPrimitiveOrbital &primitiveC, const GaussianPrimitiveOrbital &primitiveD)

void	setAB (const Vector3 &corePositionA, const Vector3 &corePositionB, const GaussianPrimitiveOrbital &primitiveA, const GaussianPrimitiveOrbital &primitiveB)

void	setCD (const Vector3 &corePositionC, const Vector3 &corePositionD, const GaussianPrimitiveOrbital &primitiveC, const GaussianPrimitiveOrbital &primitiveD)

double	electronInteractionIntegral (int iA, int jA, int kA, int iB, int jB, int kB, int iC, int jC, int kC, int iD, int jD, int kD)

double	electronInteractionIntegral (const GaussianPrimitiveOrbital &primitiveA, const GaussianPrimitiveOrbital &primitiveB, const GaussianPrimitiveOrbital &primitiveC, const GaussianPrimitiveOrbital &primitiveD)

Protected Attributes
HermiteIntegral	m_hermiteIntegral

HermiteExpansionCoefficient	m_hermiteExpansionCoefficientAB

HermiteExpansionCoefficient	m_hermiteExpansionCoefficientCD

int	m_angularMomentumMax

Vector3	m_centerOfMassP

Vector3	m_centerOfMassQ

double	m_exponentP

double	m_exponentQ

const GaussianPrimitiveOrbital *	m_primitiveA

const GaussianPrimitiveOrbital *	m_primitiveB

const GaussianPrimitiveOrbital *	m_primitiveC

const GaussianPrimitiveOrbital *	m_primitiveD

Detailed Description

Definition at line 14 of file gaussianelectroninteractionintegral.h.

Constructor & Destructor Documentation

GaussianElectronInteractionIntegral::GaussianElectronInteractionIntegral ( int singleAngularMomentumMax)

Definition at line 8 of file gaussianelectroninteractionintegral.cpp.

                                                                                                      :
     m_hermiteIntegral(4 * singleAngularMomentumMax),
     m_hermiteExpansionCoefficientAB(singleAngularMomentumMax+1),
     m_hermiteExpansionCoefficientCD(singleAngularMomentumMax+1)
 {
     reset(singleAngularMomentumMax);
 }

GaussianElectronInteractionIntegral::~GaussianElectronInteractionIntegral ( )

Definition at line 71 of file gaussianelectroninteractionintegral.cpp.

72 {

73 }

Member Function Documentation

double GaussianElectronInteractionIntegral::electronInteractionIntegral	(	int	iA,
		int	jA,
		int	kA,
		int	iB,
		int	jB,
		int	kB,
		int	iC,
		int	jC,
		int	kC,
		int	iD,
		int	jD,
		int	kD
	)

Definition at line 85 of file gaussianelectroninteractionintegral.cpp.

                                                                                                 {
     double result = 0;
     double p = m_exponentP;
     double q = m_exponentQ;
 
     const HermiteIntegral &R = m_hermiteIntegral;
     const HermiteExpansionCoefficient &Eab = m_hermiteExpansionCoefficientAB;
     const HermiteExpansionCoefficient &Ecd = m_hermiteExpansionCoefficientCD;
     int tMax = iA + iB;
     int uMax = jA + jB;
     int vMax = kA + kB;
     int tauMax = iC + iD;
     int nuMax = jC + jD;
     int phiMax = kC + kD;
     for (int t = 0; t < tMax + 1; ++t) {
         for (int u = 0; u < uMax + 1; ++u) {
             for (int v = 0; v < vMax + 1; ++v) {
                 for (int tau = 0; tau < tauMax + 1; ++tau) {
                     for (int nu = 0; nu < nuMax + 1; ++nu) {
                         for (int phi = 0; phi < phiMax + 1; ++phi) {
                             double product = 1;
                             product *= Eab(iA, jA, kA, iB, jB, kB, t, u, v);
                             product *= Ecd(iC, jC, kC, iD, jD, kD, tau, nu, phi);
 //                            product *= pow(-1, tau + nu + phi);
                             product *= (1 - 2*((tau + nu + phi) % 2));
                             product *= R(0, t + tau, u + nu, v + phi);
                             result += product;
                         }
                     }
                 }
             }
         }
     }
 
     result *= 2 * pow(M_PI, 5.0/2.0) / (p*q*sqrt(p + q));
 
     return result;
 }

double GaussianElectronInteractionIntegral::electronInteractionIntegral	(	const GaussianPrimitiveOrbital &	primitiveA,
		const GaussianPrimitiveOrbital &	primitiveB,
		const GaussianPrimitiveOrbital &	primitiveC,
		const GaussianPrimitiveOrbital &	primitiveD
	)

Definition at line 75 of file gaussianelectroninteractionintegral.cpp.

                                                                                                                     {
     return electronInteractionIntegral(primitiveA.xExponent(), primitiveA.yExponent(), primitiveA.zExponent(),
                                        primitiveB.xExponent(), primitiveB.yExponent(), primitiveB.zExponent(),
                                        primitiveC.xExponent(), primitiveC.yExponent(), primitiveC.zExponent(),
                                        primitiveD.xExponent(), primitiveD.yExponent(), primitiveD.zExponent());
 }

void GaussianElectronInteractionIntegral::reset ( int singleAngularMomentumMax)

Definition at line 16 of file gaussianelectroninteractionintegral.cpp.

 {
     m_hermiteIntegral.reset(4*singleAngularMomentumMax+1);
     m_hermiteExpansionCoefficientAB.reset(singleAngularMomentumMax+1);
     m_hermiteExpansionCoefficientCD.reset(singleAngularMomentumMax+1);
 }

void GaussianElectronInteractionIntegral::set	(	const Vector3 &	corePositionA,
		const Vector3 &	corePositionB,
		const Vector3 &	corePositionC,
		const Vector3 &	corePositionD,
		const GaussianPrimitiveOrbital &	primitiveA,
		const GaussianPrimitiveOrbital &	primitiveB,
		const GaussianPrimitiveOrbital &	primitiveC,
		const GaussianPrimitiveOrbital &	primitiveD
	)

Definition at line 23 of file gaussianelectroninteractionintegral.cpp.

 {
     setAB(corePositionA, corePositionB, primitiveA, primitiveB);
     setCD(corePositionC, corePositionD, primitiveC, primitiveD);
 }

void GaussianElectronInteractionIntegral::setAB	(	const Vector3 &	corePositionA,
		const Vector3 &	corePositionB,
		const GaussianPrimitiveOrbital &	primitiveA,
		const GaussianPrimitiveOrbital &	primitiveB
	)

Definition at line 29 of file gaussianelectroninteractionintegral.cpp.

 {
     m_primitiveA = &primitiveA;
     m_primitiveB = &primitiveB;
     double a = primitiveA.exponent();
     double b = primitiveB.exponent();
     double p = a + b;
     m_exponentP = p;
     Vector3 P = (a * corePositionA + b * corePositionB) / (a + b);
     m_centerOfMassP = P;
     m_hermiteExpansionCoefficientAB.set(a, b, corePositionA, corePositionB,
                                         primitiveA.xExponent(), primitiveB.xExponent(),
                                         primitiveA.yExponent(), primitiveB.yExponent(),
                                         primitiveA.zExponent(), primitiveB.zExponent());
 }

void GaussianElectronInteractionIntegral::setCD	(	const Vector3 &	corePositionC,
		const Vector3 &	corePositionD,
		const GaussianPrimitiveOrbital &	primitiveC,
		const GaussianPrimitiveOrbital &	primitiveD
	)

Definition at line 46 of file gaussianelectroninteractionintegral.cpp.

 {
     m_primitiveC = &primitiveC;
     m_primitiveD = &primitiveD;
     double c = primitiveC.exponent();
     double d = primitiveD.exponent();
     double p = m_exponentP;
     double q = c + d;
     m_exponentQ = q;
     Vector3 P = m_centerOfMassP;
     Vector3 Q = (c * corePositionC + d * corePositionD) / (c + d);
     m_centerOfMassQ = Q;
     Vector3 PQ = P - Q;
     double alpha = p*q/(p+q);
     int tPlusTau = m_primitiveA->xExponent() + m_primitiveB->xExponent() + m_primitiveC->xExponent() + m_primitiveD->xExponent();
     int uPlusNu = m_primitiveA->yExponent() + m_primitiveB->yExponent() + m_primitiveC->yExponent() + m_primitiveD->yExponent();
     int vPlusPhi = m_primitiveA->zExponent() + m_primitiveB->zExponent() + m_primitiveC->zExponent() + m_primitiveD->zExponent();
     m_hermiteIntegral.set(alpha, PQ, tPlusTau, uPlusNu, vPlusPhi);
     m_hermiteExpansionCoefficientCD.set(c, d, corePositionC, corePositionD,
                                         primitiveC.xExponent(), primitiveD.xExponent(),
                                         primitiveC.yExponent(), primitiveD.yExponent(),
                                         primitiveC.zExponent(), primitiveD.zExponent());
 }

Member Data Documentation

int GaussianElectronInteractionIntegral::m_angularMomentumMax

protected

Definition at line 40 of file gaussianelectroninteractionintegral.h.

Vector3 GaussianElectronInteractionIntegral::m_centerOfMassP

protected

Definition at line 41 of file gaussianelectroninteractionintegral.h.

Vector3 GaussianElectronInteractionIntegral::m_centerOfMassQ

protected

Definition at line 42 of file gaussianelectroninteractionintegral.h.

double GaussianElectronInteractionIntegral::m_exponentP

protected

Definition at line 43 of file gaussianelectroninteractionintegral.h.

double GaussianElectronInteractionIntegral::m_exponentQ

protected

Definition at line 44 of file gaussianelectroninteractionintegral.h.

HermiteExpansionCoefficient GaussianElectronInteractionIntegral::m_hermiteExpansionCoefficientAB

protected

Definition at line 38 of file gaussianelectroninteractionintegral.h.

HermiteExpansionCoefficient GaussianElectronInteractionIntegral::m_hermiteExpansionCoefficientCD

protected

Definition at line 39 of file gaussianelectroninteractionintegral.h.

HermiteIntegral GaussianElectronInteractionIntegral::m_hermiteIntegral

protected

Definition at line 37 of file gaussianelectroninteractionintegral.h.

const GaussianPrimitiveOrbital* GaussianElectronInteractionIntegral::m_primitiveA

protected

Definition at line 46 of file gaussianelectroninteractionintegral.h.

const GaussianPrimitiveOrbital* GaussianElectronInteractionIntegral::m_primitiveB

protected

Definition at line 47 of file gaussianelectroninteractionintegral.h.

const GaussianPrimitiveOrbital* GaussianElectronInteractionIntegral::m_primitiveC

protected

Definition at line 48 of file gaussianelectroninteractionintegral.h.

const GaussianPrimitiveOrbital* GaussianElectronInteractionIntegral::m_primitiveD

protected

Definition at line 49 of file gaussianelectroninteractionintegral.h.

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

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

Public Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation