GaussianContractedOrbital Class Reference

#include <gaussiancontractedorbital.h>

Public Member Functions
	GaussianContractedOrbital ()
	GaussianContractedOrbital (const Vector3 &corePosition)
void	addPrimitiveBasisFunction (const GaussianPrimitiveOrbital &primitive)
const GaussianPrimitiveOrbital &	primitiveBasisFunction (int index)
Vector3	corePosition () const
void	setCorePosition (const Vector3 &corePosition)
const vector < GaussianPrimitiveOrbital > &	primitiveBasisFunctions () const
void	setPrimitiveBasisFunctions (const vector< GaussianPrimitiveOrbital > &primitiveBasisFunctions)
double	evaluated (const Vector3 &position) const

Detailed Description

Definition at line 13 of file gaussiancontractedorbital.h.

Constructor & Destructor Documentation

GaussianContractedOrbital::GaussianContractedOrbital

(

)

Definition at line 5 of file gaussiancontractedorbital.cpp.

                                                     :
    GaussianContractedOrbital(Vector3::createZeros())
{
}

GaussianContractedOrbital::GaussianContractedOrbital

(

const Vector3 &

corePosition)

Definition at line 10 of file gaussiancontractedorbital.cpp.

                                                                                :
    m_corePosition(corePosition)
{

}

Member Function Documentation

void GaussianContractedOrbital::addPrimitiveBasisFunction

(

const GaussianPrimitiveOrbital &

primitive)

Definition at line 16 of file gaussiancontractedorbital.cpp.

{
    m_primitiveBasisFunctions.push_back(primitive);
}

Vector3 GaussianContractedOrbital::corePosition

(

)

const

Definition at line 25 of file gaussiancontractedorbital.cpp.

{
    return m_corePosition;
}

double GaussianContractedOrbital::evaluated

(

const Vector3 &

position)

const

Definition at line 44 of file gaussiancontractedorbital.cpp.

{
    Vector3 diff = position - corePosition();
    double rSquared = dot(diff, diff);
    double result = 0;
    for(uint i = 0; i < m_primitiveBasisFunctions.size(); i++) {
        const GaussianPrimitiveOrbital &p = m_primitiveBasisFunctions.at(i);
        result += p.weight() * pow(diff.x(), p.xExponent()) * pow (diff.y(), p.yExponent()) * pow(diff.z(), p.zExponent())
                * exp(-p.exponent() * rSquared);
    }
    return result;
}

const GaussianPrimitiveOrbital & GaussianContractedOrbital::primitiveBasisFunction

(

int

index)

Definition at line 21 of file gaussiancontractedorbital.cpp.

{
    return m_primitiveBasisFunctions.at(index);
}

const vector< GaussianPrimitiveOrbital > & GaussianContractedOrbital::primitiveBasisFunctions

(

)

const

Definition at line 34 of file gaussiancontractedorbital.cpp.

{
    return m_primitiveBasisFunctions;
}

void GaussianContractedOrbital::setCorePosition

(

const Vector3 &

corePosition)

Definition at line 30 of file gaussiancontractedorbital.cpp.

{
    m_corePosition = corePosition;
}

void GaussianContractedOrbital::setPrimitiveBasisFunctions

(

const vector< GaussianPrimitiveOrbital > &

primitiveBasisFunctions)

Definition at line 39 of file gaussiancontractedorbital.cpp.

{
    m_primitiveBasisFunctions = primitiveBasisFunctions;
}

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