GaussianPrimitiveOrbital Class Reference

#include <gaussianprimitiveorbital.h>

Public Member Functions
	GaussianPrimitiveOrbital ()
	GaussianPrimitiveOrbital (double weight, int xExponent, int yExponent, int zExponent, double exponent)
double	exponent () const
void	setExponent (double exponent)
int	zExponent () const
void	setZExponent (int zExponent)
int	yExponent () const
void	setYExponent (int yExponent)
int	xExponent () const
void	setXExponent (int xExponent)
double	weight () const
void	setWeight (double weight)
int	angularMomentum () const
int	exponentMax () const

Detailed Description

Definition at line 4 of file gaussianprimitiveorbital.h.

Constructor & Destructor Documentation

GaussianPrimitiveOrbital::GaussianPrimitiveOrbital ( )

explicit

Definition at line 7 of file gaussianprimitiveorbital.cpp.

                                                   :
    m_weight(0),
    m_xExponent(0),
    m_yExponent(0),
    m_zExponent(0),
    m_exponent(0)
{
}

GaussianPrimitiveOrbital::GaussianPrimitiveOrbital ( double  weight, int  xExponent, int  yExponent, int  zExponent, double  exponent  )

explicit

Definition at line 16 of file gaussianprimitiveorbital.cpp.

                                                                                                                              :
    m_weight(weight),
    m_xExponent(xExponent),
    m_yExponent(yExponent),
    m_zExponent(zExponent),
    m_exponent(exponent)
{

}

Member Function Documentation

int GaussianPrimitiveOrbital::angularMomentum

(

)

const

Definition at line 71 of file gaussianprimitiveorbital.cpp.

{
    return m_xExponent + m_yExponent + m_zExponent;
}

double GaussianPrimitiveOrbital::exponent

(

)

const

Definition at line 25 of file gaussianprimitiveorbital.cpp.

{
    return m_exponent;
}

int GaussianPrimitiveOrbital::exponentMax

(

)

const

Definition at line 76 of file gaussianprimitiveorbital.cpp.

{
    return max(m_xExponent, max(m_yExponent, m_zExponent));
}

void GaussianPrimitiveOrbital::setExponent

(

double

exponent)

Definition at line 30 of file gaussianprimitiveorbital.cpp.

{
    m_exponent = exponent;
}

void GaussianPrimitiveOrbital::setWeight

(

double

weight)

Definition at line 66 of file gaussianprimitiveorbital.cpp.

{
    m_weight = weight;
}

void GaussianPrimitiveOrbital::setXExponent

(

int

xExponent)

Definition at line 57 of file gaussianprimitiveorbital.cpp.

{
    m_xExponent = xExponent;
}

void GaussianPrimitiveOrbital::setYExponent

(

int

yExponent)

Definition at line 48 of file gaussianprimitiveorbital.cpp.

{
    m_yExponent = yExponent;
}

void GaussianPrimitiveOrbital::setZExponent

(

int

zExponent)

Definition at line 39 of file gaussianprimitiveorbital.cpp.

{
    m_zExponent = zExponent;
}

double GaussianPrimitiveOrbital::weight

(

)

const

Definition at line 61 of file gaussianprimitiveorbital.cpp.

{
    return m_weight;
}

int GaussianPrimitiveOrbital::xExponent

(

)

const

Definition at line 52 of file gaussianprimitiveorbital.cpp.

{
    return m_xExponent;
}

int GaussianPrimitiveOrbital::yExponent

(

)

const

Definition at line 43 of file gaussianprimitiveorbital.cpp.

{
    return m_yExponent;
}

int GaussianPrimitiveOrbital::zExponent

(

)

const

Definition at line 34 of file gaussianprimitiveorbital.cpp.

{
    return m_zExponent;
}

---

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

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