dftfe::AtomCenteredSphericalFunctionGaussian Class Reference

#include <AtomCenteredSphericalFunctionGaussian.h>

Inheritance diagram for dftfe::AtomCenteredSphericalFunctionGaussian:

Public Member Functions
	AtomCenteredSphericalFunctionGaussian (double RcParameter, double RmaxParameter, unsigned int lParameter)
double	getRadialValue (double r) const override
	Computes the Radial Value of the Function at distance r.
unsigned int	getQuantumNumbern () const
double	getrMinVal () const
std::vector< double >	getDerivativeValue (double r) const override
	Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r.
Public Member Functions inherited from dftfe::AtomCenteredSphericalFunctionBase
unsigned int	getQuantumNumberl () const
	returns the l-quantum number associated with the spherical function
double	getIntegralValue () const
	COmputes the Radial-Integral value.
double	getRadialCutOff () const
	Returns the maximum radial distance.
bool	isDataPresent () const
	Checks if the data is present.

Private Attributes
double	d_rMinVal
double	d_NormalizationConstant
double	d_Rc

Additional Inherited Members
Protected Attributes inherited from dftfe::AtomCenteredSphericalFunctionBase
double	d_cutOff
unsigned int	d_lQuantumNumber
bool	d_DataPresent

Constructor & Destructor Documentation

AtomCenteredSphericalFunctionGaussian()

dftfe::AtomCenteredSphericalFunctionGaussian::AtomCenteredSphericalFunctionGaussian	(	double	RcParameter,
		double	RmaxParameter,
		unsigned int	lParameter )

Member Function Documentation

getDerivativeValue()

std::vector< double > dftfe::AtomCenteredSphericalFunctionGaussian::getDerivativeValue ( double r ) const

overridevirtual

Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r.

Parameters

[in]

r

radial distance

Returns

vector of size 3 comprising of function value, Radial-derivative value and Radial-secon derivative at distance r.

Implements dftfe::AtomCenteredSphericalFunctionBase.

getQuantumNumbern()

unsigned int dftfe::AtomCenteredSphericalFunctionGaussian::getQuantumNumbern

(

)

const

getRadialValue()

double dftfe::AtomCenteredSphericalFunctionGaussian::getRadialValue ( double r ) const

overridevirtual

Computes the Radial Value of the Function at distance r.

Parameters

[in]

r

radial distance

Returns

function value at distance r

Implements dftfe::AtomCenteredSphericalFunctionBase.

getrMinVal()

double dftfe::AtomCenteredSphericalFunctionGaussian::getrMinVal

(

)

const

Member Data Documentation

d_NormalizationConstant

double dftfe::AtomCenteredSphericalFunctionGaussian::d_NormalizationConstant

private

d_Rc

double dftfe::AtomCenteredSphericalFunctionGaussian::d_Rc

private

d_rMinVal

double dftfe::AtomCenteredSphericalFunctionGaussian::d_rMinVal

private

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

• workspace/include/AtomCenteredSphericalFunctionGaussian.h