dftfe::AtomCenteredSphericalFunctionBessel Class Reference

#include <AtomCenteredSphericalFunctionBessel.h>

Inheritance diagram for dftfe::AtomCenteredSphericalFunctionBessel:

Public Member Functions
	AtomCenteredSphericalFunctionBessel (double RcParameter, double RmaxParameter, dftfe::uInt lParameter)
	Creates the Bessel function based on the 2 parameters.
double	getRadialValue (double r) const override
	Computes the Radial Value of the Function at distance r.
dftfe::uInt	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
dftfe::uInt	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
dftfe::uInt	d_lQuantumNumber
bool	d_DataPresent

Constructor & Destructor Documentation

AtomCenteredSphericalFunctionBessel()

dftfe::AtomCenteredSphericalFunctionBessel::AtomCenteredSphericalFunctionBessel	(	double	RcParameter,
		double	RmaxParameter,
		dftfe::uInt	lParameter )

Creates the Bessel function based on the 2 parameters.

Parameters

[in]	RcParameter	coefficent for the bessel function
[in]	RmaxParameter	the maximum R afterwhich the function returns 0.

Member Function Documentation

getDerivativeValue()

std::vector< double > dftfe::AtomCenteredSphericalFunctionBessel::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()

dftfe::uInt dftfe::AtomCenteredSphericalFunctionBessel::getQuantumNumbern

(

)

const

getRadialValue()

double dftfe::AtomCenteredSphericalFunctionBessel::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::AtomCenteredSphericalFunctionBessel::getrMinVal

(

)

const

Member Data Documentation

d_NormalizationConstant

double dftfe::AtomCenteredSphericalFunctionBessel::d_NormalizationConstant

private

d_Rc

double dftfe::AtomCenteredSphericalFunctionBessel::d_Rc

private

d_rMinVal

double dftfe::AtomCenteredSphericalFunctionBessel::d_rMinVal

private

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

• workspace/include/AtomCenteredSphericalFunctionBessel.h