dftfe::AtomCenteredSphericalFunctionZOverR Class Reference

#include <AtomCenteredSphericalFunctionZOverR.h>

Inheritance diagram for dftfe::AtomCenteredSphericalFunctionZOverR:

Public Member Functions
	AtomCenteredSphericalFunctionOneOverR (double Z, double Rtail, unsigned int l)
double	getRadialValue (double r) const override
	Computes the Radial Value of the Function at distance r.
std::vector< double >	getDerivativeValue (double r) const override
	Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r.
double	getrMinVal () const
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_rMin
double	d_Zval

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

Member Function Documentation

AtomCenteredSphericalFunctionOneOverR()

dftfe::AtomCenteredSphericalFunctionZOverR::AtomCenteredSphericalFunctionOneOverR	(	double	Z,
		double	Rtail,
		unsigned int	l )

getDerivativeValue()

std::vector< double > dftfe::AtomCenteredSphericalFunctionZOverR::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.

getRadialValue()

double dftfe::AtomCenteredSphericalFunctionZOverR::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::AtomCenteredSphericalFunctionZOverR::getrMinVal

(

)

const

Member Data Documentation

d_rMin

double dftfe::AtomCenteredSphericalFunctionZOverR::d_rMin

private

d_Zval

double dftfe::AtomCenteredSphericalFunctionZOverR::d_Zval

private

---

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

• workspace/include/AtomCenteredSphericalFunctionZOverR.h