dftfe::AtomPseudoWavefunctions Class Reference

#include <AtomPseudoWavefunctions.h>

Inheritance diagram for dftfe::AtomPseudoWavefunctions:

Public Member Functions
	AtomPseudoWavefunctions (std::string filename, unsigned int n, unsigned int l)
double	getRadialValue (double r) const override
	Computes the Radial Value of the Function at distance r.
unsigned int	getQuantumNumbern () const
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.
virtual std::vector< double >	getDerivativeValue (double r) const =0
	Computes the Radial Value, Radial-deriative and Radial-second derivative of the Function at distance r.

Private Attributes
unsigned int	d_nQuantumNumber
unsigned int	d_lQuantumNumber
double	d_rMin
alglib::spline1dinterpolant	d_radialSplineObject

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

Constructor & Destructor Documentation

AtomPseudoWavefunctions()

dftfe::AtomPseudoWavefunctions::AtomPseudoWavefunctions	(	std::string	filename,
		unsigned int	n,
		unsigned int	l )

Member Function Documentation

getQuantumNumbern()

unsigned int dftfe::AtomPseudoWavefunctions::getQuantumNumbern

(

)

const

getRadialValue()

double dftfe::AtomPseudoWavefunctions::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::AtomPseudoWavefunctions::getrMinVal

(

)

const

Member Data Documentation

d_lQuantumNumber

unsigned int dftfe::AtomPseudoWavefunctions::d_lQuantumNumber

private

d_nQuantumNumber

unsigned int dftfe::AtomPseudoWavefunctions::d_nQuantumNumber

private

d_radialSplineObject

alglib::spline1dinterpolant dftfe::AtomPseudoWavefunctions::d_radialSplineObject

private

d_rMin

double dftfe::AtomPseudoWavefunctions::d_rMin

private

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

• workspace/include/AtomPseudoWavefunctions.h