dftfe::AtomPseudoWavefunctions Class Reference

#include <AtomPseudoWavefunctions.h>

Inheritance diagram for dftfe::AtomPseudoWavefunctions:

Public Member Functions
	AtomPseudoWavefunctions (std::string filename, dftfe::uInt n, dftfe::uInt l)
double	getRadialValue (double r) const override
	Computes the Radial Value of the Function at distance r.
dftfe::uInt	getQuantumNumbern () const
double	getrMinVal () const
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.
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
dftfe::uInt	d_nQuantumNumber
dftfe::uInt	d_lQuantumNumber
double	d_rMin
alglib::spline1dinterpolant	d_radialSplineObject

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

Constructor & Destructor Documentation

AtomPseudoWavefunctions()

dftfe::AtomPseudoWavefunctions::AtomPseudoWavefunctions	(	std::string	filename,
		dftfe::uInt	n,
		dftfe::uInt	l )

Member Function Documentation

getQuantumNumbern()

dftfe::uInt 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

dftfe::uInt dftfe::AtomPseudoWavefunctions::d_lQuantumNumber

private

d_nQuantumNumber

dftfe::uInt 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