dftfe::AtomCenteredSphericalFunctionBase Class Reference

#include <AtomCenteredSphericalFunctionBase.h>

Inheritance diagram for dftfe::AtomCenteredSphericalFunctionBase:

Public Member Functions
virtual double	getRadialValue (double r) const =0
	Computes the Radial Value of the Function at distance r.
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.

Protected Attributes
double	d_cutOff
dftfe::uInt	d_lQuantumNumber
bool	d_DataPresent

Member Function Documentation

getDerivativeValue()

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

pure virtual

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.

Implemented in dftfe::AtomCenteredSphericalFunctionBessel, dftfe::AtomCenteredSphericalFunctionGaussian, dftfe::AtomCenteredSphericalFunctionSinc, dftfe::AtomCenteredSphericalFunctionSpline, and dftfe::AtomCenteredSphericalFunctionZOverR.

getIntegralValue()

double dftfe::AtomCenteredSphericalFunctionBase::getIntegralValue

(

)

const

COmputes the Radial-Integral value.

Returns

Result of the radial-integration of the spherical function from d_rmin to d_cutOff

getQuantumNumberl()

dftfe::uInt dftfe::AtomCenteredSphericalFunctionBase::getQuantumNumberl

(

)

const

returns the l-quantum number associated with the spherical function

Returns

Quantum number l

getRadialCutOff()

double dftfe::AtomCenteredSphericalFunctionBase::getRadialCutOff

(

)

const

Returns the maximum radial distance.

Returns

Cutoff distance

getRadialValue()

virtual double dftfe::AtomCenteredSphericalFunctionBase::getRadialValue ( double r ) const

pure virtual

Computes the Radial Value of the Function at distance r.

Parameters

[in]

r

radial distance

Returns

function value at distance r

Implemented in dftfe::AtomCenteredSphericalFunctionBessel, dftfe::AtomCenteredSphericalFunctionGaussian, dftfe::AtomCenteredSphericalFunctionSinc, dftfe::AtomCenteredSphericalFunctionSpline, dftfe::AtomCenteredSphericalFunctionZOverR, and dftfe::AtomPseudoWavefunctions.

isDataPresent()

bool dftfe::AtomCenteredSphericalFunctionBase::isDataPresent

(

)

const

Checks if the data is present.

Returns

True if function is present, false if not.

Member Data Documentation

d_cutOff

double dftfe::AtomCenteredSphericalFunctionBase::d_cutOff

protected

d_DataPresent

bool dftfe::AtomCenteredSphericalFunctionBase::d_DataPresent

protected

d_lQuantumNumber

dftfe::uInt dftfe::AtomCenteredSphericalFunctionBase::d_lQuantumNumber

protected

---

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

• workspace/include/AtomCenteredSphericalFunctionBase.h