Inheritance diagram for dftfe::AtomCenteredSphericalFunctionSpline:

Public Member Functions
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.

Protected Attributes
double	d_rMin

alglib::spline1dinterpolant	d_radialSplineObject

Protected Attributes inherited from dftfe::AtomCenteredSphericalFunctionBase
double	d_cutOff

unsigned int	d_lQuantumNumber

bool	d_DataPresent

Member Function Documentation

◆ getDerivativeValue()

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

double dftfe::AtomCenteredSphericalFunctionSpline::getRadialValue ( double r ) const

overridevirtual

Computes the Radial Value of the Function at distance r.

Parameters

[in] r radial distance

double dftfe::AtomCenteredSphericalFunctionSpline::getrMinVal ( ) const

alglib::spline1dinterpolant dftfe::AtomCenteredSphericalFunctionSpline::d_radialSplineObject

protected

double dftfe::AtomCenteredSphericalFunctionSpline::d_rMin

protected

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