Inheritance diagram for dftfe::AtomCenteredPseudoWavefunctionSpline:

Public Member Functions
	AtomCenteredPseudoWavefunctionSpline (std::string filename, dftfe::uInt l, double cutoff, double truncationTol=1E-10)
	Creates splines for radial-Local Potential from file by applying suitable BC on spline and determining the cutOff Radius.

Public Member Functions inherited from dftfe::AtomCenteredSphericalFunctionSpline
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
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.

Additional Inherited Members
Protected Attributes inherited from dftfe::AtomCenteredSphericalFunctionSpline
double	d_rMin

alglib::spline1dinterpolant	d_radialSplineObject

Protected Attributes inherited from dftfe::AtomCenteredSphericalFunctionBase
double	d_cutOff

dftfe::uInt	d_lQuantumNumber

bool	d_DataPresent

Constructor & Destructor Documentation

◆ AtomCenteredPseudoWavefunctionSpline()

dftfe::AtomCenteredPseudoWavefunctionSpline::AtomCenteredPseudoWavefunctionSpline	(	std::string	filename,
		dftfe::uInt	l,
		double	cutoff,
		double	truncationTol = 1E-10 )

Creates splines for radial-Local Potential from file by applying suitable BC on spline and determining the cutOff Radius.

Parameters

[in]	filename	the location of file containing the data
[in]	l	quantumNumber-l
[in]	cutoff	the distance beyond which the radial function is cut off. If it is set to less than 1e-3 then truncationTol is considered, otherwise cutoff takes precedence.
[in]	truncationTol	the minimum function value after which the function is truncated.

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