Inheritance diagram for dftfe::AtomCenteredSphericalFunctionLocalPotentialSpline:

Public Member Functions
	AtomCenteredSphericalFunctionLocalPotentialSpline (std::string filename, double atomAttribute, double truncationTol=1E-10, double maxAllowedTail=8.0001)
	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
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.

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

unsigned int	d_lQuantumNumber

bool	d_DataPresent

Constructor & Destructor Documentation

◆ AtomCenteredSphericalFunctionLocalPotentialSpline()

dftfe::AtomCenteredSphericalFunctionLocalPotentialSpline::AtomCenteredSphericalFunctionLocalPotentialSpline	(	std::string	filename,
		double	atomAttribute,
		double	truncationTol = 1E-10,
		double	maxAllowedTail = 8.0001 )

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]	atomAttribute	the atomic number
[in]	truncationTol	the minimum function value afterwhich the function is truncated.
[in]	maxAllowedTail	Maximum distance before the function is evaluated as Z/r

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