dftefe::atoms::SphericalDataNumerical Class Reference

#include <SphericalDataNumerical.h>

Inheritance diagram for dftefe::atoms::SphericalDataNumerical:

Collaboration diagram for dftefe::atoms::SphericalDataNumerical:

Public Member Functions
	SphericalDataNumerical (const std::vector< int > qNumbers, const std::vector< double > radialPoints, const std::vector< double > radialValues, const double cutoff, const double smoothness, const double polarAngleTolerance=SphericalDataDefaults::POL_ANG_TOL, const double cutoffTolerance=SphericalDataDefaults::CUTOFF_TOL, const double radiusTolerance=SphericalDataDefaults::RADIUS_TOL, const size_type dim=SphericalDataDefaults::DEFAULT_DIM)
	~SphericalDataNumerical ()=default
void	initSpline ()
double	getValue (const utils::Point &point, const utils::Point &origin) override
std::vector< double >	getGradientValue (const utils::Point &point, const utils::Point &origin) override
std::vector< double >	getHessianValue (const utils::Point &point, const utils::Point &origin) override
std::vector< int >	getQNumbers () const override
double	getCutoff () const override
double	getSmoothness () const override
Public Member Functions inherited from dftefe::atoms::SphericalData
	~SphericalData ()=default
virtual double	getValue (const utils::Point &point, const utils::Point &origin)=0
virtual std::vector< double >	getGradientValue (const utils::Point &point, const utils::Point &origin)=0
virtual std::vector< double >	getHessianValue (const utils::Point &point, const utils::Point &origin)=0
virtual std::vector< int >	getQNumbers () const =0
virtual double	getCutoff () const =0
virtual double	getSmoothness () const =0

Private Attributes
std::vector< int >	d_qNumbers
std::vector< double >	d_radialPoints
std::vector< double >	d_radialValues
double	d_cutoff
double	d_smoothness
std::shared_ptr< const utils::Spline >	d_spline
double	d_polarAngleTolerance
double	d_cutoffTolerance
double	d_radiusTolerance
size_type	d_dim

Constructor & Destructor Documentation

SphericalDataNumerical()

dftefe::atoms::SphericalDataNumerical::SphericalDataNumerical	(	const std::vector< int >	qNumbers,
		const std::vector< double >	radialPoints,
		const std::vector< double >	radialValues,
		const double	cutoff,
		const double	smoothness,
		const double	polarAngleTolerance = SphericalDataDefaults::POL_ANG_TOL,
		const double	cutoffTolerance = SphericalDataDefaults::CUTOFF_TOL,
		const double	radiusTolerance = SphericalDataDefaults::RADIUS_TOL,
		const size_type	dim = SphericalDataDefaults::DEFAULT_DIM
	)

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~SphericalDataNumerical()

dftefe::atoms::SphericalDataNumerical::~SphericalDataNumerical ( )

default

Member Function Documentation

getCutoff()

double dftefe::atoms::SphericalDataNumerical::getCutoff ( ) const

overridevirtual

Implements dftefe::atoms::SphericalData.

getGradientValue()

std::vector< double > dftefe::atoms::SphericalDataNumerical::getGradientValue ( const utils::Point &  point, const utils::Point &  origin  )

overridevirtual

Implements dftefe::atoms::SphericalData.

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getHessianValue()

std::vector< double > dftefe::atoms::SphericalDataNumerical::getHessianValue ( const utils::Point &  point, const utils::Point &  origin  )

overridevirtual

Implements dftefe::atoms::SphericalData.

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getQNumbers()

std::vector< int > dftefe::atoms::SphericalDataNumerical::getQNumbers ( ) const

overridevirtual

Implements dftefe::atoms::SphericalData.

getSmoothness()

double dftefe::atoms::SphericalDataNumerical::getSmoothness ( ) const

overridevirtual

Implements dftefe::atoms::SphericalData.

getValue()

double dftefe::atoms::SphericalDataNumerical::getValue ( const utils::Point &  point, const utils::Point &  origin  )

overridevirtual

Implements dftefe::atoms::SphericalData.

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initSpline()

void dftefe::atoms::SphericalDataNumerical::initSpline

(

)

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Member Data Documentation

d_cutoff

double dftefe::atoms::SphericalDataNumerical::d_cutoff

private

d_cutoffTolerance

double dftefe::atoms::SphericalDataNumerical::d_cutoffTolerance

private

d_dim

size_type dftefe::atoms::SphericalDataNumerical::d_dim

private

d_polarAngleTolerance

double dftefe::atoms::SphericalDataNumerical::d_polarAngleTolerance

private

d_qNumbers

std::vector<int> dftefe::atoms::SphericalDataNumerical::d_qNumbers

private

d_radialPoints

std::vector<double> dftefe::atoms::SphericalDataNumerical::d_radialPoints

private

d_radialValues

std::vector<double> dftefe::atoms::SphericalDataNumerical::d_radialValues

private

d_radiusTolerance

double dftefe::atoms::SphericalDataNumerical::d_radiusTolerance

private

d_smoothness

double dftefe::atoms::SphericalDataNumerical::d_smoothness

private

d_spline

std::shared_ptr<const utils::Spline> dftefe::atoms::SphericalDataNumerical::d_spline

private

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

• src/atoms/SphericalDataNumerical.h
• src/atoms/SphericalDataNumerical.cpp