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 SphericalHarmonicFunctions &sphericalHarmonicFunc, 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 ()
std::vector< double >	getValue (const std::vector< utils::Point > &point, const utils::Point &origin) override
std::vector< double >	getGradientValue (const std::vector< utils::Point > &point, const utils::Point &origin) override
std::vector< double >	getHessianValue (const std::vector< utils::Point > &point, const utils::Point &origin) override
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< double >	getRadialValue (const std::vector< double > &r) override
std::vector< double >	getAngularValue (const std::vector< double > &r, const std::vector< double > &theta, const std::vector< double > &phi) override
std::vector< double >	getRadialDerivative (const std::vector< double > &r) override
std::vector< std::vector< double > >	getAngularDerivative (const std::vector< double > &r, const std::vector< double > &theta, const std::vector< double > &phi) 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 std::vector< double >	getValue (const std::vector< utils::Point > &point, const utils::Point &origin)=0
virtual std::vector< double >	getGradientValue (const std::vector< utils::Point > &point, const utils::Point &origin)=0
virtual std::vector< double >	getHessianValue (const std::vector< utils::Point > &point, const utils::Point &origin)=0
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< double >	getRadialValue (const std::vector< double > &r)=0
virtual std::vector< double >	getAngularValue (const std::vector< double > &r, const std::vector< double > &theta, const std::vector< double > &phi)=0
virtual std::vector< double >	getRadialDerivative (const std::vector< double > &r)=0
virtual std::vector< std::vector< double > >	getAngularDerivative (const std::vector< double > &r, const std::vector< double > &theta, const std::vector< double > &phi)=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
const SphericalHarmonicFunctions &	d_sphericalHarmonicFunc

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 SphericalHarmonicFunctions &	sphericalHarmonicFunc,
		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

getAngularDerivative()

std::vector< std::vector< double > > dftefe::atoms::SphericalDataNumerical::getAngularDerivative ( const std::vector< double > &  r, const std::vector< double > &  theta, const std::vector< double > &  phi  )

overridevirtual

Implements dftefe::atoms::SphericalData.

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getAngularValue()

std::vector< double > dftefe::atoms::SphericalDataNumerical::getAngularValue ( const std::vector< double > &  r, const std::vector< double > &  theta, const std::vector< double > &  phi  )

overridevirtual

Implements dftefe::atoms::SphericalData.

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getCutoff()

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

overridevirtual

Implements dftefe::atoms::SphericalData.

getGradientValue() [1/2]

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

overridevirtual

Implements dftefe::atoms::SphericalData.

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getGradientValue() [2/2]

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() [1/2]

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

overridevirtual

Implements dftefe::atoms::SphericalData.

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getHessianValue() [2/2]

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.

getRadialDerivative()

std::vector< double > dftefe::atoms::SphericalDataNumerical::getRadialDerivative ( const std::vector< double > &  r )

overridevirtual

Implements dftefe::atoms::SphericalData.

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getRadialValue()

std::vector< double > dftefe::atoms::SphericalDataNumerical::getRadialValue ( const std::vector< double > &  r )

overridevirtual

Implements dftefe::atoms::SphericalData.

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getSmoothness()

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

overridevirtual

Implements dftefe::atoms::SphericalData.

getValue() [1/2]

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

overridevirtual

Implements dftefe::atoms::SphericalData.

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getValue() [2/2]

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_sphericalHarmonicFunc

const SphericalHarmonicFunctions& dftefe::atoms::SphericalDataNumerical::d_sphericalHarmonicFunc

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