dftefe::atoms::SphericalDataAnalytical Class Reference

#include <SphericalDataAnalytical.h>

Inheritance diagram for dftefe::atoms::SphericalDataAnalytical:

Collaboration diagram for dftefe::atoms::SphericalDataAnalytical:

Public Member Functions
	SphericalDataAnalytical (const std::vector< int > qNumbers, const utils::ScalarSpatialFunctionReal &function, const double cutoff, const double smoothness, const SphericalHarmonicFunctions &sphericalHarmonicFunc, const double polarAngleTolerance=SphericalDataDefaults::POL_ANG_TOL, const size_type dim=SphericalDataDefaults::DEFAULT_DIM)
	~SphericalDataAnalytical ()=default
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
double	d_polarAngleTolerance
double	d_cutoffTolerance
double	d_radiusTolerance
size_type	d_dim
double	d_cutoff
double	d_smoothness
const SphericalHarmonicFunctions &	d_sphericalHarmonicFunc
const utils::ScalarSpatialFunctionReal &	d_func

Constructor & Destructor Documentation

SphericalDataAnalytical()

dftefe::atoms::SphericalDataAnalytical::SphericalDataAnalytical	(	const std::vector< int >	qNumbers,
		const utils::ScalarSpatialFunctionReal &	function,
		const double	cutoff,
		const double	smoothness,
		const SphericalHarmonicFunctions &	sphericalHarmonicFunc,
		const double	polarAngleTolerance = SphericalDataDefaults::POL_ANG_TOL,
		const size_type	dim = SphericalDataDefaults::DEFAULT_DIM
	)

~SphericalDataAnalytical()

dftefe::atoms::SphericalDataAnalytical::~SphericalDataAnalytical ( )

default

Member Function Documentation

getAngularDerivative()

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

overridevirtual

Implements dftefe::atoms::SphericalData.

Here is the call graph for this function:

getAngularValue()

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

overridevirtual

Implements dftefe::atoms::SphericalData.

Here is the call graph for this function:

getCutoff()

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

overridevirtual

Implements dftefe::atoms::SphericalData.

getGradientValue() [1/2]

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

overridevirtual

Implements dftefe::atoms::SphericalData.

Here is the call graph for this function:

getGradientValue() [2/2]

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

overridevirtual

Implements dftefe::atoms::SphericalData.

Here is the call graph for this function:

getHessianValue() [1/2]

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

overridevirtual

Implements dftefe::atoms::SphericalData.

Here is the call graph for this function:

getHessianValue() [2/2]

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

overridevirtual

Implements dftefe::atoms::SphericalData.

Here is the call graph for this function:

getQNumbers()

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

overridevirtual

Implements dftefe::atoms::SphericalData.

getRadialDerivative()

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

overridevirtual

Implements dftefe::atoms::SphericalData.

Here is the call graph for this function:

getRadialValue()

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

overridevirtual

Implements dftefe::atoms::SphericalData.

Here is the call graph for this function:

getSmoothness()

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

overridevirtual

Implements dftefe::atoms::SphericalData.

getValue() [1/2]

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

overridevirtual

Implements dftefe::atoms::SphericalData.

Here is the call graph for this function:

getValue() [2/2]

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

overridevirtual

Implements dftefe::atoms::SphericalData.

Here is the call graph for this function:

Member Data Documentation

d_cutoff

double dftefe::atoms::SphericalDataAnalytical::d_cutoff

private

d_cutoffTolerance

double dftefe::atoms::SphericalDataAnalytical::d_cutoffTolerance

private

d_dim

size_type dftefe::atoms::SphericalDataAnalytical::d_dim

private

d_func

const utils::ScalarSpatialFunctionReal& dftefe::atoms::SphericalDataAnalytical::d_func

private

d_polarAngleTolerance

double dftefe::atoms::SphericalDataAnalytical::d_polarAngleTolerance

private

d_qNumbers

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

private

d_radiusTolerance

double dftefe::atoms::SphericalDataAnalytical::d_radiusTolerance

private

d_smoothness

double dftefe::atoms::SphericalDataAnalytical::d_smoothness

private

d_sphericalHarmonicFunc

const SphericalHarmonicFunctions& dftefe::atoms::SphericalDataAnalytical::d_sphericalHarmonicFunc

private

---

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

• src/atoms/SphericalDataAnalytical.h
• src/atoms/SphericalDataAnalytical.cpp