A class which provides access to spherical atom-centered enrichment functions, with the radial part given numerically on a grid. This specifically assumes the dimensionality of the problem to be 3. Thus, an enrichment function \( N^{\boldsymbol{\textbf{R}}}(\boldsymbol{\textbf{r}})\), centered on a point \(\boldsymbol{\textbf{R}}\) can be written as. More...

#include <EnrichmentManagerAtomSphericalNumerical.h>

Public Member Functions
	EnrichmentManagerAtomSphericalNumerical (const std::vector< std::string > > &atomSymbols, const std::vector< utils::Point > &atomCoordinates, const AtomsData &atomsData)
	Constructor. More...

	~EnrichmentManagerAtomSphericalNumerical ()=default
	Destructor. More...

virtual int	nFunctions () const =0
	Get number of enrichement functions. More...

virtual ValueTypeBasisData	getValue (const size_type functionId, const utils::Point &point) const =0
	Get the value of an enrichment function at a point. More...

virtual ValueTypeBasisData	getValue (const size_type functionId, const std::vector< double > &point) const =0
	Get the value of an enrichment function at a point. More...

virtual std::vector< ValueTypeBasisData >	getValues (const int functionId, const std::vector< utils::Point > &points) const =0
	Get the value of an enriched function for a set of points. More...

virtual std::vector< ValueTypeBasisData >	getValues (const int functionId, const std::vector< std::vector< double > > &points) const =0
	Get the value of an enriched function for a set of points. More...

virtual std::vector< ValueTypeBasisData >	getDerivativeValue (const size_type functionId, const utils::Point &point, const size_type derivativeOrder) const =0
	Get the derivative of an enrichment function at a point. More...

virtual ValueTypeBasisData	getDerivativeValue (const size_type functionId, const std::vector< double > &point, const size_type derivativeOrder) const =0
	Get the derivative of an enrichment function at a point. More...

virtual std::vector< std::vector< ValueTypeBasisData > >	getDerivativeValues (const int functionId, const std::vector< utils::Point > &points, const size_type derivativeOrder) const =0
	Get the derivative of an enriched function for a set of points. More...

virtual std::vector< std::vector< ValueTypeBasisData > >	getDerivativeValues (const int functionId, const std::vector< std::vector< double > > &points, const size_type derivativeOrder) const =0
	Get the derivative of an enriched function for a set of points. More...

Detailed Description

template<typename ValueTypeBasisData, size_type dim>
class dftefe::basis::EnrichmentFunctionManagerAtomCenteredNumerical< ValueTypeBasisData, dim >

A class which provides access to spherical atom-centered enrichment functions, with the radial part given numerically on a grid. This specifically assumes the dimensionality of the problem to be 3. Thus, an enrichment function \( N^{\boldsymbol{\textbf{R}}}(\boldsymbol{\textbf{r}})\), centered on a point \(\boldsymbol{\textbf{R}}\) can be written as.

\begin{equation*} N^{\boldsymbol{\textbf{r}}}(\boldsymbol{\textbf{r}}) = f(r) Y_{lm}(\theta,\phi) \end{equation*}

where \(r\) is the distance of \(\boldsymbol{\textbf{r}}\) from \(\boldsymbol{\textbf{R}}\); \(f(r)\) is the numerical radial part which is provided on a 1D grid. \(Y_{lm}(\theta,\phi)\) is a spherical harmonic of degree \(l\) and order \(m\), and \(\theta\) and \(\phi\) are the azimuthal and polar angles for the point \(\boldsymbol{\textbf{r}}\) with the origin at \(\boldsymbol{\textbf{R}}\). See https://en.wikipedia.org/wiki/Spherical_harmonics for more details on spherical harmonics.

Template Parameters

ValueTypeBasisData	the primitive data for the enrichment function (e.g., double, float, complex<double>, complex<float>, etc.).
dim	dimension of the enrichment (e.g., 1D, 2D, 3D,...).

Constructor & Destructor Documentation

◆ ~EnrichmentManagerAtomSphericalNumerical()

template<typename ValueTypeBasisData , size_type dim>

dftefe::basis::EnrichmentFunctionManagerAtomCenteredNumerical< ValueTypeBasisData, dim >::~EnrichmentManagerAtomSphericalNumerical ( )

default

Destructor.

Member Function Documentation

◆ EnrichmentManagerAtomSphericalNumerical()

template<typename ValueTypeBasisData , size_type dim>

dftefe::basis::EnrichmentFunctionManagerAtomCenteredNumerical< ValueTypeBasisData, dim >::EnrichmentManagerAtomSphericalNumerical	(	const std::vector< std::string >	,
		&	atomSymbols,
		const std::vector< utils::Point > &	atomCoordinates,
		const AtomsData &	atomsData
	)

Constructor.

Parameters

[in]	atomSymbols	vector containing the symbols of all the atoms in the system
[in]	atomCoordinates	vector containing the coordinates of all the atoms in the system
[in]	atomsData	AtomsData object containing the radial and angular data for the atomic species in the system

◆ getDerivativeValue() [1/2]

template<typename ValueTypeBasisData , size_type dim>

virtual ValueTypeBasisData dftefe::basis::EnrichmentFunctionManagerAtomCenteredNumerical< ValueTypeBasisData, dim >::getDerivativeValue	(	const size_type	functionId,
		const std::vector< double > &	point,
		const size_type	derivativeOrder
	)		const

pure virtual

Get the derivative of an enrichment function at a point.

Parameters

[in]	functionId	index of the enrichment function
[in]	point	coordinate of the point
[in]	derivativeOrder	order of derivative

Returns: vector containing the derivative of the enrichment function at the point. The i-th value in the vector denotes the derivative with respect to the i-th coordinate of the point.

◆ getDerivativeValue() [2/2]

template<typename ValueTypeBasisData , size_type dim>

virtual std::vector< ValueTypeBasisData > dftefe::basis::EnrichmentFunctionManagerAtomCenteredNumerical< ValueTypeBasisData, dim >::getDerivativeValue	(	const size_type	functionId,
		const utils::Point &	point,
		const size_type	derivativeOrder
	)		const

pure virtual

Get the derivative of an enrichment function at a point.

Parameters

[in]	functionId	index of the enrichment function
[in]	point	coordinate of the point
[in]	derivativeOrder	order of derivative

Returns: vector containing the derivative of the enrichment function at the point. The i-th value in the value denotes the derivative with respect to the i-th coordinate of the point.

◆ getDerivativeValues() [1/2]

template<typename ValueTypeBasisData , size_type dim>

virtual std::vector< std::vector< ValueTypeBasisData > > dftefe::basis::EnrichmentFunctionManagerAtomCenteredNumerical< ValueTypeBasisData, dim >::getDerivativeValues	(	const int	functionId,
		const std::vector< std::vector< double > > &	points,
		const size_type	derivativeOrder
	)		const

pure virtual

Get the derivative of an enriched function for a set of points.

Parameters

[in]	functionId	index of the enrichment function
[in]	points	vector of Point containing the coordinates of all the input points
[in]	derivativeOrder	order of derivative

Returns: 2D vector containing the derivative of the enrichment function at all the input points. The (i,j)-th value in the 2D vector denotes the derivative with respect to the j-th coordinate of the i-th point.

◆ getDerivativeValues() [2/2]

template<typename ValueTypeBasisData , size_type dim>

virtual std::vector< std::vector< ValueTypeBasisData > > dftefe::basis::EnrichmentFunctionManagerAtomCenteredNumerical< ValueTypeBasisData, dim >::getDerivativeValues	(	const int	functionId,
		const std::vector< utils::Point > &	points,
		const size_type	derivativeOrder
	)		const

pure virtual

Get the derivative of an enriched function for a set of points.

Parameters

[in]	functionId	index of the enrichment function
[in]	points	vector of Point containing the coordinates of all the input points
[in]	derivativeOrder	order of derivative

Returns: 2D vector containing the derivative of the enrichment function at all the input points. The (i,j)-th value in the 2D vector denotes the derivative with respect to the j-th coordinate of the i-th point.

◆ getValue() [1/2]

template<typename ValueTypeBasisData , size_type dim>

virtual ValueTypeBasisData dftefe::basis::EnrichmentFunctionManagerAtomCenteredNumerical< ValueTypeBasisData, dim >::getValue	(	const size_type	functionId,
		const std::vector< double > &	point
	)		const

pure virtual

Get the value of an enrichment function at a point.

Parameters

[in]	functionId	index of the enrichment function
[in]	point	coordinate of the point

Returns: value of the enrichment function at the point

◆ getValue() [2/2]

template<typename ValueTypeBasisData , size_type dim>

virtual ValueTypeBasisData dftefe::basis::EnrichmentFunctionManagerAtomCenteredNumerical< ValueTypeBasisData, dim >::getValue	(	const size_type	functionId,
		const utils::Point &	point
	)		const

pure virtual

Get the value of an enrichment function at a point.

Parameters

[in]	functionId	index of the enrichment function
[in]	point	coordinate of the point

Returns: value of the enrichment function at the point

◆ getValues() [1/2]

template<typename ValueTypeBasisData , size_type dim>

virtual std::vector< ValueTypeBasisData > dftefe::basis::EnrichmentFunctionManagerAtomCenteredNumerical< ValueTypeBasisData, dim >::getValues	(	const int	functionId,
		const std::vector< std::vector< double > > &	points
	)		const

pure virtual

Get the value of an enriched function for a set of points.

Parameters

[in]	functionId	index of the enrichment function
[in]	points	2D vector containing the coordinates of all the input points. The expected format is such that points[i][j] should correspond to the j-th coordinate of the i-th point.

Returns: values of the enrichment function on all the input points

◆ getValues() [2/2]

template<typename ValueTypeBasisData , size_type dim>

virtual std::vector< ValueTypeBasisData > dftefe::basis::EnrichmentFunctionManagerAtomCenteredNumerical< ValueTypeBasisData, dim >::getValues	(	const int	functionId,
		const std::vector< utils::Point > &	points
	)		const

pure virtual

Get the value of an enriched function for a set of points.

Parameters

[in]	functionId	index of the enrichment function
[in]	points	vector of Point containing the coordinates of all the input points

Returns: values of the enrichment function on all the input points

◆ nFunctions()

template<typename ValueTypeBasisData , size_type dim>

virtual int dftefe::basis::EnrichmentFunctionManagerAtomCenteredNumerical< ValueTypeBasisData, dim >::nFunctions ( ) const

pure virtual

Get number of enrichement functions.

Returns: Number of enrichment functions.

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

src/basis/EnrichmentManagerAtomSphericalNumerical.h

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ ~EnrichmentManagerAtomSphericalNumerical()

Member Function Documentation

◆ EnrichmentManagerAtomSphericalNumerical()

◆ getDerivativeValue() [1/2]

◆ getDerivativeValue() [2/2]

◆ getDerivativeValues() [1/2]

◆ getDerivativeValues() [2/2]

◆ getValue() [1/2]

◆ getValue() [2/2]

◆ getValues() [1/2]

◆ getValues() [2/2]

◆ nFunctions()