dftefe::atoms::AtomSevereFunction< memorySpace > Class Template Reference

#include <AtomSevereFunction.h>

Inheritance diagram for dftefe::atoms::AtomSevereFunction< memorySpace >:

Collaboration diagram for dftefe::atoms::AtomSevereFunction< memorySpace >:

Public Member Functions
template<typename FuncType >
	AtomSevereFunction (std::shared_ptr< const AtomSphericalDataContainer > atomSphericalDataContainer, const std::vector< std::string > &atomSymbol, const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, double smearedChargeRadius, FuncType type, double constant=1.0, linearAlgebra::LinAlgOpContext< memorySpace > *linAlgOpContext=nullptr)
double	operator() (const utils::Point &point) const override
std::vector< double >	operator() (const std::vector< utils::Point > &points) const override
Public Member Functions inherited from dftefe::atoms::AtomSuperpositionFunction< memorySpace >
	AtomSuperpositionFunction (std::shared_ptr< const AtomSphericalDataContainer > atomSphericalDataContainer, const std::vector< std::string > &atomSymbol, const std::vector< utils::Point > &atomCoordinates, const std::string fieldName, linearAlgebra::LinAlgOpContext< memorySpace > *linAlgOpContext=nullptr)
void	evaluate (const size_type numPoints, const AtomSuperpositionFuncType atomSupType, const double *t, double *q, const double constant=1.0, const std::vector< double > &atomWeights={}) const
void	evaluateHost (const size_type numPoints, const AtomSuperpositionFuncType atomSupType, const double *t, double *q, const double constant=1.0, const std::vector< double > &atomWeights={}) const
Public Member Functions inherited from dftefe::utils::ScalarSpatialFunction< Q >
virtual	~ScalarSpatialFunction ()=default
virtual Q	operator() (const utils::Point &point) const =0
virtual std::vector< Q >	operator() (const std::vector< utils::Point > &points) const =0
template<MemorySpace memorySpace>
void	eval (const size_type numPoints, const double *t, Q *q) const

Protected Member Functions
void	evalHost (size_type numPoints, const double *t, double *q) const override
Protected Member Functions inherited from dftefe::atoms::AtomSuperpositionFunction< memorySpace >
void	evalHost (size_type numPoints, const AtomSuperpositionFuncType atomSupType, const double constant, const double *t, double *q, const std::vector< double > &atomWeights={}) const
Protected Member Functions inherited from dftefe::utils::ScalarSpatialFunction< Q >
virtual void	evalHost (size_type numPoints, const double *t, Q *q) const

Private Attributes
AtomSuperpositionFuncType	d_atomSupType
double	d_constant
bool	d_isComposite
AtomSevereFuncType::Atomic	d_atomicType
std::shared_ptr< utils::ScalarSpatialFunctionReal >	d_b
std::shared_ptr< utils::ScalarSpatialFunctionReal >	d_vext
std::shared_ptr< utils::ScalarSpatialFunctionReal >	d_rho

Additional Inherited Members
Protected Attributes inherited from dftefe::atoms::AtomSuperpositionFunction< memorySpace >
const std::shared_ptr< const AtomSphericalDataContainer >	d_atomSphericalDataContainer
const std::vector< std::string >	d_atomSymbolVec
std::vector< utils::Point >	d_atomCoordinatesVec
const std::string	d_fieldName
size_type	d_numAtoms
size_type	d_dim
std::vector< std::shared_ptr< SphericalData > >	d_sphericalDataVecAll
std::vector< size_type >	d_enrichmentToAtomId
size_type	d_numEnrichmentFuncTotal
linearAlgebra::LinAlgOpContext< memorySpace > *	d_linAlgOpContext
utils::MemoryStorage< double, memorySpace >	d_originsFlat

Constructor & Destructor Documentation

AtomSevereFunction()

template<utils::MemorySpace memorySpace>

template<typename FuncType >

dftefe::atoms::AtomSevereFunction< memorySpace >::AtomSevereFunction	(	std::shared_ptr< const AtomSphericalDataContainer >	atomSphericalDataContainer,
		const std::vector< std::string > &	atomSymbol,
		const std::vector< utils::Point > &	atomCoordinates,
		const std::vector< double > &	atomCharges,
		double	smearedChargeRadius,
		FuncType	type,
		double	constant = 1.0,
		linearAlgebra::LinAlgOpContext< memorySpace > *	linAlgOpContext = nullptr
	)

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Member Function Documentation

evalHost()

template<utils::MemorySpace memorySpace>

void dftefe::atoms::AtomSevereFunction< memorySpace >::evalHost ( size_type  numPoints, const double *  t, double *  q  ) const

overrideprotected

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operator()() [1/2]

template<utils::MemorySpace memorySpace>

std::vector< double > dftefe::atoms::AtomSevereFunction< memorySpace >::operator() ( const std::vector< utils::Point > &  points ) const

override

operator()() [2/2]

template<utils::MemorySpace memorySpace>

double dftefe::atoms::AtomSevereFunction< memorySpace >::operator() ( const utils::Point &  point ) const

overridevirtual

Implements dftefe::utils::ScalarSpatialFunction< Q >.

Member Data Documentation

d_atomicType

template<utils::MemorySpace memorySpace>

AtomSevereFuncType::Atomic dftefe::atoms::AtomSevereFunction< memorySpace >::d_atomicType

private

d_atomSupType

template<utils::MemorySpace memorySpace>

AtomSuperpositionFuncType dftefe::atoms::AtomSevereFunction< memorySpace >::d_atomSupType

private

d_b

template<utils::MemorySpace memorySpace>

std::shared_ptr<utils::ScalarSpatialFunctionReal> dftefe::atoms::AtomSevereFunction< memorySpace >::d_b

private

d_constant

template<utils::MemorySpace memorySpace>

double dftefe::atoms::AtomSevereFunction< memorySpace >::d_constant

private

d_isComposite

template<utils::MemorySpace memorySpace>

bool dftefe::atoms::AtomSevereFunction< memorySpace >::d_isComposite

private

d_rho

template<utils::MemorySpace memorySpace>

std::shared_ptr<utils::ScalarSpatialFunctionReal> dftefe::atoms::AtomSevereFunction< memorySpace >::d_rho

private

d_vext

template<utils::MemorySpace memorySpace>

std::shared_ptr<utils::ScalarSpatialFunctionReal> dftefe::atoms::AtomSevereFunction< memorySpace >::d_vext

private

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

• src/atoms/AtomSevereFunction.h
• src/atoms/AtomSevereFunction.t.cpp