dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim > Class Template Reference

#include <ExchangeCorrelationFE.h>

Inheritance diagram for dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >:

Collaboration diagram for dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >:

Public Types
using	ValueType = linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >
using	RealType = linearAlgebra::blasLapack::real_type< ValueType >
using	Storage = utils::MemoryStorage< ValueType, memorySpace >

Public Member Functions
	ExchangeCorrelationFE (const quadrature::QuadratureValuesContainer< RealType, memorySpace > &electronChargeDensity, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBasisDataStorage, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const size_type cellBlockSize)
	Constructor. More...
	~ExchangeCorrelationFE ()
void	reinitBasis (std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBasisDataStorage)
void	reinitField (const quadrature::QuadratureValuesContainer< RealType, memorySpace > &electronChargeDensity)
void	getLocal (Storage &cellWiseStorage) const override
void	evalEnergy (const utils::mpi::MPIComm &comm)
RealType	getEnergy () const override
Public Member Functions inherited from dftefe::ksdft::Hamiltonian< ValueTypeBasisData, memorySpace >
virtual void	getLocal (utils::MemoryStorage< ValueTypeBasisData, memorySpace > &cellWiseStorage) const=0
virtual linearAlgebra::blasLapack::real_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff > >	getEnergy () const=0

Private Attributes
std::shared_ptr< quadrature::QuadratureValuesContainer< RealType, memorySpace > >	d_xcPotentialQuad
const quadrature::QuadratureValuesContainer< RealType, memorySpace > *	d_electronChargeDensity
std::shared_ptr< const basis::FEBasisDofHandler< ValueTypeBasisCoeff, memorySpace, dim > >	d_feBasisDofHandler
std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	d_feBasisDataStorage
std::shared_ptr< const basis::FEBasisOperations< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > >	d_feBasisOp
RealType	d_energy
const size_type	d_cellBlockSize
std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	d_linAlgOpContext
xc_func_type *	d_funcX
xc_func_type *	d_funcC
utils::MemoryStorage< RealType, utils::MemorySpace::HOST > *	d_rho

Member Typedef Documentation

RealType

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::RealType = linearAlgebra::blasLapack::real_type<ValueType>

Storage

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::Storage = utils::MemoryStorage<ValueType, memorySpace>

ValueType

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::ValueType = linearAlgebra::blasLapack::scalar_type<ValueTypeBasisData, ValueTypeBasisCoeff>

Constructor & Destructor Documentation

ExchangeCorrelationFE()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::ExchangeCorrelationFE	(	const quadrature::QuadratureValuesContainer< RealType, memorySpace > &	electronChargeDensity,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBasisDataStorage,
		std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	linAlgOpContext,
		const size_type	cellBlockSize
	)

Constructor.

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~ExchangeCorrelationFE()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::~ExchangeCorrelationFE

Member Function Documentation

evalEnergy()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

void dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::evalEnergy

(

const utils::mpi::MPIComm &

comm

)

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getEnergy()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::RealType dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getEnergy

overridevirtual

Implements dftefe::ksdft::Energy< linearAlgebra::blasLapack::real_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff > > >.

getLocal()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

void dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getLocal ( Storage &  cellWiseStorage ) const

override

reinitBasis()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

void dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::reinitBasis

(

std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >

feBasisDataStorage

)

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reinitField()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

void dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::reinitField

(

const quadrature::QuadratureValuesContainer< RealType, memorySpace > &

electronChargeDensity

)

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Member Data Documentation

d_cellBlockSize

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

const size_type dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_cellBlockSize

private

d_electronChargeDensity

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

const quadrature::QuadratureValuesContainer<RealType, memorySpace>* dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_electronChargeDensity

private

d_energy

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

RealType dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_energy

private

d_feBasisDataStorage

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace> > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_feBasisDataStorage

private

d_feBasisDofHandler

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< const basis::FEBasisDofHandler<ValueTypeBasisCoeff, memorySpace, dim> > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_feBasisDofHandler

private

d_feBasisOp

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<const basis::FEBasisOperations<ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim> > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_feBasisOp

private

d_funcC

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

xc_func_type* dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_funcC

private

d_funcX

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

xc_func_type* dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_funcX

private

d_linAlgOpContext

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace> > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_linAlgOpContext

private

d_rho

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

utils::MemoryStorage<RealType, utils::MemorySpace::HOST>* dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_rho

private

d_xcPotentialQuad

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< quadrature::QuadratureValuesContainer<RealType, memorySpace> > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_xcPotentialQuad

private

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

• src/ksdft/ExchangeCorrelationFE.h
• src/ksdft/ExchangeCorrelationFE.t.cpp