#include <KineticFE.h>

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

Collaboration diagram for dftefe::ksdft::KineticFE< 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< ValueTypeBasisData, memorySpace >

Public Member Functions
	KineticFE (std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBasisDataStorage, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const size_type maxCellBlock, const size_type waveFuncBatchSize)
	Constructor. More...

	~KineticFE ()=default

void	reinit (std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBasisDataStorage)

void	getLocal (Storage &cellWiseStorage) const override

void	evalEnergy (const std::vector< RealType > &occupation, const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > &feBMPsi, const linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > &waveFunc)

RealType	getEnergy () const override

void	applyNonLocal (linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > &X, linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > &Y, bool updateGhostX, bool updateGhostY) const override

bool	hasLocalComponent () const override

bool	hasNonLocalComponent () const override

Public Member Functions inherited from dftefe::ksdft::Hamiltonian< ValueTypeBasisData, memorySpace >
virtual	~Hamiltonian ()=default

virtual void	getLocal (utils::MemoryStorage< ValueTypeBasisData, memorySpace > &cellWiseStorage) const=0

virtual void	applyNonLocal (linearAlgebra::MultiVector< ValueTypeBasisData, memorySpace > &X, linearAlgebra::MultiVector< ValueTypeBasisData, memorySpace > &Y, bool updateGhostX, bool updateGhostY) const=0

virtual bool	hasLocalComponent () const=0

virtual bool	hasNonLocalComponent () const=0

Public Member Functions inherited from dftefe::ksdft::Energy< linearAlgebra::blasLapack::real_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff > > >
virtual	~Energy ()=default

virtual linearAlgebra::blasLapack::real_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff > >	getEnergy () const=0

Private Attributes
std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	d_feBasisDataStorage

std::shared_ptr< basis::FEBasisOperations< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > >	d_feBasisOp

RealType	d_energy

const size_type	d_maxCellBlock

const size_type	d_waveFuncBatchSize

std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	d_linAlgOpContext

std::shared_ptr< Storage >	d_cellWiseStorageKineticEnergy

std::shared_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > >	d_psiBatchSmall

std::shared_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > >	d_psiBatch

std::shared_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > >	d_YBatch

std::shared_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > >	d_YBatchSmall

std::shared_ptr< const utils::mpi::MPIPatternP2P< memorySpace > >	d_mpiPatternP2P

std::shared_ptr< electrostatics::LaplaceOperatorContextFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim > >	d_laplaceOp

Member Typedef Documentation

◆ RealType

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

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

◆ ValueType

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

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

Constructor & Destructor Documentation

◆ KineticFE()

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

dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::KineticFE	(	std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBasisDataStorage,
		std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	linAlgOpContext,
		const size_type	maxCellBlock,
		const size_type	waveFuncBatchSize
	)

Constructor.

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◆ ~KineticFE()

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

dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::~KineticFE ( )

default

Member Function Documentation

◆ applyNonLocal()

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

void dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::applyNonLocal	(	linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > &	X,
		linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > &	Y,
		bool	updateGhostX,
		bool	updateGhostY
	)		const

override

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◆ evalEnergy()

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

void dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::evalEnergy	(	const std::vector< RealType > &	occupation,
		const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > &	feBMPsi,
		const linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > &	waveFunc
	)

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◆ getEnergy()

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

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

overridevirtual

Implements dftefe::ksdft::Hamiltonian< ValueTypeBasisData, memorySpace >.

◆ hasLocalComponent()

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

bool dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::hasLocalComponent

overridevirtual

Implements dftefe::ksdft::Hamiltonian< ValueTypeBasisData, memorySpace >.

◆ hasNonLocalComponent()

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

bool dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::hasNonLocalComponent

overridevirtual

Implements dftefe::ksdft::Hamiltonian< ValueTypeBasisData, memorySpace >.

◆ reinit()

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

void dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::reinit ( std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBasisDataStorage )

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Member Data Documentation

◆ d_cellWiseStorageKineticEnergy

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

std::shared_ptr<Storage> dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_cellWiseStorageKineticEnergy

private

◆ d_energy

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

RealType dftefe::ksdft::KineticFE< 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::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_feBasisDataStorage

private

◆ d_feBasisOp

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

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

private

◆ d_laplaceOp

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

std::shared_ptr< electrostatics::LaplaceOperatorContextFE<ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim> > dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_laplaceOp

private

◆ d_linAlgOpContext

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

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

private

◆ d_maxCellBlock

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

const size_type dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_maxCellBlock

private

◆ d_mpiPatternP2P

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

std::shared_ptr<const utils::mpi::MPIPatternP2P<memorySpace> > dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_mpiPatternP2P

private

◆ d_psiBatch

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

std::shared_ptr<linearAlgebra::MultiVector<ValueType, memorySpace> > dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_psiBatch

private

◆ d_psiBatchSmall

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

std::shared_ptr<linearAlgebra::MultiVector<ValueType, memorySpace> > dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_psiBatchSmall

private

◆ d_waveFuncBatchSize

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

const size_type dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_waveFuncBatchSize

private

◆ d_YBatch

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

std::shared_ptr<linearAlgebra::MultiVector<ValueType, memorySpace> > dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_YBatch

private

◆ d_YBatchSmall

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

std::shared_ptr<linearAlgebra::MultiVector<ValueType, memorySpace> > dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_YBatchSmall

private

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

src/ksdft/KineticFE.h
src/ksdft/KineticFE.t.cpp

Public Types

Public Member Functions

Private Attributes

Member Typedef Documentation

◆ RealType

◆ Storage

◆ ValueType

Constructor & Destructor Documentation

◆ KineticFE()

◆ ~KineticFE()

Member Function Documentation

◆ applyNonLocal()

◆ evalEnergy()

◆ getEnergy()

◆ getLocal()

◆ hasLocalComponent()

◆ hasNonLocalComponent()

◆ reinit()

Member Data Documentation

◆ d_cellWiseStorageKineticEnergy

◆ d_energy

◆ d_feBasisDataStorage

◆ d_feBasisOp

◆ d_laplaceOp

◆ d_linAlgOpContext

◆ d_maxCellBlock

◆ d_mpiPatternP2P

◆ d_psiBatch

◆ d_psiBatchSmall

◆ d_waveFuncBatchSize

◆ d_YBatch

◆ d_YBatchSmall