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

#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 ()
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
quadrature::QuadratureValuesContainer< ValueType, memorySpace > *	d_gradPsi
Storage	d_cellWiseStorageKineticEnergy
std::shared_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > >	d_psiBatchSmall
std::shared_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > >	d_psiBatch
std::shared_ptr< const utils::mpi::MPIPatternP2P< memorySpace > >	d_mpiPatternP2P

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.

Here is the call graph for this function:

~KineticFE()

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

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

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

Here is the call graph for this function:

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
	)

Here is the call graph for this function:

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

)

Here is the call graph for this function:

Here is the caller graph for this function:

Member Data Documentation

d_cellWiseStorageKineticEnergy

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

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_gradPsi

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

quadrature::QuadratureValuesContainer<ValueType, memorySpace>* dftefe::ksdft::KineticFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_gradPsi

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

---

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

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