DFT-EFE: dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim > Class Template Reference

DFT-EFE

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#include <DensityCalculator.h>

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

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Public Types
using	ValueType = linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >

using	RealType = linearAlgebra::blasLapack::real_type< ValueType >

Public Member Functions
	DensityCalculator (std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBasisDataStorage, const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > &feBMPsi, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const size_type cellBlockSize, const size_type waveFuncBatchSize)
	Constructor. More...

	~DensityCalculator ()
	Default Destructor. More...

void	reinit (std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBasisDataStorage, const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > &feBMPsi)

void	computeRho (const std::vector< RealType > &occupation, const linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > &waveFunc, quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &rho, quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &gradRho, const bool computeGrad=false)

Private Attributes
std::shared_ptr< const quadrature::QuadratureRuleContainer >	d_quadRuleContainer

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

const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > *	d_feBMPsi

const size_type	d_cellBlockSize

const size_type	d_waveFuncBatchSize

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

dftefe::utils::MemoryStorage< ValueType, memorySpace > *	d_psiBatchQuad

dftefe::utils::MemoryStorage< RealType, memorySpace >	d_modPsiSqBatchQuad

dftefe::utils::MemoryStorage< RealType, memorySpace >	d_occupationInBatch

dftefe::utils::MemoryStorage< RealType, memorySpace > *	d_rhoBatch

quadrature::QuadratureValuesContainer< RealType, memorySpace > *	d_rhoMemspace

dftefe::utils::MemoryStorage< ValueType, memorySpace > *	d_gradPsiBatchQuad

dftefe::utils::MemoryStorage< RealType, memorySpace > *	d_gradRhoBatch

dftefe::utils::MemoryStorage< RealType, memorySpace >	d_psiGradPsiBatch

quadrature::QuadratureValuesContainer< RealType, memorySpace > *	d_gradRhoMemspace

linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > *	d_psiBatch

linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > *	d_psiBatchSmall

size_type	d_batchSizeSmall

size_type	d_numLocallyOwnedCells

Member Typedef Documentation

◆ RealType

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

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

◆ ValueType

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

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

Constructor & Destructor Documentation

◆ DensityCalculator()

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

dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::DensityCalculator	(	std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBasisDataStorage,
		const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > &	feBMPsi,
		std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	linAlgOpContext,
		const size_type	cellBlockSize,
		const size_type	waveFuncBatchSize
	)

Constructor.

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◆ ~DensityCalculator()

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

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

Default Destructor.

Member Function Documentation

◆ computeRho()

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

void dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::computeRho	(	const std::vector< RealType > &	occupation,
		const linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > &	waveFunc,
		quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &	rho,
		quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &	gradRho,
		const bool	computeGrad = `false`
	)

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◆ reinit()

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

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

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Member Data Documentation

◆ d_batchSizeSmall

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

size_type dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_batchSizeSmall

private

◆ d_cellBlockSize

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

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

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::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_feBasisOp

private

◆ d_feBMPsi

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

const basis::FEBasisManager<ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim>* dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_feBMPsi

private

◆ d_gradPsiBatchQuad

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

dftefe::utils::MemoryStorage<ValueType, memorySpace>* dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_gradPsiBatchQuad

private

◆ d_gradRhoBatch

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

dftefe::utils::MemoryStorage<RealType, memorySpace>* dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_gradRhoBatch

private

◆ d_gradRhoMemspace

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

quadrature::QuadratureValuesContainer<RealType, memorySpace>* dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_gradRhoMemspace

private

◆ d_linAlgOpContext

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

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

private

◆ d_modPsiSqBatchQuad

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

dftefe::utils::MemoryStorage<RealType, memorySpace> dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_modPsiSqBatchQuad

private

◆ d_numLocallyOwnedCells

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

size_type dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_numLocallyOwnedCells

private

◆ d_occupationInBatch

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

dftefe::utils::MemoryStorage<RealType, memorySpace> dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_occupationInBatch

private

◆ d_psiBatch

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

linearAlgebra::MultiVector<ValueTypeBasisCoeff, memorySpace>* dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_psiBatch

private

◆ d_psiBatchQuad

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

dftefe::utils::MemoryStorage<ValueType, memorySpace>* dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_psiBatchQuad

private

◆ d_psiBatchSmall

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

linearAlgebra::MultiVector<ValueTypeBasisCoeff, memorySpace>* dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_psiBatchSmall

private

◆ d_psiGradPsiBatch

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

dftefe::utils::MemoryStorage<RealType, memorySpace> dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_psiGradPsiBatch

private

◆ d_quadRuleContainer

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

std::shared_ptr<const quadrature::QuadratureRuleContainer> dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_quadRuleContainer

private

◆ d_rhoBatch

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

dftefe::utils::MemoryStorage<RealType, memorySpace>* dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_rhoBatch

private

◆ d_rhoMemspace

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

quadrature::QuadratureValuesContainer<RealType, memorySpace>* dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_rhoMemspace

private

◆ d_waveFuncBatchSize

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

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

private

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

src/ksdft/DensityCalculator.h
src/ksdft/DensityCalculator.t.cpp

dftefe
ksdft
DensityCalculator
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