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

#include <DensityCalculator.h>

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

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, memorySpace > &rho)

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
quadrature::QuadratureValuesContainer< ValueType, memorySpace > *	d_psiBatchQuad
quadrature::QuadratureValuesContainer< RealType, memorySpace > *	d_psiModSqBatchQuad
quadrature::QuadratureValuesContainer< RealType, memorySpace > *	d_rhoBatch
linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > *	d_psiBatch
quadrature::QuadratureValuesContainer< ValueType, memorySpace > *	d_psiBatchSmallQuad
quadrature::QuadratureValuesContainer< RealType, memorySpace > *	d_psiModSqBatchSmallQuad
linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > *	d_psiBatchSmall
size_type	d_batchSizeSmall

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, memorySpace > &	rho
	)

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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_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_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>

quadrature::QuadratureValuesContainer<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_psiBatchSmallQuad

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

quadrature::QuadratureValuesContainer<ValueType, memorySpace>* dftefe::ksdft::DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_psiBatchSmallQuad

private

d_psiModSqBatchQuad

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

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

private

d_psiModSqBatchSmallQuad

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

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

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>

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

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

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

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