Class to store the one-particle reduced density matrix using its spectral (eigen) representation in the finite-element basis. More...

#include <RDM1FE.h>

Inheritance diagram for dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >:

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Collaboration diagram for dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >:

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

using	AttrStorage = typename RDM1< ValueType, memorySpace >::AttrStorage

Public Types inherited from dftefe::ksdft::RDM1Spectral< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >, memorySpace >
using	AttrStorage = typename RDM1< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >, memorySpace >::AttrStorage

Public Types inherited from dftefe::ksdft::RDM1< ValueType, memorySpace >
using	AttrStorage = std::vector< dftefe::quadrature::QuadratureValuesContainer< double, dftefe::utils::MemorySpace::HOST > >

using	AttrStorageRef = std::reference_wrapper< AttrStorage >

using	AttrStorageConstRef = std::reference_wrapper< const AttrStorage >

Public Member Functions
virtual	~RDM1FE ()=default

	RDM1FE (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 utils::mpi::MPIComm &mpiCommDomain, const size_type cellBlockSize, const size_type waveFuncBatchSize, const SpinMode spinMode=SpinMode::Unpolarized, const bool isSOC=false, const std::vector< double > &kPointCoords=std::vector< double >{}, const std::vector< double > &kPointWeights=std::vector< double >{})

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

void	setEvalDescrFlag (const bool evalFlag) override

void	getDescriptors (const std::set< DensityDescrAttr > &densityAttrs, const std::set< WfcDescrAttr > &wfcAttrs, std::unordered_map< DensityDescrAttr, AttrStorage > &densityAttrVals, std::unordered_map< WfcDescrAttr, AttrStorage > &wfcAttrVals)

void	setDescriptors (const std::unordered_map< DensityDescrAttr, AttrStorage > &densityAttrVals, const std::unordered_map< WfcDescrAttr, AttrStorage > &wfcAttrVals)

void	getDensityObs (const std::set< DensityObsAttr > &densityObsAttrs, std::unordered_map< DensityObsAttr, std::vector< std::vector< double > > > &densityObsAttrVals)

SpinMode	spinMode () const

bool	isSOC () const

size_type	getnKSOrbs () const

std::vector< double >	getkPointCoords () const

std::vector< double >	getkPointWeights () const

std::unique_ptr< RDM1< ValueType, memorySpace > >	clone () const

std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	getFEBasisDataStorage () const

const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > &	getFEBasisManager () const

Public Member Functions inherited from dftefe::ksdft::RDM1Spectral< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >, memorySpace >
	RDM1Spectral ()

virtual	~RDM1Spectral ()=default

void	setSpectral (std::unique_ptr< SpectralRep< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >, memorySpace > > spectral)
	Store the spectral representation (takes ownership). Sets d_evalFlag = true. More...

const SpectralRep< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >, memorySpace > &	getSpectral () const
	Read-only reference to the spectral data — does not move ownership. Use for Ts / Exc / NLPSP read-only access. More...

RDM1Access< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >, memorySpace >	getAccess ()
	Resource Acquisition Is Initialization (RAII) access object that moves ownership out for the eigensolver (write access). Returns ownership on destruction or explicit returnBack(). More...

bool	isSpectralSet () const

Public Member Functions inherited from dftefe::ksdft::RDM1< ValueType, memorySpace >
virtual	~RDM1 ()=default
	Default destructor. More...

virtual void	setEvalDescrFlag (const bool evalFlag)=0

virtual void	getDescriptors (const std::set< DensityDescrAttr > &densityAttrs, const std::set< WfcDescrAttr > &wfcAttrs, std::unordered_map< DensityDescrAttr, AttrStorage > &densityAttrVals, std::unordered_map< WfcDescrAttr, AttrStorage > &wfcAttrVals)=0

virtual void	setDescriptors (const std::unordered_map< DensityDescrAttr, AttrStorage > &densityAttrVals, const std::unordered_map< WfcDescrAttr, AttrStorage > &wfcAttrVals)=0

virtual void	getDensityObs (const std::set< DensityObsAttr > &densityObsAttrs, std::unordered_map< DensityObsAttr, std::vector< std::vector< double > > > &densityObsAttrVals)=0

virtual SpinMode	spinMode () const =0

virtual bool	isSOC () const =0

virtual size_type	getnKSOrbs () const =0

virtual std::vector< double >	getkPointCoords () const =0

virtual std::vector< double >	getkPointWeights () const =0

virtual std::unique_ptr< RDM1< ValueType, memorySpace > >	clone () const =0

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

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

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

std::shared_ptr< DensityCalculator< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim > >	d_densCalc

std::vector< double >	d_kPointCoords

std::vector< double >	d_kPointWeights

SpinMode	d_spinMode

bool	d_isSOC

std::reference_wrapper< const utils::mpi::MPIComm >	d_mpiCommDomain

size_type	d_cellBlockSize

size_type	d_waveFuncBatchSize

std::unordered_map< DensityDescrAttr, AttrStorage >	d_densityAttrVals

std::unordered_map< WfcDescrAttr, AttrStorage >	d_wfcAttrVals

Additional Inherited Members
Protected Attributes inherited from dftefe::ksdft::RDM1Spectral< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >, memorySpace >
std::unique_ptr< SpectralRep< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >, memorySpace > >	d_spectral

bool	d_evalFlag

Detailed Description

template<typename ValueTypeBasisData, typename ValueTypeBasisCoeff, dftefe::utils::MemorySpace memorySpace, size_type dim>
class dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >

Class to store the one-particle reduced density matrix using its spectral (eigen) representation in the finite-element basis.

Member Typedef Documentation

◆ AttrStorage

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

using dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::AttrStorage = typename RDM1<ValueType, memorySpace>::AttrStorage

◆ ValueType

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

using dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::ValueType = linearAlgebra::blasLapack::scalar_type<ValueTypeBasisData, ValueTypeBasisCoeff>

Constructor & Destructor Documentation

◆ ~RDM1FE()

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

virtual dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::~RDM1FE ( )

virtualdefault

◆ RDM1FE()

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

dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::RDM1FE	(	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 utils::mpi::MPIComm &	mpiCommDomain,
		const size_type	cellBlockSize,
		const size_type	waveFuncBatchSize,
		const SpinMode	spinMode = `SpinMode::Unpolarized`,
		const bool	isSOC = `false`,
		const std::vector< double > &	kPointCoords = `std::vector<double>{}`,
		const std::vector< double > &	kPointWeights = `std::vector<double>{}`
	)

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Member Function Documentation

◆ clone()

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

std::unique_ptr< RDM1< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >, memorySpace > > dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::clone

virtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ getDensityObs()

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

void dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getDensityObs	(	const std::set< DensityObsAttr > &	densityObsAttrs,
		std::unordered_map< DensityObsAttr, std::vector< std::vector< double > > > &	densityObsAttrVals
	)

virtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ getDescriptors()

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

void dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getDescriptors	(	const std::set< DensityDescrAttr > &	densityAttrs,
		const std::set< WfcDescrAttr > &	wfcAttrs,
		std::unordered_map< DensityDescrAttr, AttrStorage > &	densityAttrVals,
		std::unordered_map< WfcDescrAttr, AttrStorage > &	wfcAttrVals
	)

virtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

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◆ getFEBasisDataStorage()

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

std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getFEBasisDataStorage

◆ getFEBasisManager()

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

const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > & dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getFEBasisManager

◆ getkPointCoords()

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

std::vector< double > dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getkPointCoords

virtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ getkPointWeights()

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

std::vector< double > dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getkPointWeights

virtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ getnKSOrbs()

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

size_type dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getnKSOrbs

virtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ isSOC()

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

bool dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::isSOC

virtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

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◆ reinit()

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

void dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::reinit	(	std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBasisDataStorage,
		const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > &	feBMPsi
	)

◆ setDescriptors()

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

void dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::setDescriptors	(	const std::unordered_map< DensityDescrAttr, AttrStorage > &	densityAttrVals,
		const std::unordered_map< WfcDescrAttr, AttrStorage > &	wfcAttrVals
	)

virtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ setEvalDescrFlag()

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

void dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::setEvalDescrFlag ( const bool evalFlag )

overridevirtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

◆ spinMode()

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

SpinMode dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::spinMode

virtual

Implements dftefe::ksdft::RDM1< ValueType, memorySpace >.

Member Data Documentation

◆ d_cellBlockSize

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

size_type dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_cellBlockSize

private

◆ d_densCalc

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

std::shared_ptr<DensityCalculator<ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim> > dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_densCalc

private

◆ d_densityAttrVals

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

std::unordered_map<DensityDescrAttr, AttrStorage> dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_densityAttrVals

private

◆ d_feBasisDataStorage

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

std::shared_ptr< const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace> > dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_feBasisDataStorage

private

◆ d_feBMPsiPtr

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

const basis::FEBasisManager<ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim>* dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_feBMPsiPtr

private

◆ d_isSOC

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

bool dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_isSOC

private

◆ d_kPointCoords

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

std::vector<double> dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_kPointCoords

private

◆ d_kPointWeights

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

std::vector<double> dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_kPointWeights

private

◆ d_linAlgOpContext

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

std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace> > dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_linAlgOpContext

private

◆ d_mpiCommDomain

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

std::reference_wrapper<const utils::mpi::MPIComm> dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_mpiCommDomain

private

◆ d_spinMode

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

SpinMode dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_spinMode

private

◆ d_waveFuncBatchSize

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

size_type dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_waveFuncBatchSize

private

◆ d_wfcAttrVals

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

std::unordered_map<WfcDescrAttr, AttrStorage> dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_wfcAttrVals

private

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

src/ksdft/RDM1FE.h
src/ksdft/RDM1FE.t.cpp

Public Types

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ AttrStorage

◆ ValueType

Constructor & Destructor Documentation

◆ ~RDM1FE()

◆ RDM1FE()

Member Function Documentation

◆ clone()

◆ getDensityObs()

◆ getDescriptors()

◆ getFEBasisDataStorage()

◆ getFEBasisManager()

◆ getkPointCoords()

◆ getkPointWeights()

◆ getnKSOrbs()

◆ isSOC()

◆ reinit()

◆ setDescriptors()

◆ setEvalDescrFlag()

◆ spinMode()

Member Data Documentation

◆ d_cellBlockSize

◆ d_densCalc

◆ d_densityAttrVals

◆ d_feBasisDataStorage

◆ d_feBMPsiPtr

◆ d_isSOC

◆ d_kPointCoords

◆ d_kPointWeights

◆ d_linAlgOpContext

◆ d_mpiCommDomain

◆ d_spinMode

◆ d_waveFuncBatchSize

◆ d_wfcAttrVals