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 MPI_Comm &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)

bool	isSpinPolarized () const

bool	isNonCollinear () 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< linearAlgebra::MultiVector< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >, memorySpace > > ksOrbitals, const std::vector< std::vector< double > > &occupancies, const size_type nKSOrbs)

void	getSpectral (std::unique_ptr< linearAlgebra::MultiVector< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >, memorySpace > > &ksOrbitals, std::vector< std::vector< double > > &occupancies, size_type &nKSOrbs)

bool	getKSSetFlag () 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 bool	isSpinPolarized () const =0

virtual bool	isNonCollinear () 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

bool	d_isSpinPolarized

bool	d_isNonCollinear

bool	d_isSOC

std::reference_wrapper< const MPI_Comm >	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< linearAlgebra::MultiVector< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >, memorySpace > >	d_ksOrbs

size_type	d_nKSOrbs

std::vector< std::vector< double > >	d_occupancies

bool	d_ksSetFlag

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 MPI_Comm &	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 >.

◆ isNonCollinear()

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

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

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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◆ isSpinPolarized()

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

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

virtual

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

◆ 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 >.

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_isNonCollinear

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

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

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_isSpinPolarized

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

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

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 MPI_Comm> dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_mpiCommDomain

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()

◆ isNonCollinear()

◆ isSOC()

◆ isSpinPolarized()

◆ reinit()

◆ setDescriptors()

◆ setEvalDescrFlag()

Member Data Documentation

◆ d_cellBlockSize

◆ d_densCalc

◆ d_densityAttrVals

◆ d_feBasisDataStorage

◆ d_feBMPsiPtr

◆ d_isNonCollinear

◆ d_isSOC

◆ d_isSpinPolarized

◆ d_kPointCoords

◆ d_kPointWeights

◆ d_linAlgOpContext

◆ d_mpiCommDomain

◆ d_waveFuncBatchSize

◆ d_wfcAttrVals