dftefe::ksdft::RDM1Spectral< ValueType, memorySpace > Class Template Reference

Intermediate abstract class that stores the spectral (eigen) decomposition of the one-particle reduced density matrix — KS orbitals, occupancies, and orbital count. Concrete subclasses (e.g. RDM1FE) implement getDescriptors() and getDensityObs() using this stored data. More...

#include <RDM1Spectral.h>

Inheritance diagram for dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >:

Collaboration diagram for dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >:

Public Types
using	AttrStorage = typename RDM1< ValueType, 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
	RDM1Spectral ()
virtual	~RDM1Spectral ()=default
void	setSpectral (std::unique_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > > ksOrbitals, const std::vector< std::vector< double > > &occupancies, const size_type nKSOrbs)
void	getSpectral (std::unique_ptr< linearAlgebra::MultiVector< ValueType, 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

Protected Attributes
std::unique_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > >	d_ksOrbs
size_type	d_nKSOrbs
std::vector< std::vector< double > >	d_occupancies
bool	d_ksSetFlag
bool	d_evalFlag

Detailed Description

template<typename ValueType, dftefe::utils::MemorySpace memorySpace>
class dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >

Intermediate abstract class that stores the spectral (eigen) decomposition of the one-particle reduced density matrix — KS orbitals, occupancies, and orbital count. Concrete subclasses (e.g. RDM1FE) implement getDescriptors() and getDensityObs() using this stored data.

Member Typedef Documentation

AttrStorage

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

using dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >::AttrStorage = typename RDM1<ValueType, memorySpace>::AttrStorage

Constructor & Destructor Documentation

RDM1Spectral()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >::RDM1Spectral

~RDM1Spectral()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

virtual dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >::~RDM1Spectral ( )

virtualdefault

Member Function Documentation

getKSSetFlag()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

bool dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >::getKSSetFlag

getSpectral()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

void dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >::getSpectral	(	std::unique_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > > &	ksOrbitals,
		std::vector< std::vector< double > > &	occupancies,
		size_type &	nKSOrbs
	)

setSpectral()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

void dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >::setSpectral	(	std::unique_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > >	ksOrbitals,
		const std::vector< std::vector< double > > &	occupancies,
		const size_type	nKSOrbs
	)

Member Data Documentation

d_evalFlag

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

bool dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >::d_evalFlag

protected

d_ksOrbs

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

std::unique_ptr<linearAlgebra::MultiVector<ValueType, memorySpace> > dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >::d_ksOrbs

protected

d_ksSetFlag

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

bool dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >::d_ksSetFlag

protected

d_nKSOrbs

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

size_type dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >::d_nKSOrbs

protected

d_occupancies

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >::d_occupancies

protected

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

• src/ksdft/RDM1Spectral.h
• src/ksdft/RDM1Spectral.t.cpp