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 via a SpectralRep bundle. 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< SpectralRep< ValueType, memorySpace > > spectral)
	Store the spectral representation (takes ownership). Sets d_evalFlag = true. More...
const SpectralRep< ValueType, memorySpace > &	getSpectral () const
	Read-only reference to the spectral data — does not move ownership. Use for Ts / Exc / NLPSP read-only access. More...
RDM1Access< ValueType, 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

Protected Attributes
std::unique_ptr< SpectralRep< ValueType, memorySpace > >	d_spectral
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 via a SpectralRep bundle. 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

getAccess()

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

RDM1Access< ValueType, memorySpace > dftefe::ksdft::RDM1Spectral< ValueType, 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().

getSpectral()

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

const SpectralRep< ValueType, memorySpace > & dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >::getSpectral

Read-only reference to the spectral data — does not move ownership. Use for Ts / Exc / NLPSP read-only access.

isSpectralSet()

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

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

setSpectral()

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

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

(

std::unique_ptr< SpectralRep< ValueType, memorySpace > >

spectral

)

Store the spectral representation (takes ownership). Sets d_evalFlag = true.

Member Data Documentation

d_evalFlag

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

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

protected

d_spectral

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

std::unique_ptr<SpectralRep<ValueType, memorySpace> > dftefe::ksdft::RDM1Spectral< ValueType, memorySpace >::d_spectral

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