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Public Types | Public Member Functions | List of all members
dftefe::ksdft::RDM1< ValueType, memorySpace > Class Template Referenceabstract

Abstract class for the one-particle reduced density matrix. More...

#include <RDM1.h>

Inheritance diagram for dftefe::ksdft::RDM1< ValueType, memorySpace >:
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Public Types

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 ~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
 

Detailed Description

template<typename ValueType, dftefe::utils::MemorySpace memorySpace>
class dftefe::ksdft::RDM1< ValueType, memorySpace >

Abstract class for the one-particle reduced density matrix.

Member Typedef Documentation

◆ AttrStorage

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
using dftefe::ksdft::RDM1< ValueType, memorySpace >::AttrStorage = std::vector< dftefe::quadrature:: QuadratureValuesContainer<double, dftefe::utils::MemorySpace::HOST> >

◆ AttrStorageConstRef

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
using dftefe::ksdft::RDM1< ValueType, memorySpace >::AttrStorageConstRef = std::reference_wrapper<const AttrStorage>

◆ AttrStorageRef

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
using dftefe::ksdft::RDM1< ValueType, memorySpace >::AttrStorageRef = std::reference_wrapper<AttrStorage>

Constructor & Destructor Documentation

◆ ~RDM1()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
virtual dftefe::ksdft::RDM1< ValueType, memorySpace >::~RDM1 ( )
virtualdefault

Default destructor.

Member Function Documentation

◆ clone()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
virtual std::unique_ptr< RDM1< ValueType, memorySpace > > dftefe::ksdft::RDM1< ValueType, memorySpace >::clone ( ) const
pure virtual

Implemented in dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >, and dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >.

◆ getDensityObs()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
virtual void dftefe::ksdft::RDM1< ValueType, memorySpace >::getDensityObs ( const std::set< DensityObsAttr > &  densityObsAttrs,
std::unordered_map< DensityObsAttr, std::vector< std::vector< double > > > &  densityObsAttrVals 
)
pure virtual

Implemented in dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >, and dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >.

◆ getDescriptors()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
virtual void dftefe::ksdft::RDM1< ValueType, memorySpace >::getDescriptors ( const std::set< DensityDescrAttr > &  densityAttrs,
const std::set< WfcDescrAttr > &  wfcAttrs,
std::unordered_map< DensityDescrAttr, AttrStorage > &  densityAttrVals,
std::unordered_map< WfcDescrAttr, AttrStorage > &  wfcAttrVals 
)
pure virtual

Implemented in dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >, and dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >.

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◆ getkPointCoords()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
virtual std::vector< double > dftefe::ksdft::RDM1< ValueType, memorySpace >::getkPointCoords ( ) const
pure virtual

Implemented in dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >, and dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >.

◆ getkPointWeights()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
virtual std::vector< double > dftefe::ksdft::RDM1< ValueType, memorySpace >::getkPointWeights ( ) const
pure virtual

Implemented in dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >, and dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >.

◆ getnKSOrbs()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
virtual size_type dftefe::ksdft::RDM1< ValueType, memorySpace >::getnKSOrbs ( ) const
pure virtual

Implemented in dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >, and dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >.

◆ isNonCollinear()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
virtual bool dftefe::ksdft::RDM1< ValueType, memorySpace >::isNonCollinear ( ) const
pure virtual

Implemented in dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >, and dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >.

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◆ isSOC()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
virtual bool dftefe::ksdft::RDM1< ValueType, memorySpace >::isSOC ( ) const
pure virtual

Implemented in dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >, and dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >.

◆ isSpinPolarized()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
virtual bool dftefe::ksdft::RDM1< ValueType, memorySpace >::isSpinPolarized ( ) const
pure virtual

Implemented in dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >, and dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >.

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◆ setDescriptors()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
virtual void dftefe::ksdft::RDM1< ValueType, memorySpace >::setDescriptors ( const std::unordered_map< DensityDescrAttr, AttrStorage > &  densityAttrVals,
const std::unordered_map< WfcDescrAttr, AttrStorage > &  wfcAttrVals 
)
pure virtual

Implemented in dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >, and dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >.

◆ setEvalDescrFlag()

template<typename ValueType , dftefe::utils::MemorySpace memorySpace>
virtual void dftefe::ksdft::RDM1< ValueType, memorySpace >::setEvalDescrFlag ( const bool  evalFlag)
pure virtual

Implemented in dftefe::ksdft::RDM1FE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >, and dftefe::ksdft::RDM1Mixing< ValueType, memorySpace >.

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