#include <ExcDensityGGAClass.h>

Inheritance diagram for dftefe::ksdft::ExcDensityGGAClass< memorySpace >:

Collaboration diagram for dftefe::ksdft::ExcDensityGGAClass< memorySpace >:

Public Member Functions
	ExcDensityGGAClass (std::shared_ptr< xc_func_type > &funcXPtr, std::shared_ptr< xc_func_type > &funcCPtr, std::string XCType)

	~ExcDensityGGAClass ()

void	checkInputOutputDataAttributesConsistency (const std::vector< xcRemainderOutputDataAttributes > &outputDataAttributes) const override

Public Member Functions inherited from dftefe::ksdft::ExcSSDFunctionalBaseClass< memorySpace >
	ExcSSDFunctionalBaseClass (const ExcFamilyType excFamType, const densityFamilyType densityFamType, const std::set< dftefe::ksdft::DensityDescrAttr > &densityDescrAttrs)

	ExcSSDFunctionalBaseClass (const ExcFamilyType excFamType, const densityFamilyType densityFamType, const std::set< dftefe::ksdft::DensityDescrAttr > &densityDescrAttrs, const std::set< dftefe::ksdft::WfcDescrAttr > &wfcDescrAttrs)

virtual	~ExcSSDFunctionalBaseClass ()

const std::set< dftefe::ksdft::DensityDescrAttr > &	getDensityDescriptorAttributesList () const

densityFamilyType	getDensityBasedFamilyType () const

virtual void	computeRhoTauDependentXCData (const std::unordered_map< dftefe::ksdft::DensityDescrAttr, AttrStorage > &densityAttrVals, const std::unordered_map< dftefe::ksdft::WfcDescrAttr, AttrStorage > &wfcAttrVals, std::unordered_map< xcRemainderOutputDataAttributes, dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST > > &xDataOut, std::unordered_map< xcRemainderOutputDataAttributes, dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST > > &cDataOut) const =0
	Pure virtual. Call directly when you have pre-built density maps (e.g. from non-spin-polarized RDM1 split as ρ↑ = ρ↓ = ρ/2). More...

ExcFamilyType	getExcFamilyType () const

virtual void	checkInputOutputDataAttributesConsistency (const std::vector< xcRemainderOutputDataAttributes > &outputDataAttributes) const =0

Private Member Functions
void	computeRhoTauDependentXCData (const std::unordered_map< dftefe::ksdft::DensityDescrAttr, std::vector< dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST > > > &densityAttrVals, const std::unordered_map< dftefe::ksdft::WfcDescrAttr, std::vector< dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST > > > &wfcAttrVals, std::unordered_map< xcRemainderOutputDataAttributes, dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST > > &xDataOut, std::unordered_map< xcRemainderOutputDataAttributes, dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST > > &cDataout) const override
	Pure virtual. Call directly when you have pre-built density maps (e.g. from non-spin-polarized RDM1 split as ρ↑ = ρ↓ = ρ/2). More...

Private Attributes
std::shared_ptr< xc_func_type >	d_funcXPtr

std::shared_ptr< xc_func_type >	d_funcCPtr

std::string	d_XCType

Additional Inherited Members
Public Types inherited from dftefe::ksdft::ExcSSDFunctionalBaseClass< memorySpace >
using	AttrStorage = std::vector< dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST > >

Protected Attributes inherited from dftefe::ksdft::ExcSSDFunctionalBaseClass< memorySpace >
const std::set< dftefe::ksdft::DensityDescrAttr >	d_densityDescrAttrs

const std::set< dftefe::ksdft::WfcDescrAttr >	d_wfcDescrAttrs

ExcFamilyType	d_ExcFamilyType

densityFamilyType	d_densityFamilyType

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_densityValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_sigmaValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_tauValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_pdexDensityValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_pdecDensityValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_pdexTauValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_pdecTauValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_exValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_ecValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_pdexDensitySpinUpValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_pdexDensitySpinDownValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_pdecDensitySpinUpValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_pdecDensitySpinDownValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_pdexSigmaValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_pdecSigmaValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_pdexTauSpinUpValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_pdexTauSpinDownValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_pdecTauSpinUpValues

dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST >	s_pdecTauSpinDownValues

Constructor & Destructor Documentation

◆ ExcDensityGGAClass()

template<dftefe::utils::MemorySpace memorySpace>

dftefe::ksdft::ExcDensityGGAClass< memorySpace >::ExcDensityGGAClass	(	std::shared_ptr< xc_func_type > &	funcXPtr,
		std::shared_ptr< xc_func_type > &	funcCPtr,
		std::string	XCType
	)

◆ ~ExcDensityGGAClass()

template<dftefe::utils::MemorySpace memorySpace>

dftefe::ksdft::ExcDensityGGAClass< memorySpace >::~ExcDensityGGAClass

Member Function Documentation

◆ checkInputOutputDataAttributesConsistency()

template<dftefe::utils::MemorySpace memorySpace>

void dftefe::ksdft::ExcDensityGGAClass< memorySpace >::checkInputOutputDataAttributesConsistency ( const std::vector< xcRemainderOutputDataAttributes > & outputDataAttributes ) const

overridevirtual

Implements dftefe::ksdft::ExcSSDFunctionalBaseClass< memorySpace >.

Here is the call graph for this function:

◆ computeRhoTauDependentXCData()

template<dftefe::utils::MemorySpace memorySpace>

void dftefe::ksdft::ExcDensityGGAClass< memorySpace >::computeRhoTauDependentXCData	(	const std::unordered_map< dftefe::ksdft::DensityDescrAttr, std::vector< dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST > > > &	densityAttrVals,
		const std::unordered_map< dftefe::ksdft::WfcDescrAttr, std::vector< dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST > > > &	wfcAttrVals,
		std::unordered_map< xcRemainderOutputDataAttributes, dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST > > &	xDataOut,
		std::unordered_map< xcRemainderOutputDataAttributes, dftefe::utils::MemoryStorage< double, dftefe::utils::MemorySpace::HOST > > &	cDataOut
	)		const