#include <excTauMGGAClass.h>

Inheritance diagram for dftfe::excTauMGGAClass< memorySpace >:

Public Member Functions
	excTauMGGAClass (std::shared_ptr< xc_func_type > &funcXPtr, std::shared_ptr< xc_func_type > &funcCPtr, const bool useLibXC, std::string XCType)

	excTauMGGAClass (std::shared_ptr< xc_func_type > &funcXPtr, std::shared_ptr< xc_func_type > &funcCPtr, std::string modelXCInputFile, const bool useLibXC, std::string XCType)

	~excTauMGGAClass ()

void	computeRhoTauDependentXCData (AuxDensityMatrix< memorySpace > &auxDensityMatrix, const std::pair< dftfe::uInt, dftfe::uInt > &quadIndexRange, std::unordered_map< xcRemainderOutputDataAttributes, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &xDataOut, std::unordered_map< xcRemainderOutputDataAttributes, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &cDataout) const override

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

void	applyWaveFunctionDependentFuncDerWrtPsi (const dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &src, dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &dst, const dftfe::uInt inputVecSize, const dftfe::uInt kPointIndex, const dftfe::uInt spinIndex) override

void	applyWaveFunctionDependentFuncDerWrtPsi (const dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &src, dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &dst, const dftfe::uInt inputVecSize, const dftfe::uInt kPointIndex, const dftfe::uInt spinIndex) override

void	updateWaveFunctionDependentFuncDerWrtPsi (const std::shared_ptr< AuxDensityMatrix< memorySpace > > &auxDensityMatrixPtr, const std::vector< double > &kPointWeights) override

void	computeWaveFunctionDependentExcEnergy (const std::shared_ptr< AuxDensityMatrix< memorySpace > > &auxDensityMatrix, const std::vector< double > &kPointWeights) override

double	getWaveFunctionDependentExcEnergy () override

double	getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi () override

void	reinitKPointDependentVariables (dftfe::uInt kPointIndex) override

Public Member Functions inherited from dftfe::ExcSSDFunctionalBaseClass< memorySpace >
	ExcSSDFunctionalBaseClass (const ExcFamilyType excFamType, const densityFamilyType densityFamType, const std::vector< DensityDescriptorDataAttributes > &densityDescriptorAttributesList)

	ExcSSDFunctionalBaseClass (const ExcFamilyType excFamType, const densityFamilyType densityFamType, const std::vector< DensityDescriptorDataAttributes > &densityDescriptorAttributesList, const std::vector< WfcDescriptorDataAttributes > &wfcDescriptorAttributesList)

virtual	~ExcSSDFunctionalBaseClass ()

const std::vector< DensityDescriptorDataAttributes > &	getDensityDescriptorAttributesList () const

densityFamilyType	getDensityBasedFamilyType () const

ExcFamilyType	getExcFamilyType () const

Private Attributes
std::shared_ptr< xc_func_type >	d_funcXPtr

std::shared_ptr< xc_func_type >	d_funcCPtr

bool	d_useLibxc

std::string	d_XCType

bool	d_tauNeededX

bool	d_tauNeededC

bool	d_enforceFHCX

bool	d_enforceFHCC

Additional Inherited Members
Protected Attributes inherited from dftfe::ExcSSDFunctionalBaseClass< memorySpace >
const std::vector< DensityDescriptorDataAttributes >	d_densityDescriptorAttributesList

const std::vector< WfcDescriptorDataAttributes >	d_wfcDescriptorAttributesList

ExcFamilyType	d_ExcFamilyType

densityFamilyType	d_densityFamilyType

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

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

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

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	s_pdexDensityValuesNonNN

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	s_pdecDensityValuesNonNN

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	s_pdexTauValuesNonNN

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	s_pdecTauValuesNonNN

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

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

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

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

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

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

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

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

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

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

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

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

dftfe::utils::MemoryStorage< double, memorySpace >	s_densityValuesTemp

dftfe::utils::MemoryStorage< double, memorySpace >	s_sigmaValuesTemp

dftfe::utils::MemoryStorage< double, memorySpace >	s_tauValuesTemp

dftfe::utils::MemoryStorage< double, memorySpace >	s_exValuesTemp

dftfe::utils::MemoryStorage< double, memorySpace >	s_ecValuesTemp

dftfe::utils::MemoryStorage< double, memorySpace >	s_pdecDensityTemp

dftfe::utils::MemoryStorage< double, memorySpace >	s_pdexDensityTemp

dftfe::utils::MemoryStorage< double, memorySpace >	s_pdecSigmaValuesTemp

dftfe::utils::MemoryStorage< double, memorySpace >	s_pdexSigmaValuesTemp

dftfe::utils::MemoryStorage< double, memorySpace >	s_pdexTauValuesTemp

dftfe::utils::MemoryStorage< double, memorySpace >	s_pdecTauValuesTemp

void *	s_pinnedBuf = nullptr

size_t	s_pinnedCap = 0

Constructor & Destructor Documentation

◆ excTauMGGAClass() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

dftfe::excTauMGGAClass< memorySpace >::excTauMGGAClass	(	std::shared_ptr< xc_func_type > &	funcXPtr,
		std::shared_ptr< xc_func_type > &	funcCPtr,
		const bool	useLibXC,
		std::string	XCType )

◆ excTauMGGAClass() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

dftfe::excTauMGGAClass< memorySpace >::excTauMGGAClass	(	std::shared_ptr< xc_func_type > &	funcXPtr,
		std::shared_ptr< xc_func_type > &	funcCPtr,
		std::string	modelXCInputFile,
		const bool	useLibXC,
		std::string	XCType )

◆ ~excTauMGGAClass()

template<dftfe::utils::MemorySpace memorySpace>

dftfe::excTauMGGAClass< memorySpace >::~excTauMGGAClass ( )

Member Function Documentation

◆ applyWaveFunctionDependentFuncDerWrtPsi() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::excTauMGGAClass< memorySpace >::applyWaveFunctionDependentFuncDerWrtPsi	(	const dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &	src,
		dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &	dst,
		const dftfe::uInt	inputVecSize,
		const dftfe::uInt	kPointIndex,
		const dftfe::uInt	spinIndex )

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

◆ applyWaveFunctionDependentFuncDerWrtPsi() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::excTauMGGAClass< memorySpace >::applyWaveFunctionDependentFuncDerWrtPsi	(	const dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &	src,
		dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &	dst,
		const dftfe::uInt	inputVecSize,
		const dftfe::uInt	kPointIndex,
		const dftfe::uInt	spinIndex )

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

◆ checkInputOutputDataAttributesConsistency()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::excTauMGGAClass< memorySpace >::checkInputOutputDataAttributesConsistency ( const std::vector< xcRemainderOutputDataAttributes > & outputDataAttributes ) const

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

◆ computeRhoTauDependentXCData()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::excTauMGGAClass< memorySpace >::computeRhoTauDependentXCData	(	AuxDensityMatrix< memorySpace > &	auxDensityMatrix,
		const std::pair< dftfe::uInt, dftfe::uInt > &	quadIndexRange,
		std::unordered_map< xcRemainderOutputDataAttributes, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	xDataOut,
		std::unordered_map< xcRemainderOutputDataAttributes, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	cDataout ) const

overridevirtual

x and c denotes exchange and correlation respectively. This function computes the rho and tau dependent part of the Exc functional energy density and its partial derivatives

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

◆ computeWaveFunctionDependentExcEnergy()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::excTauMGGAClass< memorySpace >::computeWaveFunctionDependentExcEnergy	(	const std::shared_ptr< AuxDensityMatrix< memorySpace > > &	auxDensityMatrix,
		const std::vector< double > &	kPointWeights )

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

◆ getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::excTauMGGAClass< memorySpace >::getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi ( )

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

◆ getWaveFunctionDependentExcEnergy()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::excTauMGGAClass< memorySpace >::getWaveFunctionDependentExcEnergy ( )

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

◆ reinitKPointDependentVariables()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::excTauMGGAClass< memorySpace >::reinitKPointDependentVariables ( dftfe::uInt kPointIndex )

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

◆ updateWaveFunctionDependentFuncDerWrtPsi()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::excTauMGGAClass< memorySpace >::updateWaveFunctionDependentFuncDerWrtPsi	(	const std::shared_ptr< AuxDensityMatrix< memorySpace > > &	auxDensityMatrixPtr,
		const std::vector< double > &	kPointWeights )

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

Member Data Documentation

◆ d_enforceFHCC

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::excTauMGGAClass< memorySpace >::d_enforceFHCC

private

◆ d_enforceFHCX

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::excTauMGGAClass< memorySpace >::d_enforceFHCX

private

◆ d_funcCPtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<xc_func_type> dftfe::excTauMGGAClass< memorySpace >::d_funcCPtr

private

◆ d_funcXPtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<xc_func_type> dftfe::excTauMGGAClass< memorySpace >::d_funcXPtr

private

◆ d_tauNeededC

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::excTauMGGAClass< memorySpace >::d_tauNeededC

private

◆ d_tauNeededX

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::excTauMGGAClass< memorySpace >::d_tauNeededX

private

◆ d_useLibxc

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::excTauMGGAClass< memorySpace >::d_useLibxc

private

◆ d_XCType

template<dftfe::utils::MemorySpace memorySpace>

std::string dftfe::excTauMGGAClass< memorySpace >::d_XCType

private

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

workspace/include/excTauMGGAClass.h

Public Member Functions

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ excTauMGGAClass() [1/2]

◆ excTauMGGAClass() [2/2]

◆ ~excTauMGGAClass()

Member Function Documentation

◆ applyWaveFunctionDependentFuncDerWrtPsi() [1/2]

◆ applyWaveFunctionDependentFuncDerWrtPsi() [2/2]

◆ checkInputOutputDataAttributesConsistency()

◆ computeRhoTauDependentXCData()

◆ computeWaveFunctionDependentExcEnergy()

◆ getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi()

◆ getWaveFunctionDependentExcEnergy()

◆ reinitKPointDependentVariables()

◆ updateWaveFunctionDependentFuncDerWrtPsi()

Member Data Documentation

◆ d_enforceFHCC

◆ d_enforceFHCX

◆ d_funcCPtr

◆ d_funcXPtr

◆ d_tauNeededC

◆ d_tauNeededX

◆ d_useLibxc

◆ d_XCType