#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