dftfe::excTauMGGAClass< memorySpace > Class Template Reference

#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

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