dftfe::ExcDFTPlusU< ValueType, memorySpace > Class Template Reference

#include <ExcDFTPlusU.h>

Inheritance diagram for dftfe::ExcDFTPlusU< ValueType, memorySpace >:

Public Member Functions
	ExcDFTPlusU (std::shared_ptr< ExcSSDFunctionalBaseClass< memorySpace > > excSSDObjPtr, dftfe::uInt numSpins)
	~ExcDFTPlusU ()
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< typename dataTypes::singlePrecType< ValueType >::type, memorySpace > &src, dftfe::linearAlgebra::MultiVector< typename dataTypes::singlePrecType< ValueType >::type, 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	computeRhoTauDependentXCData (AuxDensityMatrix< memorySpace > &auxDensityMatrix, const std::pair< dftfe::uInt, dftfe::uInt > &quadIndexRange, std::unordered_map< xcRemainderOutputDataAttributes, std::vector< double > > &xDataOut, std::unordered_map< xcRemainderOutputDataAttributes, std::vector< double > > &cDataout) const override
void	checkInputOutputDataAttributesConsistency (const std::vector< xcRemainderOutputDataAttributes > &outputDataAttributes) const override
void	reinitKPointDependentVariables (dftfe::uInt kPointIndex) override
void	initialiseHubbardClass (const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const MPI_Comm &mpi_comm_interPool, const MPI_Comm &mpi_comm_interBandGroup, std::shared_ptr< dftfe::basis::FEBasisOperations< ValueType, double, memorySpace > > basisOperationsMemPtr, std::shared_ptr< dftfe::basis::FEBasisOperations< ValueType, double, dftfe::utils::MemorySpace::HOST > > basisOperationsHostPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > BLASWrapperMemPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > BLASWrapperHostPtr, const dftfe::uInt matrixFreeVectorComponent, const dftfe::uInt densityQuadratureId, const dftfe::uInt sparsityPatternQuadratureId, const dftfe::uInt numberWaveFunctions, const dftfe::uInt numSpins, const dftParameters &dftParam, const std::string &scratchFolderName, const bool singlePrecNonLocalOperator, const bool updateNonlocalSparsity, const std::vector< std::vector< double > > &atomLocations, const std::vector< std::vector< double > > &atomLocationsFrac, const std::vector< dftfe::Int > &imageIds, const std::vector< std::vector< double > > &imagePositions, std::vector< double > &kPointCoordinates, const std::vector< double > &kPointWeights, const std::vector< std::vector< double > > &domainBoundaries)
std::shared_ptr< hubbard< ValueType, memorySpace > > &	getHubbardClass ()
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
virtual 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)=0
ExcFamilyType	getExcFamilyType () const

Public Attributes
std::shared_ptr< ExcSSDFunctionalBaseClass< memorySpace > >	d_excSSDObjPtr
std::shared_ptr< hubbard< ValueType, memorySpace > >	d_hubbardClassPtr

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

ExcDFTPlusU()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

dftfe::ExcDFTPlusU< ValueType, memorySpace >::ExcDFTPlusU	(	std::shared_ptr< ExcSSDFunctionalBaseClass< memorySpace > >	excSSDObjPtr,
		dftfe::uInt	numSpins )

~ExcDFTPlusU()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

dftfe::ExcDFTPlusU< ValueType, memorySpace >::~ExcDFTPlusU

(

)

Member Function Documentation

applyWaveFunctionDependentFuncDerWrtPsi() [1/2]

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::ExcDFTPlusU< ValueType, 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<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::ExcDFTPlusU< ValueType, memorySpace >::applyWaveFunctionDependentFuncDerWrtPsi ( const dftfe::linearAlgebra::MultiVector< typename dataTypes::singlePrecType< ValueType >::type, memorySpace > & src, dftfe::linearAlgebra::MultiVector< typename dataTypes::singlePrecType< ValueType >::type, memorySpace > & dst, const dftfe::uInt inputVecSize, const dftfe::uInt kPointIndex, const dftfe::uInt spinIndex )

override

checkInputOutputDataAttributesConsistency()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::ExcDFTPlusU< ValueType, memorySpace >::checkInputOutputDataAttributesConsistency ( const std::vector< xcRemainderOutputDataAttributes > & outputDataAttributes ) const

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

computeRhoTauDependentXCData()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::ExcDFTPlusU< ValueType, memorySpace >::computeRhoTauDependentXCData ( AuxDensityMatrix< memorySpace > & auxDensityMatrix, const std::pair< dftfe::uInt, dftfe::uInt > & quadIndexRange, std::unordered_map< xcRemainderOutputDataAttributes, std::vector< double > > & xDataOut, std::unordered_map< xcRemainderOutputDataAttributes, std::vector< double > > & cDataout ) const

overridevirtual

x and c denotes exchange and correlation respectively

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

computeWaveFunctionDependentExcEnergy()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

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

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

double dftfe::ExcDFTPlusU< ValueType, memorySpace >::getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi ( )

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

getHubbardClass()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< hubbard< ValueType, memorySpace > > & dftfe::ExcDFTPlusU< ValueType, memorySpace >::getHubbardClass

(

)

getWaveFunctionDependentExcEnergy()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

double dftfe::ExcDFTPlusU< ValueType, memorySpace >::getWaveFunctionDependentExcEnergy ( )

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

initialiseHubbardClass()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::ExcDFTPlusU< ValueType, memorySpace >::initialiseHubbardClass	(	const MPI_Comm &	mpi_comm_parent,
		const MPI_Comm &	mpi_comm_domain,
		const MPI_Comm &	mpi_comm_interPool,
		const MPI_Comm &	mpi_comm_interBandGroup,
		std::shared_ptr< dftfe::basis::FEBasisOperations< ValueType, double, memorySpace > >	basisOperationsMemPtr,
		std::shared_ptr< dftfe::basis::FEBasisOperations< ValueType, double, dftfe::utils::MemorySpace::HOST > >	basisOperationsHostPtr,
		std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > >	BLASWrapperMemPtr,
		std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > >	BLASWrapperHostPtr,
		const dftfe::uInt	matrixFreeVectorComponent,
		const dftfe::uInt	densityQuadratureId,
		const dftfe::uInt	sparsityPatternQuadratureId,
		const dftfe::uInt	numberWaveFunctions,
		const dftfe::uInt	numSpins,
		const dftParameters &	dftParam,
		const std::string &	scratchFolderName,
		const bool	singlePrecNonLocalOperator,
		const bool	updateNonlocalSparsity,
		const std::vector< std::vector< double > > &	atomLocations,
		const std::vector< std::vector< double > > &	atomLocationsFrac,
		const std::vector< dftfe::Int > &	imageIds,
		const std::vector< std::vector< double > > &	imagePositions,
		std::vector< double > &	kPointCoordinates,
		const std::vector< double > &	kPointWeights,
		const std::vector< std::vector< double > > &	domainBoundaries )

reinitKPointDependentVariables()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::ExcDFTPlusU< ValueType, memorySpace >::reinitKPointDependentVariables ( dftfe::uInt kPointIndex )

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

updateWaveFunctionDependentFuncDerWrtPsi()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

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

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

Member Data Documentation

d_excSSDObjPtr

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<ExcSSDFunctionalBaseClass<memorySpace> > dftfe::ExcDFTPlusU< ValueType, memorySpace >::d_excSSDObjPtr

d_hubbardClassPtr

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<hubbard<ValueType, memorySpace> > dftfe::ExcDFTPlusU< ValueType, memorySpace >::d_hubbardClassPtr

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

• workspace/include/ExcDFTPlusU.h