This class provides the structure for all Exc functionals that can be written as a combination of functional of Single Slater determinant that results in a non-multiplicative potential plus a remainder functional dependent on density and Tau. More...

#include <ExcSSDFunctionalBaseClass.h>

Inheritance diagram for dftfe::ExcSSDFunctionalBaseClass< memorySpace >:

Public Member Functions
	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::number, memorySpace > &src, dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &dst, const dftfe::uInt inputVecSize, const dftfe::uInt kPointIndex, const dftfe::uInt spinIndex)=0

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

virtual void	updateWaveFunctionDependentFuncDerWrtPsi (const std::shared_ptr< AuxDensityMatrix< memorySpace > > &auxDensityMatrixPtr, const std::vector< double > &kPointWeights)=0

virtual void	computeWaveFunctionDependentExcEnergy (const std::shared_ptr< AuxDensityMatrix< memorySpace > > &auxDensityMatrix, const std::vector< double > &kPointWeights)=0

virtual double	getWaveFunctionDependentExcEnergy ()=0

virtual double	getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi ()=0

virtual 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 =0

ExcFamilyType	getExcFamilyType () const

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

virtual void	reinitKPointDependentVariables (dftfe::uInt kPointIndex)=0

Protected Attributes
const std::vector< DensityDescriptorDataAttributes >	d_densityDescriptorAttributesList

const std::vector< WfcDescriptorDataAttributes >	d_wfcDescriptorAttributesList

ExcFamilyType	d_ExcFamilyType

densityFamilyType	d_densityFamilyType

Detailed Description

template<dftfe::utils::MemorySpace memorySpace>
class dftfe::ExcSSDFunctionalBaseClass< memorySpace >

This class provides the structure for all Exc functionals that can be written as a combination of functional of Single Slater determinant that results in a non-multiplicative potential plus a remainder functional dependent on density and Tau.

Exc = S{\phi} + R [\rho, \tau]

Author: Vishal Subramanian, Sambit Das

Constructor & Destructor Documentation

◆ ExcSSDFunctionalBaseClass() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

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

◆ ExcSSDFunctionalBaseClass() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

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

◆ ~ExcSSDFunctionalBaseClass()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Member Function Documentation

◆ applyWaveFunctionDependentFuncDerWrtPsi() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::ExcSSDFunctionalBaseClass< 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 )

pure virtual

Implemented in dftfe::excDensityGGAClass< memorySpace >, dftfe::excDensityLDAClass< memorySpace >, dftfe::excDensityLLMGGAClass< memorySpace >, dftfe::ExcDFTPlusU< ValueType, memorySpace >, and dftfe::excTauMGGAClass< memorySpace >.

◆ applyWaveFunctionDependentFuncDerWrtPsi() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::ExcSSDFunctionalBaseClass< 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 )

pure virtual

Implemented in dftfe::excDensityGGAClass< memorySpace >, dftfe::excDensityLDAClass< memorySpace >, dftfe::excDensityLLMGGAClass< memorySpace >, and dftfe::excTauMGGAClass< memorySpace >.

◆ checkInputOutputDataAttributesConsistency()

template<dftfe::utils::MemorySpace memorySpace>

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

pure virtual

Implemented in dftfe::excDensityGGAClass< memorySpace >, dftfe::excDensityLDAClass< memorySpace >, dftfe::excDensityLLMGGAClass< memorySpace >, dftfe::ExcDFTPlusU< ValueType, memorySpace >, and dftfe::excTauMGGAClass< memorySpace >.

◆ computeRhoTauDependentXCData()

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::ExcSSDFunctionalBaseClass< 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

pure virtual

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

Implemented in dftfe::excDensityGGAClass< memorySpace >, dftfe::excDensityLDAClass< memorySpace >, dftfe::excDensityLLMGGAClass< memorySpace >, dftfe::ExcDFTPlusU< ValueType, memorySpace >, and dftfe::excTauMGGAClass< memorySpace >.

◆ computeWaveFunctionDependentExcEnergy()

template<dftfe::utils::MemorySpace memorySpace>

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

pure virtual

Implemented in dftfe::excDensityGGAClass< memorySpace >, dftfe::excDensityLDAClass< memorySpace >, dftfe::excDensityLLMGGAClass< memorySpace >, dftfe::ExcDFTPlusU< ValueType, memorySpace >, and dftfe::excTauMGGAClass< memorySpace >.

◆ getDensityBasedFamilyType()

template<dftfe::utils::MemorySpace memorySpace>

densityFamilyType dftfe::ExcSSDFunctionalBaseClass< memorySpace >::getDensityBasedFamilyType ( ) const

◆ getDensityDescriptorAttributesList()

template<dftfe::utils::MemorySpace memorySpace>

const std::vector< DensityDescriptorDataAttributes > & dftfe::ExcSSDFunctionalBaseClass< memorySpace >::getDensityDescriptorAttributesList ( ) const

◆ getExcFamilyType()

template<dftfe::utils::MemorySpace memorySpace>

ExcFamilyType dftfe::ExcSSDFunctionalBaseClass< memorySpace >::getExcFamilyType ( ) const

◆ getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi()

template<dftfe::utils::MemorySpace memorySpace>

virtual double dftfe::ExcSSDFunctionalBaseClass< memorySpace >::getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi ( )

pure virtual

Implemented in dftfe::excDensityGGAClass< memorySpace >, dftfe::excDensityLDAClass< memorySpace >, dftfe::excDensityLLMGGAClass< memorySpace >, dftfe::ExcDFTPlusU< ValueType, memorySpace >, and dftfe::excTauMGGAClass< memorySpace >.

◆ getWaveFunctionDependentExcEnergy()

template<dftfe::utils::MemorySpace memorySpace>

virtual double dftfe::ExcSSDFunctionalBaseClass< memorySpace >::getWaveFunctionDependentExcEnergy ( )

pure virtual

Implemented in dftfe::excDensityGGAClass< memorySpace >, dftfe::excDensityLDAClass< memorySpace >, dftfe::excDensityLLMGGAClass< memorySpace >, dftfe::ExcDFTPlusU< ValueType, memorySpace >, and dftfe::excTauMGGAClass< memorySpace >.

◆ reinitKPointDependentVariables()

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::ExcSSDFunctionalBaseClass< memorySpace >::reinitKPointDependentVariables ( dftfe::uInt kPointIndex )

pure virtual

Implemented in dftfe::excDensityGGAClass< memorySpace >, dftfe::excDensityLDAClass< memorySpace >, dftfe::excDensityLLMGGAClass< memorySpace >, dftfe::ExcDFTPlusU< ValueType, memorySpace >, and dftfe::excTauMGGAClass< memorySpace >.

◆ updateWaveFunctionDependentFuncDerWrtPsi()

template<dftfe::utils::MemorySpace memorySpace>

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