dftfe::excDensityGGAClass< memorySpace > Class Template Reference

#include <excDensityGGAClass.h>

Inheritance diagram for dftfe::excDensityGGAClass< memorySpace >:

Public Member Functions
	excDensityGGAClass (std::shared_ptr< xc_func_type > funcXPtr, std::shared_ptr< xc_func_type > funcCPtr)
	excDensityGGAClass (std::shared_ptr< xc_func_type > funcXPtr, std::shared_ptr< xc_func_type > funcCPtr, std::string modelXCInputFile)
	~excDensityGGAClass ()
void	computeRhoTauDependentXCData (AuxDensityMatrix< memorySpace > &auxDensityMatrix, const std::vector< double > &quadPoints, 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	applyWaveFunctionDependentFuncDerWrtPsi (const dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &src, dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &dst, const unsigned int inputVecSize, const unsigned int kPointIndex, const unsigned int spinIndex) override
void	applyWaveFunctionDependentFuncDerWrtPsi (const dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &src, dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &dst, const unsigned int inputVecSize, const unsigned int kPointIndex, const unsigned int 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 (unsigned int kPointIndex) override
Public Member Functions inherited from dftfe::ExcSSDFunctionalBaseClass< memorySpace >
	ExcSSDFunctionalBaseClass (const ExcFamilyType excFamType, const densityFamilyType densityFamType, const std::vector< DensityDescriptorDataAttributes > &densityDescriptorAttributesList)
virtual	~ExcSSDFunctionalBaseClass ()
const std::vector< DensityDescriptorDataAttributes > &	getDensityDescriptorAttributesList () const
densityFamilyType	getDensityBasedFamilyType () const
ExcFamilyType	getExcFamilyType () const

Private Attributes
NNGGA *	d_NNGGAPtr
std::shared_ptr< xc_func_type >	d_funcXPtr
std::shared_ptr< xc_func_type >	d_funcCPtr
std::vector< double >	d_spacingFDStencil
unsigned int	d_vxcDivergenceTermFDStencilSize

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

Constructor & Destructor Documentation

excDensityGGAClass() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

dftfe::excDensityGGAClass< memorySpace >::excDensityGGAClass	(	std::shared_ptr< xc_func_type >	funcXPtr,
		std::shared_ptr< xc_func_type >	funcCPtr )

excDensityGGAClass() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

dftfe::excDensityGGAClass< memorySpace >::excDensityGGAClass	(	std::shared_ptr< xc_func_type >	funcXPtr,
		std::shared_ptr< xc_func_type >	funcCPtr,
		std::string	modelXCInputFile )

~excDensityGGAClass()

template<dftfe::utils::MemorySpace memorySpace>

dftfe::excDensityGGAClass< memorySpace >::~excDensityGGAClass

(

)

Member Function Documentation

applyWaveFunctionDependentFuncDerWrtPsi() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

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

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

applyWaveFunctionDependentFuncDerWrtPsi() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

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

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

checkInputOutputDataAttributesConsistency()

template<dftfe::utils::MemorySpace memorySpace>

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

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

computeRhoTauDependentXCData()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::excDensityGGAClass< memorySpace >::computeRhoTauDependentXCData ( AuxDensityMatrix< memorySpace > & auxDensityMatrix, const std::vector< double > & quadPoints, 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. 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::excDensityGGAClass< 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::excDensityGGAClass< memorySpace >::getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi ( )

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

getWaveFunctionDependentExcEnergy()

template<dftfe::utils::MemorySpace memorySpace>

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

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

reinitKPointDependentVariables()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::excDensityGGAClass< memorySpace >::reinitKPointDependentVariables ( unsigned int kPointIndex )

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

updateWaveFunctionDependentFuncDerWrtPsi()

template<dftfe::utils::MemorySpace memorySpace>

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

overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

Member Data Documentation

d_funcCPtr

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_funcXPtr

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_NNGGAPtr

template<dftfe::utils::MemorySpace memorySpace>

NNGGA* dftfe::excDensityGGAClass< memorySpace >::d_NNGGAPtr

private

d_spacingFDStencil

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::excDensityGGAClass< memorySpace >::d_spacingFDStencil

private

d_vxcDivergenceTermFDStencilSize

template<dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::excDensityGGAClass< memorySpace >::d_vxcDivergenceTermFDStencilSize

private

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

• workspace/include/excDensityGGAClass.h