DFT-FE 1.3.0-pre
Density Functional Theory With Finite-Elements
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Public Member Functions | Private Attributes | List of all members
dftfe::excDensityLLMGGAClass< memorySpace > Class Template Reference

#include <excDensityLLMGGAClass.h>

Inheritance diagram for dftfe::excDensityLLMGGAClass< memorySpace >:
dftfe::ExcSSDFunctionalBaseClass< memorySpace >

Public Member Functions

 excDensityLLMGGAClass (std::shared_ptr< xc_func_type > &funcXPtr, std::shared_ptr< xc_func_type > &funcCPtr, const bool useLibXC)
 excDensityLLMGGAClass (std::shared_ptr< xc_func_type > &funcXPtr, std::shared_ptr< xc_func_type > &funcCPtr, std::string modelXCInputFile, const bool useLibXC)
 ~excDensityLLMGGAClass ()
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

NNLLMGGA * d_NNLLMGGAPtr
std::shared_ptr< xc_func_type > d_funcXPtr
std::shared_ptr< xc_func_type > d_funcCPtr
std::vector< double > d_spacingFDStencil
dftfe::uInt d_vxcDivergenceTermFDStencilSize
bool d_useLibXC
 Flag to indicate whether to use libxc or not.

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

◆ excDensityLLMGGAClass() [1/2]

template<dftfe::utils::MemorySpace memorySpace>
dftfe::excDensityLLMGGAClass< memorySpace >::excDensityLLMGGAClass ( std::shared_ptr< xc_func_type > & funcXPtr,
std::shared_ptr< xc_func_type > & funcCPtr,
const bool useLibXC )

◆ excDensityLLMGGAClass() [2/2]

template<dftfe::utils::MemorySpace memorySpace>
dftfe::excDensityLLMGGAClass< memorySpace >::excDensityLLMGGAClass ( std::shared_ptr< xc_func_type > & funcXPtr,
std::shared_ptr< xc_func_type > & funcCPtr,
std::string modelXCInputFile,
const bool useLibXC )

◆ ~excDensityLLMGGAClass()

template<dftfe::utils::MemorySpace memorySpace>
dftfe::excDensityLLMGGAClass< memorySpace >::~excDensityLLMGGAClass ( )

Member Function Documentation

◆ applyWaveFunctionDependentFuncDerWrtPsi() [1/2]

template<dftfe::utils::MemorySpace memorySpace>
void dftfe::excDensityLLMGGAClass< 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::excDensityLLMGGAClass< 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::excDensityLLMGGAClass< memorySpace >::checkInputOutputDataAttributesConsistency ( const std::vector< xcRemainderOutputDataAttributes > & outputDataAttributes) const
overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

◆ computeRhoTauDependentXCData()

template<dftfe::utils::MemorySpace memorySpace>
void dftfe::excDensityLLMGGAClass< 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::excDensityLLMGGAClass< 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::excDensityLLMGGAClass< memorySpace >::getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi ( )
overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

◆ getWaveFunctionDependentExcEnergy()

template<dftfe::utils::MemorySpace memorySpace>
double dftfe::excDensityLLMGGAClass< memorySpace >::getWaveFunctionDependentExcEnergy ( )
overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

◆ reinitKPointDependentVariables()

template<dftfe::utils::MemorySpace memorySpace>
void dftfe::excDensityLLMGGAClass< memorySpace >::reinitKPointDependentVariables ( dftfe::uInt kPointIndex)
overridevirtual

Implements dftfe::ExcSSDFunctionalBaseClass< memorySpace >.

◆ updateWaveFunctionDependentFuncDerWrtPsi()

template<dftfe::utils::MemorySpace memorySpace>
void dftfe::excDensityLLMGGAClass< 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::excDensityLLMGGAClass< memorySpace >::d_funcCPtr
private

◆ d_funcXPtr

template<dftfe::utils::MemorySpace memorySpace>
std::shared_ptr<xc_func_type> dftfe::excDensityLLMGGAClass< memorySpace >::d_funcXPtr
private

◆ d_NNLLMGGAPtr

template<dftfe::utils::MemorySpace memorySpace>
NNLLMGGA* dftfe::excDensityLLMGGAClass< memorySpace >::d_NNLLMGGAPtr
private

◆ d_spacingFDStencil

template<dftfe::utils::MemorySpace memorySpace>
std::vector<double> dftfe::excDensityLLMGGAClass< memorySpace >::d_spacingFDStencil
private

◆ d_useLibXC

template<dftfe::utils::MemorySpace memorySpace>
bool dftfe::excDensityLLMGGAClass< memorySpace >::d_useLibXC
private

Flag to indicate whether to use libxc or not.

◆ d_vxcDivergenceTermFDStencilSize

template<dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::excDensityLLMGGAClass< memorySpace >::d_vxcDivergenceTermFDStencilSize
private
The documentation for this class was generated from the following file:
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