26#ifndef dftefeExchangeCorrelationFE_h
27#define dftefeExchangeCorrelationFE_h
42 template <
typename ValueTypeBasisData,
43 typename ValueTypeBasisCoeff,
47 :
public Hamiltonian<ValueTypeBasisData, memorySpace>,
48 public Energy<linearAlgebra::blasLapack::real_type<
49 linearAlgebra::blasLapack::scalar_type<ValueTypeBasisData,
50 ValueTypeBasisCoeff>>>
67 &electronChargeDensity,
86 &electronChargeDensity);
105 bool updateGhostY)
const override;
119 std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
141 std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
An abstract class to store and access data for a given basis, such as the basis function values on a ...
Definition: FEBasisDataStorage.h:54
Definition: FEBasisDofHandler.h:57
Definition: FEBasisOperations.h:57
Definition: ExchangeCorrelationFE.h:51
utils::MemoryStorage< RealType, utils::MemorySpace::HOST > * d_rho
Definition: ExchangeCorrelationFE.h:147
RealType d_energy
Definition: ExchangeCorrelationFE.h:139
linearAlgebra::blasLapack::real_type< ValueType > RealType
Definition: ExchangeCorrelationFE.h:57
bool hasNonLocalComponent() const override
Definition: ExchangeCorrelationFE.t.cpp:454
const quadrature::QuadratureValuesContainer< RealType, memorySpace > * d_electronChargeDensity
Definition: ExchangeCorrelationFE.h:127
RealType getEnergy() const override
Definition: ExchangeCorrelationFE.t.cpp:390
void applyNonLocal(linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > &X, linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > &Y, bool updateGhostX, bool updateGhostY) const override
Definition: ExchangeCorrelationFE.t.cpp:422
std::shared_ptr< const basis::FEBasisDofHandler< ValueTypeBasisCoeff, memorySpace, dim > > d_feBasisDofHandler
Definition: ExchangeCorrelationFE.h:130
~ExchangeCorrelationFE()
Definition: ExchangeCorrelationFE.t.cpp:185
void reinitBasis(std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBasisDataStorage)
Definition: ExchangeCorrelationFE.t.cpp:215
xc_func_type * d_funcC
Definition: ExchangeCorrelationFE.h:145
void getLocal(Storage &cellWiseStorage) const override
Definition: ExchangeCorrelationFE.t.cpp:313
linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff > ValueType
Definition: ExchangeCorrelationFE.h:55
bool hasLocalComponent() const override
Definition: ExchangeCorrelationFE.t.cpp:441
std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > getLinAlgOpContext() const
Definition: ExchangeCorrelationFE.t.cpp:483
const size_type d_cellBlockSize
Definition: ExchangeCorrelationFE.h:140
std::shared_ptr< const basis::FEBasisOperations< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > > getHamiltonianFEBasisOperations() const
Definition: ExchangeCorrelationFE.t.cpp:470
void evalEnergy(const utils::mpi::MPIComm &comm)
Definition: ExchangeCorrelationFE.t.cpp:332
xc_func_type * d_funcX
Definition: ExchangeCorrelationFE.h:144
void reinitField(const quadrature::QuadratureValuesContainer< RealType, memorySpace > &electronChargeDensity)
Definition: ExchangeCorrelationFE.t.cpp:255
std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > d_linAlgOpContext
Definition: ExchangeCorrelationFE.h:142
std::shared_ptr< const basis::FEBasisOperations< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > > d_feBasisOp
Definition: ExchangeCorrelationFE.h:138
std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > d_feBasisDataStorage
Definition: ExchangeCorrelationFE.h:133
const quadrature::QuadratureValuesContainer< ValueType, memorySpace > & getFunctionalDerivative() const
Definition: ExchangeCorrelationFE.t.cpp:408
std::shared_ptr< quadrature::QuadratureValuesContainer< RealType, memorySpace > > d_xcPotentialQuad
Definition: ExchangeCorrelationFE.h:125
Definition: Hamiltonian.h:35
Definition: LinAlgOpContext.h:38
An class template to encapsulate a MultiVector. A MultiVector is a collection of vectors belonging t...
Definition: MultiVector.h:134
Definition: QuadratureValuesContainer.h:39
Definition: MemoryStorage.h:38
typeInternal::real_type< ValueType > real_type
Definition: BlasLapackTypedef.h:177
typeInternal::scalar_type< ValueType1, ValueType2 > scalar_type
Definition: BlasLapackTypedef.h:183
int MPIComm
Definition: MPITypes.h:84
MemorySpace
Definition: MemorySpaceType.h:37
dealii includes
Definition: AtomFieldDataSpherical.cpp:31
unsigned int size_type
Definition: TypeConfig.h:8