ExchangeCorrelationFE.h

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 * Copyright (c) 2021.                                                        *
 * The Regents of the University of Michigan and DFT-EFE developers.          *
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 *   it under the terms of the Lesser GNU General Public License as           *
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 *   See the Lesser GNU General Public License for more details.              *
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/*
 * @author Avirup Sircar
 */
 
#ifndef dftefeExchangeCorrelationFE_h
#define dftefeExchangeCorrelationFE_h
 
#include <linearAlgebra/MultiVector.h>
#include <ksdft/Hamiltonian.h>
#include <ksdft/Energy.h>
#include <basis/FEBasisDataStorage.h>
#include <basis/FEBasisDofHandler.h>
#include <basis/FEBasisOperations.h>
#include <ksdft/Defaults.h>
#include <ksdft/RDM1.h>
#include <ksdft/ExcManager.h>
#include <atoms/AtomSuperpositionFunction.h>
#include <utils/Point.h>
 
namespace dftefe
{
  namespace ksdft
  {
    template <typename ValueTypeBasisData,
              typename ValueTypeBasisCoeff,
              utils::MemorySpace memorySpace,
              size_type          dim>
    class ExchangeCorrelationFE
      : public Hamiltonian<ValueTypeBasisData, memorySpace>,
        public Energy<linearAlgebra::blasLapack::real_type<
          linearAlgebra::blasLapack::scalar_type<ValueTypeBasisData,
                                                 ValueTypeBasisCoeff>>>
    {
    public:
      using ValueType =
        linearAlgebra::blasLapack::scalar_type<ValueTypeBasisData,
                                               ValueTypeBasisCoeff>;
 
      using RealType = linearAlgebra::blasLapack::real_type<ValueType>;
 
      using Storage = utils::MemoryStorage<ValueType, memorySpace>;
 
    public:
      // No NLCC.
      ExchangeCorrelationFE(
        const std::string             xcType,
        RDM1<ValueType, memorySpace> &rdm1,
        std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
                        linAlgOpContext,
        const size_type cellBlockSize);
 
      // With NLCC. Core correction is added internally before every libxc call.
      ExchangeCorrelationFE(
        const std::string             xcType,
        RDM1<ValueType, memorySpace> &rdm1,
        std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
                        linAlgOpContext,
        const size_type cellBlockSize,
        std::shared_ptr<const atoms::AtomSphericalDataContainer>
                                         atomSphericalDataContainerPSP,
        const std::vector<std::string> & atomSymbolVec,
        const std::vector<utils::Point> &atomCoordinates);
 
      ~ExchangeCorrelationFE();
 
      void
      reinitBasis(RDM1<ValueType, memorySpace> &rdm1);
 
      void
      reinitField(RDM1<ValueType, memorySpace> &rdm1);
 
      void
      getLocal(Storage &cellWiseStorage) const override;
 
      void
      evalEnergy(RDM1<ValueType, memorySpace> &rdm1,
                 const utils::mpi::MPIComm &   comm);
 
      RealType
      getEnergy() const override;
 
      const quadrature::QuadratureValuesContainer<ValueType, memorySpace> &
      getFunctionalDerivative() const;
 
      void
      applyNonLocal(
        linearAlgebra::MultiVector<ValueTypeBasisCoeff, memorySpace> &X,
        linearAlgebra::MultiVector<ValueTypeBasisCoeff, memorySpace> &Y,
        bool updateGhostX,
        bool updateGhostY) const override;
 
      bool
      hasLocalComponent() const override;
 
      bool
      hasNonLocalComponent() const override;
 
      std::shared_ptr<const basis::FEBasisOperations<ValueTypeBasisCoeff,
                                                     ValueTypeBasisData,
                                                     memorySpace,
                                                     dim>>
      getHamiltonianFEBasisOperations() const;
 
      std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
      getLinAlgOpContext() const;
 
      ExcFamilyType
      getExcFamilyType() const;
 
    private:
      std::shared_ptr<
        quadrature::QuadratureValuesContainer<RealType, memorySpace>>
        d_xcPotentialQuadMemspace;
      // GGA only: returns the dim-component field
      // f_d = 2*(dEx/dσ_αα+dEc/dσ_αα)*∇ρ↑_d + (dEx/dσ_αβ+dEc/dσ_αβ)*∇ρ↓_d
      // used by getLocal to assemble ∫ f·∇(φ_iφ_j) dV
      std::shared_ptr<
        quadrature::QuadratureValuesContainer<RealType, memorySpace>>
        d_derExcWithSigmaTimesGradRhoQuadMemspace;
      std::shared_ptr<
        const basis::FEBasisDofHandler<ValueTypeBasisCoeff, memorySpace, dim>>
        d_feBasisDofHandler;
      std::shared_ptr<
        const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace>>
        d_feBasisDataStorage;
      std::shared_ptr<const basis::FEBasisOperations<ValueTypeBasisCoeff,
                                                     ValueTypeBasisData,
                                                     memorySpace,
                                                     dim>>
                      d_feBasisOp;
      RealType        d_energy;
      const size_type d_cellBlockSize;
      std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
        d_linAlgOpContext;
 
      ExcManager<memorySpace> d_excManager;
      mutable Storage         d_sigmaGradRhoCellStorage;
 
      std::shared_ptr<
        quadrature::QuadratureValuesContainer<RealType, memorySpaceHost>>
        d_coreCorrectionUPF;
      // GGA + NLCC: dim-component gradient ∇ρ_core at each quad point.
      std::shared_ptr<
        quadrature::QuadratureValuesContainer<RealType, memorySpaceHost>>
        d_coreCorrectionGradUPF;
 
    }; // end of class ExchangeCorrelationFE
  }    // end of namespace ksdft
} // end of namespace dftefe
#include <ksdft/ExchangeCorrelationFE.t.cpp>
#endif // dftefeExchangeCorrelationFE_h