KohnShamOperatorContextFE.h

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 * Copyright (c) 2021.                                                        *
 * The Regents of the University of Michigan and DFT-EFE developers.          *
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 *   See the Lesser GNU General Public License for more details.              *
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/*
 * @author Avirup Sircar
 */
 
#ifndef dftefeKohnShamOperatorContextFE_h
#define dftefeKohnShamOperatorContextFE_h
 
#include <utils/MemorySpaceType.h>
#include <linearAlgebra/BlasLapackTypedef.h>
#include <linearAlgebra/LinAlgOpContext.h>
#include <linearAlgebra/MultiVector.h>
#include <linearAlgebra/OperatorContext.h>
#include <basis/FEBasisManager.h>
#include <ksdft/Hamiltonian.h>
#include <memory>
#include <variant>
#include <type_traits>
#include <ksdft/ElectrostaticONCVNonLocFE.h>
#include <ksdft/ElectrostaticExcFE.h>
#include <ksdft/KSAttributes.h>
 
namespace dftefe
{
  namespace ksdft
  {
    template <typename ValueTypeElectrostaticsCoeff,
              typename ValueTypeElectrostaticsBasis,
              typename ValueTypeWaveFunctionCoeff,
              typename ValueTypeWaveFunctionBasis,
              utils::MemorySpace memorySpace,
              size_type          dim>
    class KohnShamOperatorContextFE
      : public linearAlgebra::OperatorContext<
          linearAlgebra::blasLapack::scalar_type<ValueTypeElectrostaticsBasis,
                                                 ValueTypeWaveFunctionBasis>,
          linearAlgebra::blasLapack::scalar_type<ValueTypeElectrostaticsCoeff,
                                                 ValueTypeWaveFunctionCoeff>,
          memorySpace>
    {
    public:
      using ValueTypeOperator =
        linearAlgebra::blasLapack::scalar_type<ValueTypeElectrostaticsBasis,
                                               ValueTypeWaveFunctionBasis>;
      using ValueTypeOperand =
        linearAlgebra::blasLapack::scalar_type<ValueTypeElectrostaticsCoeff,
                                               ValueTypeWaveFunctionCoeff>;
 
      using ValueType =
        linearAlgebra::blasLapack::scalar_type<ValueTypeOperator,
                                               ValueTypeOperand>;
 
      using Storage = utils::MemoryStorage<ValueTypeOperator, memorySpace>;
 
      using HamiltonianPtrVariant = std::variant<
        std::shared_ptr<Hamiltonian<float, memorySpace>>,
        std::shared_ptr<Hamiltonian<double, memorySpace>>,
        std::shared_ptr<Hamiltonian<std::complex<float>, memorySpace>>,
        std::shared_ptr<Hamiltonian<std::complex<double>, memorySpace>>>;
 
    public:
      KohnShamOperatorContextFE(
        const basis::FEBasisManager<ValueTypeOperand,
                                    ValueTypeWaveFunctionBasis,
                                    memorySpace,
                                    dim> &        feBasisManager,
        const std::vector<HamiltonianPtrVariant> &hamiltonianComponentsVec,
        std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
                        linAlgOpContext,
        const size_type maxCellBlock,
        const size_type maxWaveFnBatch,
        const bool      useOptimizedImplement = true,
        const SpinMode  spinMode              = SpinMode::Unpolarized);
 
      ~KohnShamOperatorContextFE() = default;
 
      void
      reinit(const basis::FEBasisManager<ValueTypeOperand,
                                         ValueTypeWaveFunctionBasis,
                                         memorySpace,
                                         dim> &        feBasisManager,
             const std::vector<HamiltonianPtrVariant> &hamiltonianVec);
 
      void
      apply(linearAlgebra::MultiVector<ValueTypeOperand, memorySpace> &X,
            linearAlgebra::MultiVector<ValueType, memorySpace> &       Y,
            bool updateGhostX = false,
            bool updateGhostY = false) const override;
 
      const Storage &
      getHamiltonianInAllCells() const
      {
        return d_hamiltonianInAllCells;
      }
 
    private:
      const basis::FEBasisManager<ValueTypeOperand,
                                  ValueTypeWaveFunctionBasis,
                                  memorySpace,
                                  dim> *d_feBasisManager;
      Storage                           d_hamiltonianInAllCells;
      const size_type                   d_maxCellBlock;
      const size_type                   d_maxWaveFnBatch;
      std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
                                         d_linAlgOpContext;
      std::vector<HamiltonianPtrVariant> d_hamiltonianComponentsVec;
 
      mutable linearAlgebra::MultiVector<ValueTypeOperator, memorySpace>
        d_scratchNonLocPSPApply;
 
      const bool      d_useOptimizedImplement;
      const SpinMode  d_spinMode;
      const size_type d_S;
 
      mutable std::shared_ptr<
        utils::MemoryStorage<ValueTypeOperand, memorySpace>>
        d_XCellValues, d_YCellValues;
 
      mutable std::shared_ptr<
        const ElectrostaticONCVNonLocFE<ValueTypeElectrostaticsBasis,
                                        ValueTypeElectrostaticsCoeff,
                                        ValueTypeWaveFunctionBasis,
                                        ValueTypeWaveFunctionCoeff,
                                        memorySpace,
                                        dim>>
        d_electroONCVHamiltonian;
 
    }; // end of class KohnShamOperatorContextFE
  }    // end of namespace ksdft
} // end of namespace dftefe
#include <ksdft/KohnShamOperatorContextFE.t.cpp>
#endif // dftefeKohnShamOperatorContextFE_h