KohnShamOperatorContextFE.h

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 * Copyright (c) 2021.                                                        *
 * The Regents of the University of Michigan and DFT-EFE developers.          *
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 * This file is part of the DFT-EFE code.                                     *
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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>
 
namespace dftefe
{
  namespace ksdft
  {
    template <typename ValueTypeOperator,
              typename ValueTypeOperand,
              typename ValueTypeBasisData,
              utils::MemorySpace memorySpace,
              size_type          dim>
    class KohnShamOperatorContextFE
      : public linearAlgebra::
          OperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>
    {
    public:
      using ValueType =
        linearAlgebra::blasLapack::scalar_type<ValueTypeOperator,
                                               ValueTypeOperand>;
 
      using Storage = utils::MemoryStorage<ValueTypeOperator, memorySpace>;
 
      using HamiltonianPtrVariant =
        std::variant<Hamiltonian<float, memorySpace> *,
                     Hamiltonian<double, memorySpace> *,
                     Hamiltonian<std::complex<float>, memorySpace> *,
                     Hamiltonian<std::complex<double>, memorySpace> *>;
 
    public:
      KohnShamOperatorContextFE(
        const basis::
          FEBasisManager<ValueTypeOperand, ValueTypeBasisData, memorySpace, dim>
            &                                        feBasisManager,
        std::vector<HamiltonianPtrVariant>           hamiltonianComponentsVec,
        linearAlgebra::LinAlgOpContext<memorySpace> &linAlgOpContext,
        const size_type                              maxCellBlock,
        const size_type                              maxWaveFnBatch);
 
      ~KohnShamOperatorContextFE() = default;
 
      void
      reinit(const basis::FEBasisManager<ValueTypeOperand,
                                         ValueTypeBasisData,
                                         memorySpace,
                                         dim> & feBasisManager,
             std::vector<HamiltonianPtrVariant> hamiltonianVec);
 
      void
      apply(linearAlgebra::MultiVector<ValueTypeOperand, memorySpace> &X,
            linearAlgebra::MultiVector<ValueType, memorySpace> &       Y,
            bool updateGhostX = false,
            bool updateGhostY = false) const override;
 
    private:
      const basis::
        FEBasisManager<ValueTypeOperand, ValueTypeBasisData, memorySpace, dim>
          *                                       d_feBasisManager;
      Storage                                     d_hamiltonianInAllCells;
      const size_type                             d_maxCellBlock;
      const size_type                             d_maxWaveFnBatch;
      linearAlgebra::LinAlgOpContext<memorySpace> d_linAlgOpContext;
    }; // end of class KohnShamOperatorContextFE
  }    // end of namespace ksdft
} // end of namespace dftefe
#include <ksdft/KohnShamOperatorContextFE.t.cpp>
#endif // dftefeKohnShamOperatorContextFE_h