KineticFE.h

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/******************************************************************************
 * Copyright (c) 2021.                                                        *
 * The Regents of the University of Michigan and DFT-EFE developers.          *
 *                                                                            *
 * This file is part of the DFT-EFE code.                                     *
 *                                                                            *
 * DFT-EFE is free software: you can redistribute it and/or modify            *
 *   it under the terms of the Lesser GNU General Public License as           *
 *   published by the Free Software Foundation, either version 3 of           *
 *   the License, or (at your option) any later version.                      *
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 * DFT-EFE is distributed in the hope that it will be useful, but             *
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 *   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.                     *
 *   See the Lesser GNU General Public License for more details.              *
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/*
 * @author Avirup Sircar
 */
 
#ifndef dftefeKineticFE_h
#define dftefeKineticFE_h
 
#include <linearAlgebra/MultiVector.h>
#include <ksdft/Hamiltonian.h>
#include <ksdft/Energy.h>
#include <basis/FEBasisDataStorage.h>
#include <electrostatics/LaplaceOperatorContextFE.h>
#include <basis/FEBasisOperations.h>
#include <basis/FEBasisDofHandler.h>
#include <ksdft/KSAttributes.h>
#include <ksdft/HamiltonianSpinBlockCopyKernels.h>
 
namespace dftefe
{
  namespace ksdft
  {
    template <typename ValueTypeBasisData,
              typename ValueTypeBasisCoeff,
              utils::MemorySpace memorySpace,
              size_type          dim>
    class KineticFE
      : 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<ValueTypeBasisData, memorySpace>;
 
    public:
      KineticFE(
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace>>
          feBasisDataStorage,
        std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
                        linAlgOpContext,
        const size_type maxCellBlock,
        const size_type waveFuncBatchSize,
        SpinMode        spinMode = SpinMode::Unpolarized);
 
      ~KineticFE() = default;
 
      void
      reinit(std::shared_ptr<
             const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace>>
               feBasisDataStorage);
 
      void
      getLocal(Storage &cellWiseStorage) const override;
      void
      evalEnergy(const std::vector<RealType> &                  occupation,
                 const basis::FEBasisManager<ValueTypeBasisCoeff,
                                             ValueTypeBasisData,
                                             memorySpace,
                                             dim> &             feBMPsi,
                 const linearAlgebra::MultiVector<ValueTypeBasisCoeff,
                                                  memorySpace> &waveFunc);
      RealType
      getEnergy() const override;
 
      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;
 
    private:
      std::shared_ptr<
        const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace>>
        d_feBasisDataStorage;
      std::shared_ptr<basis::FEBasisOperations<ValueTypeBasisCoeff,
                                               ValueTypeBasisData,
                                               memorySpace,
                                               dim>>
                      d_feBasisOp;
      RealType        d_energy;
      const size_type d_maxCellBlock, d_waveFuncBatchSize;
      std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
        d_linAlgOpContext;
      // quadrature::QuadratureValuesContainer<ValueType, memorySpace>
      // *d_gradPsi;
      std::shared_ptr<Storage> d_cellWiseStorageKineticEnergy;
 
      SpinMode               d_spinMode;
      size_type              d_S;
      SpinStorageLayout      d_layout;
      std::vector<size_type> d_numCellDofs;
      size_type              d_basisOverlapSize;
 
      std::shared_ptr<linearAlgebra::MultiVector<ValueType, memorySpace>>
        d_psiBatchSmall, d_psiBatch, d_YBatch, d_YBatchSmall;
      std::shared_ptr<const utils::mpi::MPIPatternP2P<memorySpace>>
        d_mpiPatternP2P;
 
      std::shared_ptr<
        electrostatics::LaplaceOperatorContextFE<ValueTypeBasisData,
                                                 ValueTypeBasisCoeff,
                                                 memorySpace,
                                                 dim>>
        d_laplaceOp;
 
    }; // end of class KineticFE
  }    // end of namespace ksdft
} // end of namespace dftefe
#include <ksdft/KineticFE.t.cpp>
#endif // dftefeKineticFE_h