RDM1Spectral.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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 * DFT-EFE is free software: you can redistribute it and/or modify            *
 *   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 Bikash Kanungo
 */
 
#ifndef dftefe_RDM1Spectral_h
#define dftefe_RDM1Spectral_h
 
#include <vector>
#include <memory>
#include <ksdft/RDM1.h>
#include <linearAlgebra/MultiVector.h>
 
namespace dftefe
{
  namespace ksdft
  {
    template <typename ValueType, dftefe::utils::MemorySpace memorySpace>
    class RDM1Access;
 
    template <typename ValueType, dftefe::utils::MemorySpace memorySpace>
    struct SpectralRep
    {
      std::unique_ptr<linearAlgebra::MultiVector<ValueType, memorySpace>>
                          ksOrbs;
      std::vector<double> occupancies;
      size_type           nKSOrbs;
    };
 
    template <typename ValueType, dftefe::utils::MemorySpace memorySpace>
    class RDM1Spectral : public RDM1<ValueType, memorySpace>
    {
    public:
      using AttrStorage = typename RDM1<ValueType, memorySpace>::AttrStorage;
 
    public:
      RDM1Spectral();
      virtual ~RDM1Spectral() = default;
 
      void
      setSpectral(
        std::unique_ptr<SpectralRep<ValueType, memorySpace>> spectral);
 
      const SpectralRep<ValueType, memorySpace> &
      getSpectral() const;
 
      RDM1Access<ValueType, memorySpace>
      getAccess();
 
      bool
      isSpectralSet() const;
 
    protected:
      std::unique_ptr<SpectralRep<ValueType, memorySpace>> d_spectral;
      bool                                                 d_evalFlag;
    };
 
    template <typename ValueType, dftefe::utils::MemorySpace memorySpace>
    class RDM1Access
    {
      RDM1Spectral<ValueType, memorySpace> *               d_owner;
      std::unique_ptr<SpectralRep<ValueType, memorySpace>> d_spectral;
 
    public:
      RDM1Access(RDM1Spectral<ValueType, memorySpace> *               owner,
                 std::unique_ptr<SpectralRep<ValueType, memorySpace>> spectral);
 
      RDM1Access(const RDM1Access &) = delete;
      RDM1Access &
      operator=(const RDM1Access &) = delete;
 
      RDM1Access(RDM1Access &&other) noexcept;
 
      ~RDM1Access();
 
      void
      returnBack();
 
      SpectralRep<ValueType, memorySpace> &
      getSpectral();
    };
 
  } // namespace ksdft
} // namespace dftefe
#include "RDM1Spectral.t.cpp"
#endif // dftefe_RDM1Spectral_h