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           *
 *   published by the Free Software Foundation, either version 3 of           *
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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 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 RDM1Spectral : public RDM1<ValueType, memorySpace>
    {
    public:
      using AttrStorage = typename RDM1<ValueType, memorySpace>::AttrStorage;
 
    public:
      RDM1Spectral();
      virtual ~RDM1Spectral() = default;
 
      void
      setSpectral(
        std::unique_ptr<linearAlgebra::MultiVector<ValueType, memorySpace>>
                                                ksOrbitals,
        const std::vector<std::vector<double>> &occupancies,
        const size_type                         nKSOrbs);
 
      void
      getSpectral(
        std::unique_ptr<linearAlgebra::MultiVector<ValueType, memorySpace>>
          &                               ksOrbitals,
        std::vector<std::vector<double>> &occupancies,
        size_type &                       nKSOrbs);
 
      bool
      getKSSetFlag() const;
 
    protected:
      std::unique_ptr<linearAlgebra::MultiVector<ValueType, memorySpace>>
                                       d_ksOrbs;
      size_type                        d_nKSOrbs;
      std::vector<std::vector<double>> d_occupancies;
      bool                             d_ksSetFlag;
      bool                             d_evalFlag;
    };
 
  } // namespace ksdft
} // namespace dftefe
#include "RDM1Spectral.t.cpp"
#endif // dftefe_RDM1Spectral_h