RDM1Mixing.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 Avirup Sircar
 */
 
#ifndef dftefe_RDM1Mixing_h
#define dftefe_RDM1Mixing_h
 
#include <vector>
#include <set>
#include <unordered_map>
#include <memory>
#include <functional>
 
#include <ksdft/RDM1.h>
#include <ksdft/MixingScheme.h>
#include <utils/MemoryStorage.h>
#include <linearAlgebra/LinAlgOpContext.h>
#include <linearAlgebra/BlasLapack.h>
 
namespace dftefe
{
  namespace ksdft
  {
    template <typename ValueType, dftefe::utils::MemorySpace memorySpace>
    class RDM1Mixing : public RDM1<ValueType, memorySpace>
    {
    public:
      using RealType    = linearAlgebra::blasLapack::real_type<ValueType>;
      using AttrStorage = typename RDM1<ValueType, memorySpace>::AttrStorage;
 
    public:
      RDM1Mixing(MixingScheme<RealType, RealType> &mixingScheme,
                 const size_type                   mixingHistory,
                 const std::vector<RealType> &     jxwDataHost,
                 const double                      mixingParameter,
                 const bool                        isAdaptiveMixingParameter,
                 const double                      spinMixingEnhancementFactor,
                 const SpinMode                    spinMode,
                 const std::string &               xcType,
                 std::shared_ptr<
                   linearAlgebra::LinAlgOpContext<utils::MemorySpace::HOST>>
                                 linAlgOpContextHost,
                 const MPI_Comm &mpiCommDomain);
 
      virtual ~RDM1Mixing() = default;
 
      void
      setRDM1(std::shared_ptr<RDM1<ValueType, memorySpace>> rdm1);
 
      const RDM1<ValueType, memorySpace> &
      getRDM1() const;
 
      void
      mix();
 
      // ---- RDM1 interface ------------------------------------------------
 
      void
      getDescriptors(
        const std::set<DensityDescrAttr> &                 densityAttrs,
        const std::set<WfcDescrAttr> &                     wfcAttrs,
        std::unordered_map<DensityDescrAttr, AttrStorage> &densityAttrVals,
        std::unordered_map<WfcDescrAttr, AttrStorage> &wfcAttrVals) override;
 
      void
      setDescriptors(const std::unordered_map<DensityDescrAttr, AttrStorage>
                       &densityAttrVals,
                     const std::unordered_map<WfcDescrAttr, AttrStorage>
                       &wfcAttrVals) override;
 
      void
      getDensityObs(
        const std::set<DensityObsAttr> &densityObsAttrs,
        std::unordered_map<DensityObsAttr, std::vector<std::vector<double>>>
          &densityObsAttrVals) override;
 
      void
      setEvalDescrFlag(const bool evalFlag) override;
      SpinMode
      spinMode() const override;
      bool
      isSOC() const override;
      size_type
      getnKSOrbs() const override;
      std::vector<double>
      getkPointCoords() const override;
      std::vector<double>
      getkPointWeights() const override;
      std::unique_ptr<RDM1<ValueType, memorySpace>>
      clone() const override;
 
    private:
      std::weak_ptr<RDM1<ValueType, memorySpace>> d_rdm1Ptr;
 
      MixingScheme<RealType, RealType> &d_mixingScheme;
      size_type                         d_mixingHistory;
      size_type                         d_numElectrons;
      std::shared_ptr<linearAlgebra::LinAlgOpContext<utils::MemorySpace::HOST>>
                                             d_linAlgOpContextHost;
      std::reference_wrapper<const MPI_Comm> d_mpiCommDomain;
 
      AttrStorage d_densityInAttrVals;
      AttrStorage d_gradDensityInAttrVals;
    };
 
  } // namespace ksdft
} // namespace dftefe
#include "RDM1Mixing.t.cpp"
#endif // dftefe_RDM1Mixing_h