RDM1FE.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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 *   See the Lesser GNU General Public License for more details.              *
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/*
 * @author Bikash Kanungo
 */
 
#ifndef dftefe_RDM1FE_h
#define dftefe_RDM1FE_h
 
// C++ standard libraries
#include <vector>
#include <set>
#include <utility>
#include <unordered_map>
#include <memory>
#include <ksdft/RDM1Spectral.h>
#include <ksdft/DensityCalculator.h>
#include <basis/FEBasisDataStorage.h>
#include <basis/FEBasisManager.h>
#include <linearAlgebra/LinAlgOpContext.h>
 
namespace dftefe
{
  namespace ksdft
  {
    template <typename ValueTypeBasisData,
              typename ValueTypeBasisCoeff,
              dftefe::utils::MemorySpace memorySpace,
              size_type                  dim>
    class RDM1FE
      : public RDM1Spectral<
          linearAlgebra::blasLapack::scalar_type<ValueTypeBasisData,
                                                 ValueTypeBasisCoeff>,
          memorySpace>
    {
    public:
      using ValueType =
        linearAlgebra::blasLapack::scalar_type<ValueTypeBasisData,
                                               ValueTypeBasisCoeff>;
      using AttrStorage = typename RDM1<ValueType, memorySpace>::AttrStorage;
 
    public:
      virtual ~RDM1FE() = default;
 
      RDM1FE(std::shared_ptr<
               const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace>>
                                               feBasisDataStorage,
             const basis::FEBasisManager<ValueTypeBasisCoeff,
                                         ValueTypeBasisData,
                                         memorySpace,
                                         dim> &feBMPsi,
             std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
                                        linAlgOpContext,
             const MPI_Comm &           mpiCommDomain,
             const size_type            cellBlockSize,
             const size_type            waveFuncBatchSize,
             const SpinMode             spinMode      = SpinMode::Unpolarized,
             const bool                 isSOC         = false,
             const std::vector<double> &kPointCoords  = std::vector<double>{},
             const std::vector<double> &kPointWeights = std::vector<double>{});
 
      void
      reinit(std::shared_ptr<
               const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace>>
                                               feBasisDataStorage,
             const basis::FEBasisManager<ValueTypeBasisCoeff,
                                         ValueTypeBasisData,
                                         memorySpace,
                                         dim> &feBMPsi);
 
      void
      setEvalDescrFlag(const bool evalFlag) override;
 
      void
      getDescriptors(
        const std::set<DensityDescrAttr> &                 densityAttrs,
        const std::set<WfcDescrAttr> &                     wfcAttrs,
        std::unordered_map<DensityDescrAttr, AttrStorage> &densityAttrVals,
        std::unordered_map<WfcDescrAttr, AttrStorage> &    wfcAttrVals);
 
      void
      setDescriptors(
        const std::unordered_map<DensityDescrAttr, AttrStorage>
          &                                                  densityAttrVals,
        const std::unordered_map<WfcDescrAttr, AttrStorage> &wfcAttrVals);
 
      void
      getDensityObs(
        const std::set<DensityObsAttr> &densityObsAttrs,
        std::unordered_map<DensityObsAttr, std::vector<std::vector<double>>>
          &densityObsAttrVals);
 
      bool
      isSpinPolarized() const;
 
      bool
      isNonCollinear() const;
 
      bool
      isSOC() const;
 
      size_type
      getnKSOrbs() const;
 
      std::vector<double>
      getkPointCoords() const;
 
      std::vector<double>
      getkPointWeights() const;
 
      std::unique_ptr<RDM1<ValueType, memorySpace>>
      clone() const;
 
      std::shared_ptr<
        const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace>>
      getFEBasisDataStorage() const;
 
      const basis::FEBasisManager<ValueTypeBasisCoeff,
                                  ValueTypeBasisData,
                                  memorySpace,
                                  dim> &
      getFEBasisManager() const;
 
    private:
      std::shared_ptr<
        const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace>>
                                        d_feBasisDataStorage;
      const basis::FEBasisManager<ValueTypeBasisCoeff,
                                  ValueTypeBasisData,
                                  memorySpace,
                                  dim> *d_feBMPsiPtr;
      std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
        d_linAlgOpContext;
      std::shared_ptr<DensityCalculator<ValueTypeBasisData,
                                        ValueTypeBasisCoeff,
                                        memorySpace,
                                        dim>>
        d_densCalc;
 
      std::vector<double>                               d_kPointCoords;
      std::vector<double>                               d_kPointWeights;
      bool                                              d_isSpinPolarized;
      bool                                              d_isNonCollinear;
      bool                                              d_isSOC;
      std::reference_wrapper<const MPI_Comm>            d_mpiCommDomain;
      size_type                                         d_cellBlockSize;
      size_type                                         d_waveFuncBatchSize;
      std::unordered_map<DensityDescrAttr, AttrStorage> d_densityAttrVals;
      std::unordered_map<WfcDescrAttr, AttrStorage>     d_wfcAttrVals;
    }; // end of RDM1FE class
 
  } // namespace ksdft
} // namespace dftefe
#include "RDM1FE.t.cpp"
#endif // dftefe_RDM1FE_h