EnrichmentIdsPartition.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 Avirup Sircar
 */
 
#ifndef dftefeEnrichmentIdsPartition_h
#define dftefeEnrichmentIdsPartition_h
 
#include <utils/Point.h>
#include <utils/TypeConfig.h>
#include <set>
#include <string>
#include <vector>
#include <basis/AtomIdsPartition.h>
#include <atoms/AtomSphericalDataContainer.h>
#include <basis/EnrichmentIdsPartition.h>
#include <utils/Exceptions.h>
#include <utils/MPITypes.h>
#include <utils/MPIWrapper.h>
#include <map>
namespace dftefe
{
  namespace basis
  {
    struct EnrichmentIdAttribute
    {
      size_type atomId;
      size_type localIdInAtom;
    };
    template <unsigned int dim>
    class EnrichmentIdsPartition
    {
    public:
      EnrichmentIdsPartition(
        std::shared_ptr<const atoms::AtomSphericalDataContainer>
                                                     atomSphericalDataContainer,
        std::shared_ptr<const AtomIdsPartition<dim>> atomIdsPartition,
        const std::vector<std::string> &             atomSymbol,
        const std::vector<utils::Point> &            atomCoordinates,
        const std::string                            fieldName,
        const std::vector<double> &                  minbound,
        const std::vector<double> &                  maxbound,
        double                                       additionalCutoff,
        const std::vector<utils::Point> &            globalDomainBoundVec,
        const std::vector<bool> &                    isPeriodicFlags,
        const std::vector<std::vector<utils::Point>> &cellVerticesVector,
        const utils::mpi::MPIComm &                   comm);
 
      ~EnrichmentIdsPartition() = default;
 
      std::vector<global_size_type>
      newAtomIdToEnrichmentIdOffset() const;
 
      std::vector<std::vector<global_size_type>>
      overlappingEnrichmentIdsInCells() const;
 
      std::pair<global_size_type, global_size_type>
      locallyOwnedEnrichmentIds() const;
 
      std::vector<global_size_type>
      ghostEnrichmentIds() const;
 
      // Works with the global enrichmentid
 
      size_type
      getAtomId(const global_size_type enrichmentId) const;
 
      std::vector<size_type>
      getAtomIdsForLocalEnrichments() const;
 
      std::vector<std::string>
      getAtomSymbolsForLocalEnrichments() const;
 
      EnrichmentIdAttribute
      getEnrichmentIdAttribute(const global_size_type enrichmentId) const;
 
      size_type
      nEnrichmentIds(const size_type atomId) const;
 
      size_type
      nLocallyOwnedEnrichmentIds() const;
 
      size_type
      nLocalEnrichmentIds() const;
 
      global_size_type
      nTotalEnrichmentIds() const;
 
      std::shared_ptr<const AtomIdsPartition<dim>>
      getAtomIdsPartition() const;
 
      void
      modifyNumCellsOverlapWithEnrichments(
        const std::vector<std::vector<global_size_type>>
          &overlappingEnrichmentIdsInCells);
 
      // std::map<size_type, size_type>
      // enrichmentIdToNewAtomIdMap() const;
 
      // std::map<size_type, size_type>
      // enrichmentIdToQuantumIdMap() const;
 
    private:
      std::vector<global_size_type> d_newAtomIdToEnrichmentIdOffset;
      std::vector<std::vector<global_size_type>>
                                    d_overlappingEnrichmentIdsInCells;
      std::vector<global_size_type> d_enrichmentIdsInProcessor;
      std::pair<global_size_type, global_size_type> d_locallyOwnedEnrichmentIds;
      std::vector<global_size_type>                 d_ghostEnrichmentIds;
      std::unordered_map<global_size_type, size_type>
        d_enrichmentIdToOldAtomIdMap;
      std::unordered_map<global_size_type, size_type>
                             d_enrichmentIdToQuantumIdMap;
      std::vector<size_type> d_oldAtomIdsVec;
      const std::shared_ptr<const AtomIdsPartition<dim>> d_atomIdsPartition;
      const std::shared_ptr<const atoms::AtomSphericalDataContainer>
                                      d_atomSphericalDataContainer;
      std::string                     d_fieldName;
      const std::vector<std::string> &d_atomSymbol;
 
      std::vector<size_type>   d_atomIdsForLocalEnrichments;
      std::vector<std::string> d_atomSymbolsForLocalEnrichments;
 
      // std::vector<global_size_type> d_enrichmentIdsVec;
      // std::vector<size_type> d_oldAtomIdsFromEnrichIdsVec;
      // std::vector<size_type> d_quantumIdsFromEnrichIdsVec;
 
    }; // end of class EnrichmentIdsPartition
  }    // end of namespace basis
} // end of namespace dftefe
#include "EnrichmentIdsPartition.t.cpp"
#endif // dftefeEnrichement_h