AtomSphericalDataContainer.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 dftefeAtomSphericalDataContainer_h
#define dftefeAtomSphericalDataContainer_h
 
#include <utils/TypeConfig.h>
#include <unordered_map>
#include <map>
#include <string>
#include <utils/Spline.h>
#include <memory>
#include <atoms/AtomSphericalData.h>
#include <atoms/SphericalData.h>
#include <atoms/SphericalHarmonicFunctions.h>
namespace dftefe
{
  namespace atoms
  {
    enum class AtomSphericalDataType
    {
      ENRICHMENT,
      PSEUDOPOTENTIAL,
    };
    class AtomSphericalDataContainer
    {
    public:
      AtomSphericalDataContainer(
        const AtomSphericalDataType &             atomSphericalDataType,
        const std::map<std::string, std::string> &atomSymbolToFilename,
        const std::vector<std::string> &          fieldNames,
        const std::vector<std::string> &          metadataNames,
        const std::map<std::string, std::string>  additionalParams =
          std::map<std::string, std::string>(), // additionalParams["rcSmear"]
        const bool isSplineHarmonicEval = true);
 
      AtomSphericalDataContainer(
        const std::map<std::string,
                       std::map<std::string, std::vector<std::vector<int>>>>
          &atomSymbolToFieldToQuantumNumVec,
        const std::map<
          std::string,
          std::map<
            std::string,
            std::vector<std::shared_ptr<utils::ScalarSpatialFunctionReal>>>>
          &atomSymbolToFieldToScalarSpatialFnRealVec,
        const std::vector<std::string> &fieldNames,
        const bool                      isSplineHarmonicEval = true);
 
      ~AtomSphericalDataContainer() = default;
 
      void
      addFieldName(const std::string fieldName);
 
      const std::vector<std::string> &
      getFieldNames();
 
      const std::vector<std::string> &
      getMetadataNames();
 
      const std::vector<std::shared_ptr<SphericalData>> &
      getSphericalData(std::string       atomSymbol,
                       const std::string fieldName) const;
 
 
      const std::shared_ptr<SphericalData>
      getSphericalData(std::string             atomSymbol,
                       const std::string       fieldName,
                       const std::vector<int> &qNumbers) const;
 
      std::string
      getMetadata(std::string atomSymbol, std::string metadataName) const;
 
      size_type
      nSphericalData(std::string atomSymbol, std::string fieldName) const;
 
      std::vector<std::vector<int>>
      getQNumbers(std::string atomSymbol, const std::string fieldName) const;
 
      size_type
      getQNumberID(std::string             atomSymbol,
                   const std::string       fieldName,
                   const std::vector<int> &qNumbers) const;
 
      std::map<std::string, std::string>
      atomSymbolToFileMap() const; // Name is fine ??
      // added a d_atomSymbolToFilename return function
 
    private:
      std::map<std::string, std::string> d_atomSymbolToFilename;
      std::vector<std::string>           d_fieldNames;
      std::vector<std::string>           d_metadataNames;
      std::unordered_map<std::string, std::shared_ptr<AtomSphericalData>>
        d_mapAtomSymbolToAtomSphericalData;
 
      std::shared_ptr<const SphericalHarmonicFunctions>
                 d_SphericalHarmonicFunctions;
      const bool d_isAssocLegendreSplineEval;
 
    }; // end of class AtomSphericalDataContainer
  }    // end of namespace atoms
} // end of namespace dftefe
#endif // dftefeAtomSphericalDataContainer_h