AtomSphericalDataEnrichmentJSON.h

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/******************************************************************************
 * Copyright (c) 2021.                                                        *
 * The Regents of the University of Michigan and DFT-EFE developers.          *
 *                                                                            *
 * This file is part of the DFT-EFE code.                                     *
 *                                                                            *
 * 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           *
 *   the License, or (at your option) any later version.                      *
 *                                                                            *
 * DFT-EFE is distributed in the hope that it will be useful, but             *
 *   WITHOUT ANY WARRANTY; without even the implied warranty                  *
 *   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.                     *
 *   See the Lesser GNU General Public License for more details.              *
 *                                                                            *
 * You should have received a copy of the GNU Lesser General Public           *
 *   License at the top level of DFT-EFE distribution.  If not, see           *
 *   <https://www.gnu.org/licenses/>.                                         *
 ******************************************************************************/
 
/*
 * @author Bikash Kanungo
 */
 
#ifndef dftefeAtomSphericalDataEnrichment_h
#define dftefeAtomSphericalDataEnrichment_h
 
#include <utils/TypeConfig.h>
#include <atoms/SphericalData.h>
#include <atoms/AtomSphericalData.h>
#include <memory>
#include <unordered_map>
#include <map>
#include <vector>
#include <string>
namespace dftefe
{
  namespace atoms
  {
    class AtomSphericalDataEnrichmentJSON : public AtomSphericalData
    {
    public:
      AtomSphericalDataEnrichmentJSON(
        const std::string                        fileName,
        const std::vector<std::string> &         fieldNames,
        const std::vector<std::string> &         metadataNames,
        const SphericalHarmonicFunctions &       sphericalHarmonicFunc,
        const std::map<std::string, std::string> additionalParams =
          std::map<std::string, std::string>());
 
      ~AtomSphericalDataEnrichmentJSON() = default;
 
      void
      addFieldName(const std::string fieldName) override;
 
      std::string
      getFileName() const override;
 
      std::vector<std::string>
      getFieldNames() const override;
 
      std::vector<std::string>
      getMetadataNames() const override;
 
      const std::vector<std::shared_ptr<SphericalData>> &
      getSphericalData(const std::string fieldName) const override;
 
      const std::shared_ptr<SphericalData>
      getSphericalData(const std::string       fieldName,
                       const std::vector<int> &qNumbers) const override;
 
      std::string
      getMetadata(const std::string metadataName) const override;
 
      size_type
      getQNumberID(const std::string       fieldName,
                   const std::vector<int> &qNumbers) const override;
 
      size_type
      nSphericalData(std::string fieldName) const override;
 
    private:
      void
      getSphericalDataFromJSON(
        std::vector<std::vector<double>> &radialValuesVec,
        std::vector<std::vector<int>> &   qNumVec,
        const std::vector<double> &       radialPoints,
        const std::string &               fieldName,
        const std::string &               fileName,
        std::vector<std::pair<int, int>> &nlPairs);
 
      void
      getCutoffs(std::vector<std::pair<double, double>> &cutOffInfoVec,
                 std::vector<std::vector<double>> &      radialValuesVec,
                 std::vector<std::vector<int>> &         qNumVec,
                 const std::vector<double> &             radialPoints,
                 const std::string &                     fieldName,
                 const std::string &                     fileName,
                 std::vector<std::pair<int, int>> &      nlPairs);
 
      std::vector<std::vector<double>> d_occupancies;
      std::vector<std::vector<double>> d_eigenValues;
 
      double      d_atomCharge;
      double      d_smearedCharge;
      std::string d_PSPorAE;
 
      std::string              d_fileName;
      std::vector<std::string> d_fieldNames;
      std::vector<std::string> d_metadataNames;
      std::unordered_map<std::string,
                         std::vector<std::shared_ptr<SphericalData>>>
        d_sphericalData;
      std::unordered_map<std::string, std::map<std::vector<int>, size_type>>
                                                   d_qNumbersToIdMap;
      std::unordered_map<std::string, std::string> d_metadata;
    };
  } // end of namespace atoms
} // end of namespace dftefe
#endif // dftefeAtomSphericalDataEnrichment_h