AtomSphericalDataPSP.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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 * 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.              *
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/*
 * @author Avirup Sircar
 */
 
#ifndef dftefeAtomSphericalDataPSP_h
#define dftefeAtomSphericalDataPSP_h
 
#include <utils/TypeConfig.h>
#include <atoms/SphericalData.h>
#include <atoms/AtomSphericalData.h>
#include <atoms/SphericalDataNumerical.h>
#include <atoms/SphericalDataMixed.h>
#include <utils/PointChargePotentialFunction.h>
#include <memory>
#include <unordered_map>
#include <map>
#include <libxml/parser.h>
#include <libxml/xpath.h>
#include <libxml/tree.h>
#include <libxml/xpathInternals.h>
#include <vector>
#include <string>
namespace dftefe
{
  namespace atoms
  {
    class AtomSphericalDataPSP : public AtomSphericalData
    {
    public:
      struct XPathInfo
      {
        xmlDocPtr   doc;
        std::string fileName;
        std::string xpath;
        std::string ns;
        std::string nsHRef;
      };
 
    public:
      AtomSphericalDataPSP(
        const std::string                 fileName,
        const std::vector<std::string> &  fieldNames,
        const std::vector<std::string> &  metadataNames,
        const SphericalHarmonicFunctions &sphericalHarmonicFunc);
 
      ~AtomSphericalDataPSP() = 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
      getSphericalDataFromXMLNode(
        std::vector<std::shared_ptr<SphericalData>> &sphericalDataVec,
        const std::vector<double> &                  radialPoints,
        XPathInfo &                                  xPathInfo,
        const std::string &                          fieldName,
        const SphericalHarmonicFunctions &           sphericalHarmonicFunc);
 
      std::string              d_fileName, d_rootElementName;
      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;
      double                                       d_zvalance;
      const double                                 d_PSPVLocalCutoff;
      int                                          d_lmax;
      int                                          d_numProj;
      std::shared_ptr<utils::ScalarSpatialFunctionReal>
        d_scalarSpatialFnAfterRadialGrid;
 
      std::vector<double>               d_radialPoints;
      const SphericalHarmonicFunctions &d_sphericalHarmonicFunc;
    };
  } // end of namespace atoms
} // end of namespace dftefe
#endif // dftefeAtomSphericalDataPSP_h