AtomTCIASpline.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             *
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 *   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 dftefeAtomTCIASpline_h
#define dftefeAtomTCIASpline_h
 
#include <string>
#include <unordered_map>
#include <utils/Spline.h>
#include <unordered_map>
#include <list>
#include <memory>
#include <string>
#include <vector>
#include <stdexcept>
#include <utils/TypeConfig.h>
namespace dftefe
{
  namespace atoms
  {
    struct TCIADataParams
    {
      std::string folderName;
      std::string outFilePrefix;
    };
 
    class AtomTCIASpline
    {
    public:
      AtomTCIASpline(const std::string &            fieldName,
                     const TCIADataParams &         params,
                     const std::vector<std::string> atomSymbols,
                     const std::vector<std::string> tciTypes = {"S"},
                     const size_type                maxPairs = 1000);
 
      ~AtomTCIASpline() = default;
 
      utils::Spline *
      getSpline(const std::string &atomCombination, const std::string tciType);
 
      double
      maxRadialGrid();
 
      double
      smearedChargeRadius();
 
      double
      smearedChargeRadiusZZCorr();
 
      std::string
      getVLocInfo(std::string atomSymbol, std::string paramName);
 
    private:
      bool
      loadAtomCombination(const std::string &               atomCombination,
                          std::vector<std::vector<double>> &values);
      void
      evictIfNeeded();
      void
      touch(const std::string &key);
 
      std::unordered_map<std::string, int> d_tciTypeToIndex;
 
      std::unordered_map<std::string,
                         std::vector<std::unique_ptr<utils::Spline>>>
                                     d_cache;
      const TCIADataParams           d_tciaparams;
      std::vector<double>            d_dgrid;
      size_type                      d_maxSize;
      std::string                    d_fieldName;
      const std::vector<std::string> d_tciTypes;
      double                         d_rcSmear;
      double                         d_rcSmearZZCorr;
      std::unordered_map<std::string,
                         std::unordered_map<std::string, std::string>>
        d_vLocParams;
 
      // LRU bookkeeping
      std::list<std::string> d_lruList; // front = most recent, back = least
      std::unordered_map<std::string, std::list<std::string>::iterator>
        d_keyToIter;
 
    }; // end of class AtomTCIASpline
  }    // end of namespace atoms
} // end of namespace dftefe
#endif // dftefeAtomTCIASpline_h