Defaults.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 dftefeSphericalDataDefaults_h
#define dftefeSphericalDataDefaults_h
 
#include <utils/TypeConfig.h>
#include <map>
#include <vector>
 
namespace dftefe
{
  namespace atoms
  {
    class SphericalDataDefaults
    {
    public:
      //
      // The polar angle tolerance
      //
      static const double POL_ANG_TOL;
 
      //
      // The tolerance in the derivative calcuation of the
      // smooth cutoff function ananlytically
      //
      static const double CUTOFF_TOL;
 
      //
      // Tolerance to see if an atom is close to quadrature point for
      // cases where derivative at  theatom is not defined
      //
      static const double RADIUS_TOL;
 
      //
      // The spherical data are defined for a 3 dimensional case only for now.
      //
      static const size_type DEFAULT_DIM;
 
    }; // end of class SphericalDataDefaults
 
    class AtomSphDataPSPDefaults
    {
    public:
      //
      // lookup maps for upf file
      //
      static const std::map<std::string, std::string> UPF_PARENT_PATH_LOOKUP;
 
      static const std::vector<std::string> METADATANAMES;
 
    }; // end of class AtomSphDataPSPDefaults
 
  } // end of namespace atoms
} // end of namespace dftefe
#endif // dftefeSphericalDataDefaults_h