pair_hdnnp.h

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/* -*- c++ -*- ----------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   https://www.lammps.org/ Sandia National Laboratories
   LAMMPS development team: developers@lammps.org
 
   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under
   the GNU General Public License.
 
   This file initially came from n2p2 (https://github.com/CompPhysVienna/n2p2)
   Copyright (2018) Andreas Singraber (University of Vienna)
 
   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
 
/* ----------------------------------------------------------------------
   Contributing author: Andreas Singraber
------------------------------------------------------------------------- */
 
#ifdef PAIR_CLASS
// clang-format off
PairStyle(hdnnp,PairHDNNP);
// clang-format on
#else
 
#ifndef LMP_PAIR_HDNNP_H
#define LMP_PAIR_HDNNP_H
 
#include "pair.h"
 
namespace nnp {
class InterfaceLammps;
}
 
namespace LAMMPS_NS {
 
class PairHDNNP : public Pair {
 
 public:
  PairHDNNP(class LAMMPS *);
  ~PairHDNNP() override;
  void compute(int, int) override;
  void settings(int, char **) override;
  void coeff(int, char **) override;
  void init_style() override;
  double init_one(int, int) override;
 
 protected:
  virtual void allocate();
  void transferNeighborList();
  void handleExtrapolationWarnings();
 
  bool showew;
  bool resetew;
  int showewsum;
  int maxew;
  long numExtrapolationWarningsTotal;
  long numExtrapolationWarningsSummary;
  double cflength;
  double cfenergy;
  double maxCutoffRadius;
  char *directory;
  std::string emap;
  nnp::InterfaceLammps *interface;
};
 
}    // namespace LAMMPS_NS
 
#endif
#endif