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pair_tersoff_mod_c.h
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Mon, May 20, 12:29

pair_tersoff_mod_c.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
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.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(tersoff/mod/c,PairTersoffMODC)
#else
#ifndef LMP_PAIR_TERSOFF_MOD_C_H
#define LMP_PAIR_TERSOFF_MOD_C_H
#include "pair_tersoff_mod.h"
namespace LAMMPS_NS {
class PairTersoffMODC : public PairTersoffMOD {
public:
PairTersoffMODC(class LAMMPS *lmp) : PairTersoffMOD(lmp) {};
~PairTersoffMODC() {}
protected:
void read_file(char *);
void repulsive(Param *, double, double &, int, double &);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Cannot open Tersoff potential file %s
The specified potential file cannot be opened. Check that the path
and name are correct.
E: Incorrect format in Tersoff potential file
Incorrect number of words per line in the potential file.
E: Illegal Tersoff parameter
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
The potential file has more than one entry for the same element.
E: Potential file is missing an entry
The potential file does not have a needed entry.
*/

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