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pair_coul_wolf.h
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Thu, Jun 27, 00:14
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Sat, Jun 29, 00:14 (2 d)
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rLAMMPS lammps
pair_coul_wolf.h
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/* ----------------------------------------------------------------------
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(coul/wolf,PairCoulWolf)
#else
#ifndef LMP_PAIR_COUL_WOLF_H
#define LMP_PAIR_COUL_WOLF_H
#include "pair.h"
namespace LAMMPS_NS {
class PairCoulWolf : public Pair {
public:
PairCoulWolf(class LAMMPS *);
~PairCoulWolf();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &);
private:
double cut_coul,cut_coulsq;
double alf,e_shift,f_shift;
void allocate();
};
}
#endif
#endif
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