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pair_born_coul_wolf.h
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Fri, Aug 30, 18:11
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Sun, Sep 1, 18:11 (2 d)
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rLAMMPS lammps
pair_born_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(born/coul/wolf,PairBornCoulWolf)
#else
#ifndef LMP_PAIR_BORN_COUL_WOLF_H
#define LMP_PAIR_BORN_COUL_WOLF_H
#include "pair.h"
namespace LAMMPS_NS {
class PairBornCoulWolf : public Pair {
public:
PairBornCoulWolf(class LAMMPS *);
~PairBornCoulWolf();
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_lj_global;
double **cut_lj,**cut_ljsq;
double cut_coul,cut_coulsq;
double **a,**rho,**sigma,**c,**d;
double **rhoinv,**born1,**born2,**born3,**offset;
double alf,e_shift,f_shift;
void allocate();
};
}
#endif
#endif
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