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pair_lj_cubic.h
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Sat, Feb 15, 08:56

pair_lj_cubic.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(lj/cubic,PairLJCubic)
#else
#ifndef LMP_PAIR_LJ_CUBIC_H
#define LMP_PAIR_LJ_CUBIC_H
#include "pair.h"
namespace LAMMPS_NS {
class PairLJCubic : public Pair {
public:
PairLJCubic(class LAMMPS *);
virtual ~PairLJCubic();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
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 &);
protected:
double **cut,**cut_inner,**cut_inner_sq;
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4;
void allocate();
};
namespace PairLJCubicConstants {
// LJ quantities scaled by epsilon and rmin = sigma*2^1/6
static const double RT6TWO = 1.1224621; // 2^1/6
static const double SS = 1.1086834; // inflection point (13/7)^1/6
static const double PHIS = -0.7869823; // energy at s
static const double DPHIDS = 2.6899009; // gradient at s
static const double A3 = 27.93357; // cubic coefficient
static const double SM = 1.5475375; // cubic cutoff = s*67/48
}
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
*/

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