86 lines
2.2 KiB
C++
86 lines
2.2 KiB
C++
/* -*- 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(zbl,PairZBL)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_PAIR_ZBL_H
|
|
#define LMP_PAIR_ZBL_H
|
|
|
|
#include "pair.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class PairZBL : public Pair {
|
|
public:
|
|
PairZBL(class LAMMPS *);
|
|
virtual ~PairZBL();
|
|
virtual void compute(int, int);
|
|
void settings(int, char **);
|
|
void coeff(int, char **);
|
|
virtual void init_style();
|
|
virtual double init_one(int, int);
|
|
double single(int, int, int, int, double, double, double, double &);
|
|
|
|
protected:
|
|
double cut_global, cut_inner;
|
|
double cut_globalsq, cut_innersq;
|
|
double *z;
|
|
double **d1a,**d2a,**d3a,**d4a,**zze;
|
|
double **sw1,**sw2,**sw3,**sw4,**sw5;
|
|
|
|
virtual void allocate();
|
|
double e_zbl(double, int, int);
|
|
double dzbldr(double, int, int);
|
|
double d2zbldr2(double, int, int);
|
|
void set_coeff(int, int, double, double);
|
|
};
|
|
|
|
namespace PairZBLConstants {
|
|
|
|
// ZBL constants
|
|
|
|
static const double pzbl = 0.23;
|
|
static const double a0 = 0.46850;
|
|
static const double c1 = 0.02817;
|
|
static const double c2 = 0.28022;
|
|
static const double c3 = 0.50986;
|
|
static const double c4 = 0.18175;
|
|
static const double d1 = 0.20162;
|
|
static const double d2 = 0.40290;
|
|
static const double d3 = 0.94229;
|
|
static const double d4 = 3.19980;
|
|
}
|
|
|
|
}
|
|
|
|
#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.
|
|
|
|
*/
|