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pair_kolmogorov_crespi_z.h
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Fri, Nov 15, 20:49

pair_kolmogorov_crespi_z.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(kolmogorov/crespi/z,PairKolmogorovCrespiZ)
#else
#ifndef LMP_PAIR_KolmogorovCrespiZ_H
#define LMP_PAIR_KolmogorovCrespiZ_H
#include "pair.h"
namespace LAMMPS_NS {
class PairKolmogorovCrespiZ : public Pair {
public:
PairKolmogorovCrespiZ(class LAMMPS *);
virtual ~PairKolmogorovCrespiZ();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
protected:
int me;
struct Param {
double z0,C0,C2,C4,C,delta,lambda,A,S;
double delta2inv,z06;
int ielement,jelement;
};
Param *params; // parameter set for I-J interactions
char **elements; // names of unique elements
int **elem2param; // mapping from element pairs to parameters
int *map; // mapping from atom types to elements
int nelements; // # of unique elements
int nparams; // # of stored parameter sets
int maxparam; // max # of parameter sets
double cut_global;
double **cut;
double **offset;
void read_file( char * );
void allocate();
};
}
#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.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
*/

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