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pair_eam.h
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Sun, Nov 10, 06:16

pair_eam.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(eam,PairEAM)
#else
#ifndef LMP_PAIR_EAM_H
#define LMP_PAIR_EAM_H
#include <stdio.h>
#include "pair.h"
namespace LAMMPS_NS {
class PairEAM : public Pair {
public:
friend class FixSemiGrandCanonicalMC; // Alex Stukowski option
// public variables so USER-ATC package can access them
double cutmax;
// potentials as array data
int nrho,nr;
int nfrho,nrhor,nz2r;
double **frho,**rhor,**z2r;
int *type2frho,**type2rhor,**type2z2r;
// potentials in spline form used for force computation
double dr,rdr,drho,rdrho,rhomax;
double ***rhor_spline,***frho_spline,***z2r_spline;
PairEAM(class LAMMPS *);
virtual ~PairEAM();
virtual void compute(int, int);
void settings(int, char **);
virtual void coeff(int, char **);
void init_style();
double init_one(int, int);
double single(int, int, int, int, double, double, double, double &);
virtual int pack_forward_comm(int, int *, double *, int, int *);
virtual void unpack_forward_comm(int, int, double *);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
void swap_eam(double *, double **);
protected:
int nmax; // allocated size of per-atom arrays
double cutforcesq;
// per-atom arrays
double *rho,*fp;
// potentials as file data
int *map; // which element each atom type maps to
struct Funcfl {
char *file;
int nrho,nr;
double drho,dr,cut,mass;
double *frho,*rhor,*zr;
};
Funcfl *funcfl;
int nfuncfl;
struct Setfl {
char **elements;
int nelements,nrho,nr;
double drho,dr,cut;
double *mass;
double **frho,**rhor,***z2r;
};
Setfl *setfl;
struct Fs {
char **elements;
int nelements,nrho,nr;
double drho,dr,cut;
double *mass;
double **frho,***rhor,***z2r;
};
Fs *fs;
virtual void allocate();
virtual void array2spline();
void interpolate(int, double, double *, double **);
void grab(FILE *, int, double *);
virtual void read_file(char *);
virtual void file2array();
};
}
#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: Cannot open EAM potential file %s
The specified EAM potential file cannot be opened. Check that the
path and name are correct.
*/

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