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lammps/src/MANYBODY/pair_eim.h
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pair_eim.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(eim,PairEIM)
#else
#ifndef LMP_PAIR_EIM_H
#define LMP_PAIR_EIM_H
#include <stdio.h>
#include "pair.h"
namespace LAMMPS_NS {
class PairEIM : public Pair {
public:
PairEIM(class LAMMPS *);
virtual ~PairEIM();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
protected:
double **cutforcesq,cutmax;
int nmax;
double *rho,*fp;
int rhofp;
int *map; // which element each atom type maps to
int nelements; // # of elements to read from potential file
char **elements; // element names
struct Setfl {
double division,rbig,rsmall;
int nr;
int *ielement,*tp;
double *mass,*negativity,*ra,*ri,*Ec,*q0;
double *rcutphiA,*rcutphiR,*Eb,*r0,*alpha,*beta,
*rcutq,*Asigma,*rq,*rcutsigma,*Ac,*zeta,
*rs;
double dr,cut;
double ***Fij,***Gij,***phiij;
double **cuts;
};
Setfl *setfl;
// potentials as array data
int nr;
int nFij,nGij,nphiij;
double **Fij,**Gij,**phiij;
int **type2Fij,**type2Gij,**type2phiij;
// potentials in spline form used for force computation
double dr,rdr;
double *negativity,*q0;
double ***Fij_spline,***Gij_spline,***phiij_spline;
void allocate();
void array2spline();
void interpolate(int, double, double *, double **, double);
int grabglobal(FILE *);
int grabsingle(FILE *, int);
int grabpair(FILE *, int, int);
double funccutoff(double, double, double);
double funcphi(int, int, double);
double funcsigma(int, int, double);
double funccoul(int, int, double);
void read_file(char *);
void deallocate_setfl();
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 EIM potential file %s
The specified EIM potential file cannot be opened. Check that the
path and name are correct.
E: Could not grab global entry from EIM potential file
Self-explanatory.
E: Could not grab element entry from EIM potential file
Self-explanatory
E: Could not grab pair entry from EIM potential file
Self-explanatory.
*/
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