forked from lijiext/lammps
136 lines
3.2 KiB
C++
136 lines
3.2 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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PairStyle(eam,PairEAM)
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#else
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#ifndef LMP_PAIR_EAM_H
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#define LMP_PAIR_EAM_H
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#include "stdio.h"
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairEAM : public Pair {
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public:
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friend class FixSemiGrandCanonicalMC; // Alex Stukowski option
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// public variables so USER-ATC package can access them
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double cutmax;
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// potentials as array data
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int nrho,nr;
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int nfrho,nrhor,nz2r;
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double **frho,**rhor,**z2r;
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int *type2frho,**type2rhor,**type2z2r;
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// potentials in spline form used for force computation
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double dr,rdr,drho,rdrho,rhomax;
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double ***rhor_spline,***frho_spline,***z2r_spline;
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PairEAM(class LAMMPS *);
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virtual ~PairEAM();
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virtual void compute(int, int);
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void settings(int, char **);
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virtual void coeff(int, char **);
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void init_style();
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double init_one(int, int);
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double single(int, int, int, int, double, double, double, double &);
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virtual int pack_forward_comm(int, int *, double *, int, int *);
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virtual void unpack_forward_comm(int, int, double *);
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int pack_reverse_comm(int, int, double *);
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void unpack_reverse_comm(int, int *, double *);
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double memory_usage();
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void swap_eam(double *, double **);
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protected:
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int nmax; // allocated size of per-atom arrays
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double cutforcesq;
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// per-atom arrays
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double *rho,*fp;
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// potentials as file data
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int *map; // which element each atom type maps to
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struct Funcfl {
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char *file;
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int nrho,nr;
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double drho,dr,cut,mass;
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double *frho,*rhor,*zr;
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};
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Funcfl *funcfl;
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int nfuncfl;
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struct Setfl {
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char **elements;
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int nelements,nrho,nr;
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double drho,dr,cut;
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double *mass;
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double **frho,**rhor,***z2r;
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};
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Setfl *setfl;
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struct Fs {
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char **elements;
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int nelements,nrho,nr;
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double drho,dr,cut;
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double *mass;
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double **frho,***rhor,***z2r;
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};
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Fs *fs;
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virtual void allocate();
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virtual void array2spline();
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void interpolate(int, double, double *, double **);
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void grab(FILE *, int, double *);
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virtual void read_file(char *);
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virtual void file2array();
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Incorrect args for pair coefficients
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Self-explanatory. Check the input script or data file.
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E: Cannot open EAM potential file %s
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The specified EAM potential file cannot be opened. Check that the
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path and name are correct.
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*/
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