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pair_adp.h
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Sun, Jul 7, 11:53

pair_adp.h
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/* ----------------------------------------------------------------------
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(adp,PairADP)
#else
#ifndef LMP_PAIR_ADP_H
#define LMP_PAIR_ADP_H
#include "pair.h"
namespace LAMMPS_NS {
class PairADP : public Pair {
public:
PairADP(class LAMMPS *);
virtual ~PairADP();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
int pack_comm(int, int *, double *, int, int *);
void unpack_comm(int, int, double *);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
protected:
int nmax; // allocated size of per-atom arrays
double cutforcesq,cutmax;
// per-atom arrays
double *rho,*fp;
double **mu, **lambda;
// potentials as array data
int nrho,nr;
int nfrho,nrhor,nz2r;
int nu2r, nw2r;
double **frho,**rhor,**z2r;
double **u2r, **w2r;
int *type2frho,**type2rhor,**type2z2r;
int **type2u2r,**type2w2r;
// potentials in spline form used for force computation
double dr,rdr,drho,rdrho;
double ***rhor_spline,***frho_spline,***z2r_spline;
double ***u2r_spline, ***w2r_spline;
// potentials as file data
int *map; // which element each atom type maps to
struct Setfl {
char **elements;
int nelements,nrho,nr;
double drho,dr,cut;
double *mass;
double **frho,**rhor,***z2r;
double ***u2r, ***w2r;
};
Setfl *setfl;
void allocate();
void array2spline();
void interpolate(int, double, double *, double **);
void grab(FILE *, int, double *);
void read_file(char *);
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: No matching element in ADP potential file
The ADP potential file does not contain elements that match the
requested elements.
E: Cannot open ADP potential file %s
The specified ADP potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect element names in ADP potential file
The element names in the ADP file do not match those requested.
*/

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