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lammps/src/REAX/pair_reax.h
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pair_reax.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(reax,PairREAX)
#else
#ifndef LMP_PAIR_REAX_H
#define LMP_PAIR_REAX_H
#include "pair.h"
namespace LAMMPS_NS {
class PairREAX : public Pair {
public:
PairREAX(class LAMMPS *);
~PairREAX();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
double memory_usage();
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 *);
private:
double cutmax;
double rcutvsq,rcutbsq;
int iprune,ihb,ihbnew,itripstaball;
double hbcut,swb;
double swa;
double swc0, swc1, swc2, swc3, swc4, swc5, swc6, swc7;
double precision;
int packflag;
struct ff_params {
double rcutsq;
int np;
double *params;
};
ff_params *param_list;
int *map;
int nentries;
double chpot;
int *arow_ptr,*acol_ind;
double *ch,*elcvec;
double *rcg,*wcg,*pcg,*poldcg,*qcg;
double *aval;
int nmax,matmax;
void allocate();
void read_files(char *, char *);
void neigh_f2c(int, int *, int *, int **);
void neigh_c2f(int, int *, int *, int **);
void write_reax_positions();
void write_reax_vlist();
void read_reax_forces();
void read_reax_atom_virial();
void taper_setup();
double taper_E(const double &, const double &);
double taper_F(const double &, const double &);
void compute_charge(double &);
void sparse_product(const int &, const int &, const int &, double[],
int[], int[], double[], double[]);
void cg_solve(const int &, const int &, double[], int[],
int[], double[], double[]);
void charge_reax(const int &, const int &, double[],
double[], int[], int[], double[]);
};
}
#endif
#endif
/* ERROR/WARNING messages:
W: pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c
Self-explanatory.
E: Reax_defs.h setting for NATDEF is too small
Edit the setting in the ReaxFF library and re-compile the
library and re-build LAMMPS.
E: Reax_defs.h setting for NNEIGHMAXDEF is too small
Edit the setting in the ReaxFF library and re-compile the
library and re-build LAMMPS.
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 currently use pair reax with pair hybrid
This is not yet supported.
E: Pair style reax requires atom IDs
This is a requirement to use the ReaxFF potential.
E: Pair style reax requires newton pair on
This is a requirement to use the ReaxFF potential.
E: Pair style reax requires atom attribute q
The atom style defined does not have this attribute.
W: Not using real units with pair reax
This is most likely an error, unless you have created your own ReaxFF
parameter file in a different set of units.
E: Invalid REAX atom type
There is a mis-match between LAMMPS atom types and the elements
listed in the ReaxFF force field file.
*/
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