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lammps/src/REAX/pair_reax.h
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pair_reax.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(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_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 *);
private:
double cutmax;
double rcutvsq,rcutbsq;
int iprune,ihb;
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[]);
void output_itemized_energy(double);
};
}
#endif
#endif
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