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pair_airebo_omp.h
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Thu, Nov 7, 18:19

pair_airebo_omp.h

/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(airebo/omp,PairAIREBOOMP)
#else
#ifndef LMP_PAIR_AIREBO_OMP_H
#define LMP_PAIR_AIREBO_OMP_H
#include "pair_airebo.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairAIREBOOMP : public PairAIREBO, public ThrOMP {
public:
PairAIREBOOMP(class LAMMPS *);
virtual void compute(int, int);
virtual double memory_usage();
protected:
double bondorder_thr(int i, int j, double rij[3], double rijmag,
double VA, int vflag_atom, ThrData * const thr);
double bondorderLJ_thr(int i, int j, double rij[3], double rijmag,
double VA, double rij0[3], double rijmag0,
int vflag_atom, ThrData * const thr);
void FREBO_thr(int ifrom, int ito, int evflag, int eflag,
int vflag_atom, ThrData * const thr);
void FLJ_thr(int ifrom, int ito, int evflag, int eflag,
int vflag_atom, ThrData * const thr);
void TORSION_thr(int ifrom, int ito, int evflag, int eflag, ThrData * const thr);
void REBO_neigh_thr();
};
}
#endif
#endif

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