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pair_buck_omp.h
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Wed, Oct 16, 13:46

pair_buck_omp.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(buck/omp,PairBuckOMP)
#else
#ifndef LMP_PAIR_BUCK_OMP_H
#define LMP_PAIR_BUCK_OMP_H
#include "pair_omp.h"
namespace LAMMPS_NS {
class PairBuckOMP : public PairOMP {
public:
PairBuckOMP(class LAMMPS *);
~PairBuckOMP();
virtual void compute(int, int);
virtual double single(int, int, int, int,
double, double, double, double &);
virtual void settings(int, char **);
virtual void coeff(int, char **);
virtual double init_one(int, int);
virtual void write_restart(FILE *);
virtual void read_restart(FILE *);
virtual void write_restart_settings(FILE *);
virtual void read_restart_settings(FILE *);
virtual double memory_usage();
protected:
template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void eval();
template <int NEWTON_PAIR> void eval_inner();
template <int NEWTON_PAIR> void eval_middle();
template <int EVFLAG, int EFLAG, int VFLAG, int NEWTON_PAIR>
void eval_outer();
private:
double cut_global;
double **cut;
double **a,**rho,**c;
double **rhoinv,**buck1,**buck2,**offset;
void allocate();
};
}
#endif
#endif

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