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pair_buck_coul.h
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Fri, Nov 8, 17:38

pair_buck_coul.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/coul,PairBuckCoul)
#else
#ifndef LMP_PAIR_BUCK_COUL_H
#define LMP_PAIR_BUCK_COUL_H
#include "pair.h"
namespace LAMMPS_NS {
class PairBuckCoul : public Pair {
public:
double cut_coul;
PairBuckCoul(class LAMMPS *);
~PairBuckCoul();
virtual void compute(int, int);
virtual void settings(int, char **);
void coeff(int, char **);
void init_style();
void init_list(int, class NeighList *);
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &);
void *extract(char *, int &);
void compute_inner();
void compute_middle();
void compute_outer(int, int);
protected:
double cut_buck_global;
double **cut_buck, **cut_buck_read, **cut_bucksq;
double cut_coulsq;
double **buck_a_read, **buck_a, **buck_c_read, **buck_c;
double **buck1, **buck2, **buck_rho_read, **buck_rho, **rhoinv, **offset;
double *cut_respa;
double g_ewald;
int ewald_order, ewald_off;
double tabinnersq;
double *rtable, *drtable, *ftable, *dftable, *ctable, *dctable;
double *etable, *detable, *ptable, *dptable, *vtable, *dvtable;
int ncoulshiftbits, ncoulmask;
void options(char **arg, int order);
void allocate();
void init_tables();
void free_tables();
};
}
#endif
#endif

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