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lammps/src/DIPOLE/pair_lj_cut_dipole_long.h
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pair_lj_cut_dipole_long.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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(lj/cut/dipole/long,PairLJCutDipoleLong)
#else
#ifndef LMP_PAIR_LJ_CUT_DIPOLE_LONG_H
#define LMP_PAIR_LJ_CUT_DIPOLE_LONG_H
#include "pair.h"
namespace LAMMPS_NS {
class PairLJCutDipoleLong : public Pair {
public:
double cut_coul;
double **sigma;
PairLJCutDipoleLong(class LAMMPS *);
~PairLJCutDipoleLong();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
void init_style();
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
private:
double cut_lj_global;
double **cut_lj,**cut_ljsq;
double cut_coulsq;
double **epsilon;
double **lj1,**lj2,**lj3,**lj4,**offset;
double g_ewald;
int ewald_order;
virtual void *extract(const char *, int &);
void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args in pair_style command
Self-explanatory.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair dipole/long requires atom attributes q, mu, torque
The atom style defined does not have these attributes.
E: Cannot (yet) use 'electron' units with dipoles
This feature is not yet supported.
E: Pair style requires a KSpace style
No kspace style is defined.
*/
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