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pair_lj_cut_dipole_long.h
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Mon, Jun 10, 01:09
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rLAMMPS lammps
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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