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pair_morse_omp.h
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Created
Sat, Nov 9, 23:10
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1 KB
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text/x-c
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Mon, Nov 11, 23:10 (2 d)
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blob
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rLAMMPS lammps
pair_morse_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
(
morse
/
omp
,
PairMorse
)
#else
#ifndef LMP_PAIR_MORSE_OMP_H
#define LMP_PAIR_MORSE_OMP_H
#include "pair_omp.h"
namespace
LAMMPS_NS
{
class
PairMorseOMP
:
public
PairOMP
{
public:
PairMorseOMP
(
class
LAMMPS
*
);
~
PairMorseOMP
();
virtual
void
compute
(
int
,
int
);
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
single
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
&
);
virtual
double
memory_usage
();
protected:
template
<
int
EVFLAG
,
int
EFLAG
,
int
NEWTON_PAIR
>
void
eval
();
protected:
double
cut_global
;
double
**
cut
;
double
**
d0
,
**
alpha
,
**
r0
;
double
**
morse1
;
double
**
offset
;
void
allocate
();
};
}
#endif
#endif
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