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pair_eam_omp.h
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Sun, Jul 28, 11:21
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rLAMMPS lammps
pair_eam_omp.h
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/* -*- c++ -*- ----------------------------------------------------------
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
(
eam
/
omp
,
PairEAMOMP
)
#else
#ifndef LMP_PAIR_EAM_OMP_H
#define LMP_PAIR_EAM_OMP_H
#include "pair_omp.h"
namespace
LAMMPS_NS
{
class
PairEAMOMP
:
public
PairOMP
{
public:
double
cutforcesq
,
cutmax
;
// per-atom arrays
double
*
rho
,
*
fp
;
// potentials as array data
int
nrho
,
nr
;
int
nfrho
,
nrhor
,
nz2r
;
double
**
frho
,
**
rhor
,
**
z2r
;
int
*
type2frho
,
**
type2rhor
,
**
type2z2r
;
// potentials in spline form used for force computation
double
dr
,
rdr
,
drho
,
rdrho
;
double
***
rhor_spline
,
***
frho_spline
,
***
z2r_spline
;
PairEAMOMP
(
class
LAMMPS
*
);
virtual
~
PairEAMOMP
();
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
virtual
void
coeff
(
int
,
char
**
);
void
init_style
();
double
init_one
(
int
,
int
);
double
single
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
&
);
int
pack_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_comm
(
int
,
int
,
double
*
);
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
double
memory_usage
();
void
swap_eam
(
double
*
,
double
**
);
protected:
int
nmax
;
// allocated size of per-atom arrays
// potentials as file data
int
*
map
;
// which element each atom type maps to
struct
Funcfl
{
char
*
file
;
int
nrho
,
nr
;
double
drho
,
dr
,
cut
,
mass
;
double
*
frho
,
*
rhor
,
*
zr
;
};
Funcfl
*
funcfl
;
int
nfuncfl
;
struct
Setfl
{
char
**
elements
;
int
nelements
,
nrho
,
nr
;
double
drho
,
dr
,
cut
;
double
*
mass
;
double
**
frho
,
**
rhor
,
***
z2r
;
};
Setfl
*
setfl
;
struct
Fs
{
char
**
elements
;
int
nelements
,
nrho
,
nr
;
double
drho
,
dr
,
cut
;
double
*
mass
;
double
**
frho
,
***
rhor
,
***
z2r
;
};
Fs
*
fs
;
void
allocate
();
void
array2spline
();
void
interpolate
(
int
,
double
,
double
*
,
double
**
);
void
grab
(
FILE
*
,
int
,
double
*
);
template
<
int
EVFLAG
,
int
EFLAG
,
int
NEWTON_PAIR
>
void
eval
();
virtual
void
read_file
(
char
*
);
virtual
void
file2array
();
};
}
#endif
#endif
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