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pair_snap.h
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Wed, Sep 18, 13:18
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text/x-c++
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Fri, Sep 20, 13:18 (2 d)
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rLAMMPS lammps
pair_snap.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
(
snap
,
PairSNAP
)
#else
#ifndef LMP_PAIR_SNAP_H
#define LMP_PAIR_SNAP_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairSNAP
:
public
Pair
{
public:
PairSNAP
(
class
LAMMPS
*
);
~
PairSNAP
();
void
compute
(
int
,
int
);
void
compute_regular
(
int
,
int
);
void
compute_optimized
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
void
init_style
();
double
init_one
(
int
,
int
);
double
memory_usage
();
protected:
int
ncoeff
;
double
**
bvec
,
***
dbvec
;
class
SNA
**
sna
;
int
nmax
;
int
nthreads
;
void
allocate
();
void
read_files
(
char
*
,
char
*
);
inline
int
equal
(
double
*
x
,
double
*
y
);
inline
double
dist2
(
double
*
x
,
double
*
y
);
double
extra_cutoff
();
void
load_balance
();
void
set_sna_to_shared
(
int
snaid
,
int
i
);
void
build_per_atom_arrays
();
int
schedule_user
;
double
schedule_time_guided
;
double
schedule_time_dynamic
;
int
ncalls_neigh
;
int
do_load_balance
;
int
ilistmask_max
;
int
*
ilistmask
;
int
ghostinum
;
int
ghostilist_max
;
int
*
ghostilist
;
int
ghostnumneigh_max
;
int
*
ghostnumneigh
;
int
*
ghostneighs
;
int
*
ghostfirstneigh
;
int
ghostneighs_total
;
int
ghostneighs_max
;
int
use_optimized
;
int
use_shared_arrays
;
int
i_max
;
int
i_neighmax
;
int
i_numpairs
;
int
**
i_pairs
;
double
***
i_rij
;
int
**
i_inside
;
double
**
i_wj
;
double
**
i_rcutij
;
int
*
i_ninside
;
double
****
i_uarraytot_r
,
****
i_uarraytot_i
;
double
******
i_zarray_r
,
******
i_zarray_i
;
// timespec starttime, endtime;
double
timers
[
4
];
double
gamma
;
double
rcutmax
;
// max cutoff for all elements
int
nelements
;
// # of unique elements
char
**
elements
;
// names of unique elements
double
*
radelem
;
// element radii
double
*
wjelem
;
// elements weights
double
**
coeffelem
;
// element bispectrum coefficients
int
*
map
;
// mapping from atom types to elements
int
twojmax
,
diagonalstyle
,
switchflag
;
double
rcutfac
,
rfac0
,
rmin0
,
wj1
,
wj2
;
int
rcutfacflag
,
twojmaxflag
;
// flags for required parameters
int
gammaoneflag
;
// 1 if parameter gamma is 1
};
}
#endif
#endif
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