Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F82324988
pair_lj_long_coul_long_opt.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Tue, Sep 10, 18:50
Size
32 KB
Mime Type
text/x-c
Expires
Thu, Sep 12, 18:50 (2 d)
Engine
blob
Format
Raw Data
Handle
20397802
Attached To
rLAMMPS lammps
pair_lj_long_coul_long_opt.cpp
View Options
/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
OPT version: Wayne Mitchell (Loyola University New Orleans)
------------------------------------------------------------------------- */
#include "math.h"
#include "pair_lj_long_coul_long_opt.h"
#include "atom.h"
#include "force.h"
#include "neigh_list.h"
#include "math_vector.h"
using
namespace
LAMMPS_NS
;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
/* ---------------------------------------------------------------------- */
PairLJLongCoulLongOpt
::
PairLJLongCoulLongOpt
(
LAMMPS
*
lmp
)
:
PairLJLongCoulLong
(
lmp
)
{
respa_enable
=
1
;
}
/* ---------------------------------------------------------------------- */
void
PairLJLongCoulLongOpt
::
compute
(
int
eflag
,
int
vflag
)
{
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
vflag_fdotr
=
0
;
int
order1
=
ewald_order
&
(
1
<<
1
),
order6
=
ewald_order
&
(
1
<<
6
);
if
(
order6
)
{
if
(
order1
)
{
if
(
!
ndisptablebits
)
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
0
,
0
,
1
,
1
>
();
else
return
eval
<
1
,
1
,
0
,
0
,
0
,
1
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
0
,
0
,
1
,
1
>
();
else
return
eval
<
1
,
0
,
0
,
0
,
0
,
1
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
0
,
0
,
1
,
1
>
();
else
return
eval
<
0
,
0
,
0
,
0
,
0
,
1
,
1
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
1
,
0
,
1
,
1
>
();
else
return
eval
<
1
,
1
,
0
,
1
,
0
,
1
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
1
,
0
,
1
,
1
>
();
else
return
eval
<
1
,
0
,
0
,
1
,
0
,
1
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
1
,
0
,
1
,
1
>
();
else
return
eval
<
0
,
0
,
0
,
1
,
0
,
1
,
1
>
();
}
}
}
else
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
0
,
1
,
1
,
1
>
();
else
return
eval
<
1
,
1
,
0
,
0
,
1
,
1
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
0
,
1
,
1
,
1
>
();
else
return
eval
<
1
,
0
,
0
,
0
,
1
,
1
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
0
,
1
,
1
,
1
>
();
else
return
eval
<
0
,
0
,
0
,
0
,
1
,
1
,
1
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
1
,
1
,
1
,
1
>
();
else
return
eval
<
1
,
1
,
0
,
1
,
1
,
1
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
1
,
1
,
1
,
1
>
();
else
return
eval
<
1
,
0
,
0
,
1
,
1
,
1
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
1
,
1
,
1
,
1
>
();
else
return
eval
<
0
,
0
,
0
,
1
,
1
,
1
,
1
>
();
}
}
}
}
else
{
if
(
!
ndisptablebits
)
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
0
,
0
,
0
,
1
>
();
else
return
eval
<
1
,
1
,
0
,
0
,
0
,
0
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
0
,
0
,
0
,
1
>
();
else
return
eval
<
1
,
0
,
0
,
0
,
0
,
0
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
0
,
0
,
0
,
1
>
();
else
return
eval
<
0
,
0
,
0
,
0
,
0
,
0
,
1
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
1
,
0
,
0
,
1
>
();
else
return
eval
<
1
,
1
,
0
,
1
,
0
,
0
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
1
,
0
,
0
,
1
>
();
else
return
eval
<
1
,
0
,
0
,
1
,
0
,
0
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
1
,
0
,
0
,
1
>
();
else
return
eval
<
0
,
0
,
0
,
1
,
0
,
0
,
1
>
();
}
}
}
else
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
0
,
1
,
0
,
1
>
();
else
return
eval
<
1
,
1
,
0
,
0
,
1
,
0
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
0
,
1
,
0
,
1
>
();
else
return
eval
<
1
,
0
,
0
,
0
,
1
,
0
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
0
,
1
,
0
,
1
>
();
else
return
eval
<
0
,
0
,
0
,
0
,
1
,
0
,
1
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
1
,
1
,
0
,
1
>
();
else
return
eval
<
1
,
1
,
0
,
1
,
1
,
0
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
1
,
1
,
0
,
1
>
();
else
return
eval
<
1
,
0
,
0
,
1
,
1
,
0
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
1
,
1
,
0
,
1
>
();
else
return
eval
<
0
,
0
,
0
,
1
,
1
,
0
,
1
>
();
}
}
}
}
}
else
{
if
(
order1
)
{
if
(
!
ndisptablebits
)
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
0
,
0
,
1
,
0
>
();
else
return
eval
<
1
,
1
,
0
,
0
,
0
,
1
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
0
,
0
,
1
,
0
>
();
else
return
eval
<
1
,
0
,
0
,
0
,
0
,
1
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
0
,
0
,
1
,
0
>
();
else
return
eval
<
0
,
0
,
0
,
0
,
0
,
1
,
0
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
1
,
0
,
1
,
0
>
();
else
return
eval
<
1
,
1
,
0
,
1
,
0
,
1
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
1
,
0
,
1
,
0
>
();
else
return
eval
<
1
,
0
,
0
,
1
,
0
,
1
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
1
,
0
,
1
,
0
>
();
else
return
eval
<
0
,
0
,
0
,
1
,
0
,
1
,
0
>
();
}
}
}
else
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
0
,
1
,
1
,
0
>
();
else
return
eval
<
1
,
1
,
0
,
0
,
1
,
1
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
0
,
1
,
1
,
0
>
();
else
return
eval
<
1
,
0
,
0
,
0
,
1
,
1
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
0
,
1
,
1
,
0
>
();
else
return
eval
<
0
,
0
,
0
,
0
,
1
,
1
,
0
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
1
,
1
,
1
,
0
>
();
else
return
eval
<
1
,
1
,
0
,
1
,
1
,
1
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
1
,
1
,
1
,
0
>
();
else
return
eval
<
1
,
0
,
0
,
1
,
1
,
1
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
1
,
1
,
1
,
0
>
();
else
return
eval
<
0
,
0
,
0
,
1
,
1
,
1
,
0
>
();
}
}
}
}
else
{
if
(
!
ndisptablebits
)
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
0
,
0
,
0
,
0
>
();
else
return
eval
<
1
,
1
,
0
,
0
,
0
,
0
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
0
,
0
,
0
,
0
>
();
else
return
eval
<
1
,
0
,
0
,
0
,
0
,
0
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
0
,
0
,
0
,
0
>
();
else
return
eval
<
0
,
0
,
0
,
0
,
0
,
0
,
0
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
1
,
0
,
0
,
0
>
();
else
return
eval
<
1
,
1
,
0
,
1
,
0
,
0
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
1
,
0
,
0
,
0
>
();
else
return
eval
<
1
,
0
,
0
,
1
,
0
,
0
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
1
,
0
,
0
,
0
>
();
else
return
eval
<
0
,
0
,
0
,
1
,
0
,
0
,
0
>
();
}
}
}
else
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
0
,
1
,
0
,
0
>
();
else
return
eval
<
1
,
1
,
0
,
0
,
1
,
0
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
0
,
1
,
0
,
0
>
();
else
return
eval
<
1
,
0
,
0
,
0
,
1
,
0
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
0
,
1
,
0
,
0
>
();
else
return
eval
<
0
,
0
,
0
,
0
,
1
,
0
,
0
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
1
,
1
,
1
,
1
,
0
,
0
>
();
else
return
eval
<
1
,
1
,
0
,
1
,
1
,
0
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
1
,
0
,
1
,
1
,
1
,
0
,
0
>
();
else
return
eval
<
1
,
0
,
0
,
1
,
1
,
0
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval
<
0
,
0
,
1
,
1
,
1
,
0
,
0
>
();
else
return
eval
<
0
,
0
,
0
,
1
,
1
,
0
,
0
>
();
}
}
}
}
}
}
void
PairLJLongCoulLongOpt
::
compute_outer
(
int
eflag
,
int
vflag
)
{
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
vflag_fdotr
=
0
;
int
order1
=
ewald_order
&
(
1
<<
1
),
order6
=
ewald_order
&
(
1
<<
6
);
if
(
order6
)
{
if
(
order1
)
{
if
(
!
ndisptablebits
)
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
0
,
0
,
1
,
1
>
();
else
return
eval_outer
<
1
,
1
,
0
,
0
,
0
,
1
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
0
,
0
,
1
,
1
>
();
else
return
eval_outer
<
1
,
0
,
0
,
0
,
0
,
1
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
0
,
0
,
1
,
1
>
();
else
return
eval_outer
<
0
,
0
,
0
,
0
,
0
,
1
,
1
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
1
,
0
,
1
,
1
>
();
else
return
eval_outer
<
1
,
1
,
0
,
1
,
0
,
1
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
1
,
0
,
1
,
1
>
();
else
return
eval_outer
<
1
,
0
,
0
,
1
,
0
,
1
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
1
,
0
,
1
,
1
>
();
else
return
eval_outer
<
0
,
0
,
0
,
1
,
0
,
1
,
1
>
();
}
}
}
else
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
0
,
1
,
1
,
1
>
();
else
return
eval_outer
<
1
,
1
,
0
,
0
,
1
,
1
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
0
,
1
,
1
,
1
>
();
else
return
eval_outer
<
1
,
0
,
0
,
0
,
1
,
1
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
0
,
1
,
1
,
1
>
();
else
return
eval_outer
<
0
,
0
,
0
,
0
,
1
,
1
,
1
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
1
,
1
,
1
,
1
>
();
else
return
eval_outer
<
1
,
1
,
0
,
1
,
1
,
1
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
1
,
1
,
1
,
1
>
();
else
return
eval_outer
<
1
,
0
,
0
,
1
,
1
,
1
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
1
,
1
,
1
,
1
>
();
else
return
eval_outer
<
0
,
0
,
0
,
1
,
1
,
1
,
1
>
();
}
}
}
}
else
{
if
(
!
ndisptablebits
)
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
0
,
0
,
0
,
1
>
();
else
return
eval_outer
<
1
,
1
,
0
,
0
,
0
,
0
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
0
,
0
,
0
,
1
>
();
else
return
eval_outer
<
1
,
0
,
0
,
0
,
0
,
0
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
0
,
0
,
0
,
1
>
();
else
return
eval_outer
<
0
,
0
,
0
,
0
,
0
,
0
,
1
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
1
,
0
,
0
,
1
>
();
else
return
eval_outer
<
1
,
1
,
0
,
1
,
0
,
0
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
1
,
0
,
0
,
1
>
();
else
return
eval_outer
<
1
,
0
,
0
,
1
,
0
,
0
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
1
,
0
,
0
,
1
>
();
else
return
eval_outer
<
0
,
0
,
0
,
1
,
0
,
0
,
1
>
();
}
}
}
else
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
0
,
1
,
0
,
1
>
();
else
return
eval_outer
<
1
,
1
,
0
,
0
,
1
,
0
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
0
,
1
,
0
,
1
>
();
else
return
eval_outer
<
1
,
0
,
0
,
0
,
1
,
0
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
0
,
1
,
0
,
1
>
();
else
return
eval_outer
<
0
,
0
,
0
,
0
,
1
,
0
,
1
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
1
,
1
,
0
,
1
>
();
else
return
eval_outer
<
1
,
1
,
0
,
1
,
1
,
0
,
1
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
1
,
1
,
0
,
1
>
();
else
return
eval_outer
<
1
,
0
,
0
,
1
,
1
,
0
,
1
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
1
,
1
,
0
,
1
>
();
else
return
eval_outer
<
0
,
0
,
0
,
1
,
1
,
0
,
1
>
();
}
}
}
}
}
else
{
if
(
order1
)
{
if
(
!
ndisptablebits
)
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
0
,
0
,
1
,
0
>
();
else
return
eval_outer
<
1
,
1
,
0
,
0
,
0
,
1
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
0
,
0
,
1
,
0
>
();
else
return
eval_outer
<
1
,
0
,
0
,
0
,
0
,
1
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
0
,
0
,
1
,
0
>
();
else
return
eval_outer
<
0
,
0
,
0
,
0
,
0
,
1
,
0
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
1
,
0
,
1
,
0
>
();
else
return
eval_outer
<
1
,
1
,
0
,
1
,
0
,
1
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
1
,
0
,
1
,
0
>
();
else
return
eval_outer
<
1
,
0
,
0
,
1
,
0
,
1
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
1
,
0
,
1
,
0
>
();
else
return
eval_outer
<
0
,
0
,
0
,
1
,
0
,
1
,
0
>
();
}
}
}
else
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
0
,
1
,
1
,
0
>
();
else
return
eval_outer
<
1
,
1
,
0
,
0
,
1
,
1
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
0
,
1
,
1
,
0
>
();
else
return
eval_outer
<
1
,
0
,
0
,
0
,
1
,
1
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
0
,
1
,
1
,
0
>
();
else
return
eval_outer
<
0
,
0
,
0
,
0
,
1
,
1
,
0
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
1
,
1
,
1
,
0
>
();
else
return
eval_outer
<
1
,
1
,
0
,
1
,
1
,
1
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
1
,
1
,
1
,
0
>
();
else
return
eval_outer
<
1
,
0
,
0
,
1
,
1
,
1
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
1
,
1
,
1
,
0
>
();
else
return
eval_outer
<
0
,
0
,
0
,
1
,
1
,
1
,
0
>
();
}
}
}
}
else
{
if
(
!
ndisptablebits
)
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
0
,
0
,
0
,
0
>
();
else
return
eval_outer
<
1
,
1
,
0
,
0
,
0
,
0
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
0
,
0
,
0
,
0
>
();
else
return
eval_outer
<
1
,
0
,
0
,
0
,
0
,
0
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
0
,
0
,
0
,
0
>
();
else
return
eval_outer
<
0
,
0
,
0
,
0
,
0
,
0
,
0
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
1
,
0
,
0
,
0
>
();
else
return
eval_outer
<
1
,
1
,
0
,
1
,
0
,
0
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
1
,
0
,
0
,
0
>
();
else
return
eval_outer
<
1
,
0
,
0
,
1
,
0
,
0
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
1
,
0
,
0
,
0
>
();
else
return
eval_outer
<
0
,
0
,
0
,
1
,
0
,
0
,
0
>
();
}
}
}
else
{
if
(
!
ncoultablebits
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
0
,
1
,
0
,
0
>
();
else
return
eval_outer
<
1
,
1
,
0
,
0
,
1
,
0
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
0
,
1
,
0
,
0
>
();
else
return
eval_outer
<
1
,
0
,
0
,
0
,
1
,
0
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
0
,
1
,
0
,
0
>
();
else
return
eval_outer
<
0
,
0
,
0
,
0
,
1
,
0
,
0
>
();
}
}
else
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
1
,
1
,
1
,
1
,
0
,
0
>
();
else
return
eval_outer
<
1
,
1
,
0
,
1
,
1
,
0
,
0
>
();
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
1
,
0
,
1
,
1
,
1
,
0
,
0
>
();
else
return
eval_outer
<
1
,
0
,
0
,
1
,
1
,
0
,
0
>
();
}
}
else
{
if
(
force
->
newton_pair
)
return
eval_outer
<
0
,
0
,
1
,
1
,
1
,
0
,
0
>
();
else
return
eval_outer
<
0
,
0
,
0
,
1
,
1
,
0
,
0
>
();
}
}
}
}
}
}
template
<
const
int
EVFLAG
,
const
int
EFLAG
,
const
int
NEWTON_PAIR
,
const
int
CTABLE
,
const
int
LJTABLE
,
const
int
ORDER1
,
const
int
ORDER6
>
void
PairLJLongCoulLongOpt
::
eval
()
{
double
evdwl
,
ecoul
,
fpair
;
evdwl
=
ecoul
=
0.0
;
double
**
x
=
atom
->
x
,
*
x0
=
x
[
0
];
double
**
f
=
atom
->
f
,
*
f0
=
f
[
0
],
*
fi
=
f0
;
double
*
q
=
atom
->
q
;
int
*
type
=
atom
->
type
;
int
nlocal
=
atom
->
nlocal
;
double
*
special_coul
=
force
->
special_coul
;
double
*
special_lj
=
force
->
special_lj
;
double
qqrd2e
=
force
->
qqrd2e
;
int
i
,
j
;
int
*
ineigh
,
*
ineighn
,
*
jneigh
,
*
jneighn
,
typei
,
typej
,
ni
;
double
qi
=
0.0
,
qri
=
0.0
;
double
*
cutsqi
,
*
cut_ljsqi
,
*
lj1i
,
*
lj2i
,
*
lj3i
,
*
lj4i
,
*
offseti
;
double
rsq
,
r2inv
,
force_coul
,
force_lj
;
double
g2
=
g_ewald_6
*
g_ewald_6
,
g6
=
g2
*
g2
*
g2
,
g8
=
g6
*
g2
;
vector
xi
,
d
;
ineighn
=
(
ineigh
=
list
->
ilist
)
+
list
->
inum
;
for
(;
ineigh
<
ineighn
;
++
ineigh
)
{
// loop over my atoms
i
=
*
ineigh
;
fi
=
f0
+
3
*
i
;
if
(
ORDER1
)
qri
=
(
qi
=
q
[
i
])
*
qqrd2e
;
// initialize constants
offseti
=
offset
[
typei
=
type
[
i
]];
lj1i
=
lj1
[
typei
];
lj2i
=
lj2
[
typei
];
lj3i
=
lj3
[
typei
];
lj4i
=
lj4
[
typei
];
cutsqi
=
cutsq
[
typei
];
cut_ljsqi
=
cut_ljsq
[
typei
];
memcpy
(
xi
,
x0
+
(
i
+
(
i
<<
1
)),
sizeof
(
vector
));
jneighn
=
(
jneigh
=
list
->
firstneigh
[
i
])
+
list
->
numneigh
[
i
];
for
(;
jneigh
<
jneighn
;
++
jneigh
)
{
// loop over neighbors
j
=
*
jneigh
;
ni
=
sbmask
(
j
);
j
&=
NEIGHMASK
;
{
register
double
*
xj
=
x0
+
(
j
+
(
j
<<
1
));
d
[
0
]
=
xi
[
0
]
-
xj
[
0
];
// pair vector
d
[
1
]
=
xi
[
1
]
-
xj
[
1
];
d
[
2
]
=
xi
[
2
]
-
xj
[
2
];
}
if
((
rsq
=
vec_dot
(
d
,
d
))
>=
cutsqi
[
typej
=
type
[
j
]])
continue
;
r2inv
=
1.0
/
rsq
;
if
(
ORDER1
&&
(
rsq
<
cut_coulsq
))
{
// coulombic
if
(
!
CTABLE
||
rsq
<=
tabinnersq
)
{
// series real space
register
double
r
=
sqrt
(
rsq
),
x
=
g_ewald
*
r
;
register
double
s
=
qri
*
q
[
j
],
t
=
1.0
/
(
1.0
+
EWALD_P
*
x
);
if
(
ni
==
0
)
{
s
*=
g_ewald
*
exp
(
-
x
*
x
);
force_coul
=
(
t
*=
((((
t
*
A5
+
A4
)
*
t
+
A3
)
*
t
+
A2
)
*
t
+
A1
)
*
s
/
x
)
+
EWALD_F
*
s
;
if
(
EFLAG
)
ecoul
=
t
;
}
else
{
// special case
r
=
s
*
(
1.0
-
special_coul
[
ni
])
/
r
;
s
*=
g_ewald
*
exp
(
-
x
*
x
);
force_coul
=
(
t
*=
((((
t
*
A5
+
A4
)
*
t
+
A3
)
*
t
+
A2
)
*
t
+
A1
)
*
s
/
x
)
+
EWALD_F
*
s
-
r
;
if
(
EFLAG
)
ecoul
=
t
-
r
;
}
}
// table real space
else
{
register
union_int_float_t
t
;
t
.
f
=
rsq
;
register
const
int
k
=
(
t
.
i
&
ncoulmask
)
>>
ncoulshiftbits
;
register
double
f
=
(
rsq
-
rtable
[
k
])
*
drtable
[
k
],
qiqj
=
qi
*
q
[
j
];
if
(
ni
==
0
)
{
force_coul
=
qiqj
*
(
ftable
[
k
]
+
f
*
dftable
[
k
]);
if
(
EFLAG
)
ecoul
=
qiqj
*
(
etable
[
k
]
+
f
*
detable
[
k
]);
}
else
{
// special case
t
.
f
=
(
1.0
-
special_coul
[
ni
])
*
(
ctable
[
k
]
+
f
*
dctable
[
k
]);
force_coul
=
qiqj
*
(
ftable
[
k
]
+
f
*
dftable
[
k
]
-
t
.
f
);
if
(
EFLAG
)
ecoul
=
qiqj
*
(
etable
[
k
]
+
f
*
detable
[
k
]
-
t
.
f
);
}
}
}
else
force_coul
=
ecoul
=
0.0
;
if
(
rsq
<
cut_ljsqi
[
typej
])
{
// lj
if
(
ORDER6
)
{
// long-range lj
if
(
!
LJTABLE
||
rsq
<=
tabinnerdispsq
)
{
// series real space
register
double
rn
=
r2inv
*
r2inv
*
r2inv
;
register
double
x2
=
g2
*
rsq
,
a2
=
1.0
/
x2
;
x2
=
a2
*
exp
(
-
x2
)
*
lj4i
[
typej
];
if
(
ni
==
0
)
{
force_lj
=
(
rn
*=
rn
)
*
lj1i
[
typej
]
-
g8
*
(((
6.0
*
a2
+
6.0
)
*
a2
+
3.0
)
*
a2
+
1.0
)
*
x2
*
rsq
;
if
(
EFLAG
)
evdwl
=
rn
*
lj3i
[
typej
]
-
g6
*
((
a2
+
1.0
)
*
a2
+
0.5
)
*
x2
;
}
else
{
// special case
register
double
f
=
special_lj
[
ni
],
t
=
rn
*
(
1.0
-
f
);
force_lj
=
f
*
(
rn
*=
rn
)
*
lj1i
[
typej
]
-
g8
*
(((
6.0
*
a2
+
6.0
)
*
a2
+
3.0
)
*
a2
+
1.0
)
*
x2
*
rsq
+
t
*
lj2i
[
typej
];
if
(
EFLAG
)
evdwl
=
f
*
rn
*
lj3i
[
typej
]
-
g6
*
((
a2
+
1.0
)
*
a2
+
0.5
)
*
x2
+
t
*
lj4i
[
typej
];
}
}
else
{
// table real space
register
union_int_float_t
disp_t
;
disp_t
.
f
=
rsq
;
register
const
int
disp_k
=
(
disp_t
.
i
&
ndispmask
)
>>
ndispshiftbits
;
register
double
f_disp
=
(
rsq
-
rdisptable
[
disp_k
])
*
drdisptable
[
disp_k
];
register
double
rn
=
r2inv
*
r2inv
*
r2inv
;
if
(
ni
==
0
)
{
force_lj
=
(
rn
*=
rn
)
*
lj1i
[
typej
]
-
(
fdisptable
[
disp_k
]
+
f_disp
*
dfdisptable
[
disp_k
])
*
lj4i
[
typej
];
if
(
EFLAG
)
evdwl
=
rn
*
lj3i
[
typej
]
-
(
edisptable
[
disp_k
]
+
f_disp
*
dedisptable
[
disp_k
])
*
lj4i
[
typej
];
}
else
{
// special case
register
double
f
=
special_lj
[
ni
],
t
=
rn
*
(
1.0
-
f
);
force_lj
=
f
*
(
rn
*=
rn
)
*
lj1i
[
typej
]
-
(
fdisptable
[
disp_k
]
+
f_disp
*
dfdisptable
[
disp_k
])
*
lj4i
[
typej
]
+
t
*
lj2i
[
typej
];
if
(
EFLAG
)
evdwl
=
f
*
rn
*
lj3i
[
typej
]
-
(
edisptable
[
disp_k
]
+
f_disp
*
dedisptable
[
disp_k
])
*
lj4i
[
typej
]
+
t
*
lj4i
[
typej
];
}
}
}
else
{
// cut lj
register
double
rn
=
r2inv
*
r2inv
*
r2inv
;
if
(
ni
==
0
)
{
force_lj
=
rn
*
(
rn
*
lj1i
[
typej
]
-
lj2i
[
typej
]);
if
(
EFLAG
)
evdwl
=
rn
*
(
rn
*
lj3i
[
typej
]
-
lj4i
[
typej
])
-
offseti
[
typej
];
}
else
{
// special case
register
double
f
=
special_lj
[
ni
];
force_lj
=
f
*
rn
*
(
rn
*
lj1i
[
typej
]
-
lj2i
[
typej
]);
if
(
EFLAG
)
evdwl
=
f
*
(
rn
*
(
rn
*
lj3i
[
typej
]
-
lj4i
[
typej
])
-
offseti
[
typej
]);
}
}
}
else
force_lj
=
evdwl
=
0.0
;
fpair
=
(
force_coul
+
force_lj
)
*
r2inv
;
if
(
NEWTON_PAIR
||
j
<
nlocal
)
{
register
double
*
fj
=
f0
+
(
j
+
(
j
<<
1
)),
f
;
fi
[
0
]
+=
f
=
d
[
0
]
*
fpair
;
fj
[
0
]
-=
f
;
fi
[
1
]
+=
f
=
d
[
1
]
*
fpair
;
fj
[
1
]
-=
f
;
fi
[
2
]
+=
f
=
d
[
2
]
*
fpair
;
fj
[
2
]
-=
f
;
}
else
{
fi
[
0
]
+=
d
[
0
]
*
fpair
;
fi
[
1
]
+=
d
[
1
]
*
fpair
;
fi
[
2
]
+=
d
[
2
]
*
fpair
;
}
if
(
EVFLAG
)
ev_tally
(
i
,
j
,
nlocal
,
NEWTON_PAIR
,
evdwl
,
ecoul
,
fpair
,
d
[
0
],
d
[
1
],
d
[
2
]);
}
}
if
(
vflag_fdotr
)
virial_fdotr_compute
();
}
/* ---------------------------------------------------------------------- */
template
<
const
int
EVFLAG
,
const
int
EFLAG
,
const
int
NEWTON_PAIR
,
const
int
CTABLE
,
const
int
LJTABLE
,
const
int
ORDER1
,
const
int
ORDER6
>
void
PairLJLongCoulLongOpt
::
eval_outer
()
{
double
evdwl
,
ecoul
,
fvirial
,
fpair
;
evdwl
=
ecoul
=
0.0
;
double
**
x
=
atom
->
x
,
*
x0
=
x
[
0
];
double
**
f
=
atom
->
f
,
*
f0
=
f
[
0
],
*
fi
=
f0
;
double
*
q
=
atom
->
q
;
int
*
type
=
atom
->
type
;
int
nlocal
=
atom
->
nlocal
;
double
*
special_coul
=
force
->
special_coul
;
double
*
special_lj
=
force
->
special_lj
;
int
newton_pair
=
force
->
newton_pair
;
double
qqrd2e
=
force
->
qqrd2e
;
int
i
,
j
;
int
*
ineigh
,
*
ineighn
,
*
jneigh
,
*
jneighn
,
typei
,
typej
,
ni
,
respa_flag
;
double
qi
=
0.0
,
qri
=
0.0
;
double
*
cutsqi
,
*
cut_ljsqi
,
*
lj1i
,
*
lj2i
,
*
lj3i
,
*
lj4i
,
*
offseti
;
double
rsq
,
r2inv
,
force_coul
,
force_lj
;
double
g2
=
g_ewald_6
*
g_ewald_6
,
g6
=
g2
*
g2
*
g2
,
g8
=
g6
*
g2
;
double
respa_lj
=
0.0
,
respa_coul
=
0.0
,
frespa
=
0.0
;
vector
xi
,
d
;
double
cut_in_off
=
cut_respa
[
2
];
double
cut_in_on
=
cut_respa
[
3
];
double
cut_in_diff
=
cut_in_on
-
cut_in_off
;
double
cut_in_off_sq
=
cut_in_off
*
cut_in_off
;
double
cut_in_on_sq
=
cut_in_on
*
cut_in_on
;
ineighn
=
(
ineigh
=
listouter
->
ilist
)
+
listouter
->
inum
;
for
(;
ineigh
<
ineighn
;
++
ineigh
)
{
// loop over my atoms
i
=
*
ineigh
;
fi
=
f0
+
3
*
i
;
if
(
ORDER1
)
qri
=
(
qi
=
q
[
i
])
*
qqrd2e
;
// initialize constants
offseti
=
offset
[
typei
=
type
[
i
]];
lj1i
=
lj1
[
typei
];
lj2i
=
lj2
[
typei
];
lj3i
=
lj3
[
typei
];
lj4i
=
lj4
[
typei
];
cutsqi
=
cutsq
[
typei
];
cut_ljsqi
=
cut_ljsq
[
typei
];
memcpy
(
xi
,
x0
+
(
i
+
(
i
<<
1
)),
sizeof
(
vector
));
jneighn
=
(
jneigh
=
listouter
->
firstneigh
[
i
])
+
listouter
->
numneigh
[
i
];
for
(;
jneigh
<
jneighn
;
++
jneigh
)
{
// loop over neighbors
j
=
*
jneigh
;
ni
=
sbmask
(
j
);
j
&=
NEIGHMASK
;
{
register
double
*
xj
=
x0
+
(
j
+
(
j
<<
1
));
d
[
0
]
=
xi
[
0
]
-
xj
[
0
];
// pair vector
d
[
1
]
=
xi
[
1
]
-
xj
[
1
];
d
[
2
]
=
xi
[
2
]
-
xj
[
2
];
}
if
((
rsq
=
vec_dot
(
d
,
d
))
>=
cutsqi
[
typej
=
type
[
j
]])
continue
;
r2inv
=
1.0
/
rsq
;
frespa
=
1.0
;
// check whether and how to compute respa corrections
respa_coul
=
0
;
respa_lj
=
0
;
respa_flag
=
rsq
<
cut_in_on_sq
?
1
:
0
;
if
(
respa_flag
&&
(
rsq
>
cut_in_off_sq
))
{
register
double
rsw
=
(
sqrt
(
rsq
)
-
cut_in_off
)
/
cut_in_diff
;
frespa
=
1
-
rsw
*
rsw
*
(
3.0
-
2.0
*
rsw
);
}
if
(
ORDER1
&&
(
rsq
<
cut_coulsq
))
{
// coulombic
if
(
!
CTABLE
||
rsq
<=
tabinnersq
)
{
// series real space
register
double
r
=
sqrt
(
rsq
),
s
=
qri
*
q
[
j
];
if
(
respa_flag
)
// correct for respa
respa_coul
=
ni
==
0
?
frespa
*
s
/
r
:
frespa
*
s
/
r
*
special_coul
[
ni
];
register
double
x
=
g_ewald
*
r
,
t
=
1.0
/
(
1.0
+
EWALD_P
*
x
);
if
(
ni
==
0
)
{
s
*=
g_ewald
*
exp
(
-
x
*
x
);
force_coul
=
(
t
*=
((((
t
*
A5
+
A4
)
*
t
+
A3
)
*
t
+
A2
)
*
t
+
A1
)
*
s
/
x
)
+
EWALD_F
*
s
-
respa_coul
;
if
(
EFLAG
)
ecoul
=
t
;
}
else
{
// correct for special
r
=
s
*
(
1.0
-
special_coul
[
ni
])
/
r
;
s
*=
g_ewald
*
exp
(
-
x
*
x
);
force_coul
=
(
t
*=
((((
t
*
A5
+
A4
)
*
t
+
A3
)
*
t
+
A2
)
*
t
+
A1
)
*
s
/
x
)
+
EWALD_F
*
s
-
r
-
respa_coul
;
if
(
EFLAG
)
ecoul
=
t
-
r
;
}
}
// table real space
else
{
if
(
respa_flag
)
{
register
double
r
=
sqrt
(
rsq
),
s
=
qri
*
q
[
j
];
respa_coul
=
ni
==
0
?
frespa
*
s
/
r
:
frespa
*
s
/
r
*
special_coul
[
ni
];
}
register
union_int_float_t
t
;
t
.
f
=
rsq
;
register
const
int
k
=
(
t
.
i
&
ncoulmask
)
>>
ncoulshiftbits
;
register
double
f
=
(
rsq
-
rtable
[
k
])
*
drtable
[
k
],
qiqj
=
qi
*
q
[
j
];
if
(
ni
==
0
)
{
force_coul
=
qiqj
*
(
ftable
[
k
]
+
f
*
dftable
[
k
]);
if
(
EFLAG
)
ecoul
=
qiqj
*
(
etable
[
k
]
+
f
*
detable
[
k
]);
}
else
{
// correct for special
t
.
f
=
(
1.0
-
special_coul
[
ni
])
*
(
ctable
[
k
]
+
f
*
dctable
[
k
]);
force_coul
=
qiqj
*
(
ftable
[
k
]
+
f
*
dftable
[
k
]
-
t
.
f
);
if
(
EFLAG
)
{
t
.
f
=
(
1.0
-
special_coul
[
ni
])
*
(
ptable
[
k
]
+
f
*
dptable
[
k
]);
ecoul
=
qiqj
*
(
etable
[
k
]
+
f
*
detable
[
k
]
-
t
.
f
);
}
}
}
}
else
force_coul
=
respa_coul
=
ecoul
=
0.0
;
if
(
rsq
<
cut_ljsqi
[
typej
])
{
// lennard-jones
register
double
rn
=
r2inv
*
r2inv
*
r2inv
;
if
(
respa_flag
)
respa_lj
=
ni
==
0
?
// correct for respa
frespa
*
rn
*
(
rn
*
lj1i
[
typej
]
-
lj2i
[
typej
])
:
frespa
*
rn
*
(
rn
*
lj1i
[
typej
]
-
lj2i
[
typej
])
*
special_lj
[
ni
];
if
(
ORDER6
)
{
// long-range form
if
(
!
LJTABLE
||
rsq
<=
tabinnerdispsq
)
{
register
double
x2
=
g2
*
rsq
,
a2
=
1.0
/
x2
;
x2
=
a2
*
exp
(
-
x2
)
*
lj4i
[
typej
];
if
(
ni
==
0
)
{
force_lj
=
(
rn
*=
rn
)
*
lj1i
[
typej
]
-
g8
*
(((
6.0
*
a2
+
6.0
)
*
a2
+
3.0
)
*
a2
+
1.0
)
*
x2
*
rsq
-
respa_lj
;
if
(
EFLAG
)
evdwl
=
rn
*
lj3i
[
typej
]
-
g6
*
((
a2
+
1.0
)
*
a2
+
0.5
)
*
x2
;
}
else
{
// correct for special
register
double
f
=
special_lj
[
ni
],
t
=
rn
*
(
1.0
-
f
);
force_lj
=
f
*
(
rn
*=
rn
)
*
lj1i
[
typej
]
-
g8
*
(((
6.0
*
a2
+
6.0
)
*
a2
+
3.0
)
*
a2
+
1.0
)
*
x2
*
rsq
+
t
*
lj2i
[
typej
]
-
respa_lj
;
if
(
EFLAG
)
evdwl
=
f
*
rn
*
lj3i
[
typej
]
-
g6
*
((
a2
+
1.0
)
*
a2
+
0.5
)
*
x2
+
t
*
lj4i
[
typej
];
}
}
else
{
// table real space
register
union_int_float_t
disp_t
;
disp_t
.
f
=
rsq
;
register
const
int
disp_k
=
(
disp_t
.
i
&
ndispmask
)
>>
ndispshiftbits
;
register
double
f_disp
=
(
rsq
-
rdisptable
[
disp_k
])
*
drdisptable
[
disp_k
];
register
double
rn
=
r2inv
*
r2inv
*
r2inv
;
if
(
ni
==
0
)
{
force_lj
=
(
rn
*=
rn
)
*
lj1i
[
typej
]
-
(
fdisptable
[
disp_k
]
+
f_disp
*
dfdisptable
[
disp_k
])
*
lj4i
[
typej
]
-
respa_lj
;
if
(
EFLAG
)
evdwl
=
rn
*
lj3i
[
typej
]
-
(
edisptable
[
disp_k
]
+
f_disp
*
dedisptable
[
disp_k
])
*
lj4i
[
typej
];
}
else
{
// special case
register
double
f
=
special_lj
[
ni
],
t
=
rn
*
(
1.0
-
f
);
force_lj
=
f
*
(
rn
*=
rn
)
*
lj1i
[
typej
]
-
(
fdisptable
[
disp_k
]
+
f_disp
*
dfdisptable
[
disp_k
])
*
lj4i
[
typej
]
+
t
*
lj2i
[
typej
]
-
respa_lj
;
if
(
EFLAG
)
evdwl
=
f
*
rn
*
lj3i
[
typej
]
-
(
edisptable
[
disp_k
]
+
f_disp
*
dedisptable
[
disp_k
])
*
lj4i
[
typej
]
+
t
*
lj4i
[
typej
];
}
}
}
else
{
// cut form
if
(
ni
==
0
)
{
force_lj
=
rn
*
(
rn
*
lj1i
[
typej
]
-
lj2i
[
typej
])
-
respa_lj
;
if
(
EFLAG
)
evdwl
=
rn
*
(
rn
*
lj3i
[
typej
]
-
lj4i
[
typej
])
-
offseti
[
typej
];
}
else
{
// correct for special
register
double
f
=
special_lj
[
ni
];
force_lj
=
f
*
rn
*
(
rn
*
lj1i
[
typej
]
-
lj2i
[
typej
])
-
respa_lj
;
if
(
EFLAG
)
evdwl
=
f
*
(
rn
*
(
rn
*
lj3i
[
typej
]
-
lj4i
[
typej
])
-
offseti
[
typej
]);
}
}
}
else
force_lj
=
respa_lj
=
evdwl
=
0.0
;
fpair
=
(
force_coul
+
force_lj
)
*
r2inv
;
if
(
NEWTON_PAIR
||
j
<
nlocal
)
{
register
double
*
fj
=
f0
+
(
j
+
(
j
<<
1
)),
f
;
fi
[
0
]
+=
f
=
d
[
0
]
*
fpair
;
fj
[
0
]
-=
f
;
fi
[
1
]
+=
f
=
d
[
1
]
*
fpair
;
fj
[
1
]
-=
f
;
fi
[
2
]
+=
f
=
d
[
2
]
*
fpair
;
fj
[
2
]
-=
f
;
}
else
{
fi
[
0
]
+=
d
[
0
]
*
fpair
;
fi
[
1
]
+=
d
[
1
]
*
fpair
;
fi
[
2
]
+=
d
[
2
]
*
fpair
;
}
if
(
EVFLAG
)
{
fvirial
=
(
force_coul
+
force_lj
+
respa_coul
+
respa_lj
)
*
r2inv
;
ev_tally
(
i
,
j
,
nlocal
,
newton_pair
,
evdwl
,
ecoul
,
fvirial
,
d
[
0
],
d
[
1
],
d
[
2
]);
}
}
}
}
Event Timeline
Log In to Comment