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pair_lj_cut_dipole_long.cpp
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rLAMMPS lammps
pair_lj_cut_dipole_long.cpp
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_lj_cut_dipole_long.h"
#include "atom.h"
#include "comm.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "force.h"
#include "kspace.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "update.h"
#include <string.h>
using
namespace
LAMMPS_NS
;
using
namespace
MathConst
;
#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
/* ---------------------------------------------------------------------- */
PairLJCutDipoleLong
::
PairLJCutDipoleLong
(
LAMMPS
*
lmp
)
:
Pair
(
lmp
)
{
single_enable
=
0
;
ewaldflag
=
dipoleflag
=
1
;
respa_enable
=
0
;
}
/* ----------------------------------------------------------------------
free all arrays
------------------------------------------------------------------------- */
PairLJCutDipoleLong
::~
PairLJCutDipoleLong
()
{
if
(
allocated
)
{
memory
->
destroy
(
setflag
);
memory
->
destroy
(
cutsq
);
memory
->
destroy
(
cut_lj
);
memory
->
destroy
(
cut_ljsq
);
memory
->
destroy
(
epsilon
);
memory
->
destroy
(
sigma
);
memory
->
destroy
(
lj1
);
memory
->
destroy
(
lj2
);
memory
->
destroy
(
lj3
);
memory
->
destroy
(
lj4
);
memory
->
destroy
(
offset
);
}
}
/* ---------------------------------------------------------------------- */
void
PairLJCutDipoleLong
::
compute
(
int
eflag
,
int
vflag
)
{
int
i
,
j
,
ii
,
jj
,
inum
,
jnum
,
itype
,
jtype
;
double
qtmp
,
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
;
double
rsq
,
r
,
rinv
,
r2inv
,
r6inv
;
double
forcecoulx
,
forcecouly
,
forcecoulz
,
fforce
;
double
tixcoul
,
tiycoul
,
tizcoul
,
tjxcoul
,
tjycoul
,
tjzcoul
;
double
fx
,
fy
,
fz
,
fdx
,
fdy
,
fdz
,
fax
,
fay
,
faz
;
double
pdotp
,
pidotr
,
pjdotr
,
pre1
,
pre2
,
pre3
;
double
grij
,
expm2
,
t
,
erfc
;
double
g0
,
g1
,
g2
,
b0
,
b1
,
b2
,
b3
,
d0
,
d1
,
d2
,
d3
;
double
zdix
,
zdiy
,
zdiz
,
zdjx
,
zdjy
,
zdjz
,
zaix
,
zaiy
,
zaiz
,
zajx
,
zajy
,
zajz
;
double
g0b1_g1b2_g2b3
,
g0d1_g1d2_g2d3
;
double
forcelj
,
factor_coul
,
factor_lj
,
facm1
;
double
evdwl
,
ecoul
;
int
*
ilist
,
*
jlist
,
*
numneigh
,
**
firstneigh
;
evdwl
=
ecoul
=
0.0
;
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
vflag_fdotr
=
0
;
double
**
x
=
atom
->
x
;
double
**
f
=
atom
->
f
;
double
*
q
=
atom
->
q
;
double
**
mu
=
atom
->
mu
;
double
**
torque
=
atom
->
torque
;
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
;
inum
=
list
->
inum
;
ilist
=
list
->
ilist
;
numneigh
=
list
->
numneigh
;
firstneigh
=
list
->
firstneigh
;
pre1
=
2.0
*
g_ewald
/
MY_PIS
;
pre2
=
4.0
*
pow
(
g_ewald
,
3.0
)
/
MY_PIS
;
pre3
=
8.0
*
pow
(
g_ewald
,
5.0
)
/
MY_PIS
;
// loop over neighbors of my atoms
for
(
ii
=
0
;
ii
<
inum
;
ii
++
)
{
i
=
ilist
[
ii
];
qtmp
=
atom
->
q
[
i
];
xtmp
=
x
[
i
][
0
];
ytmp
=
x
[
i
][
1
];
ztmp
=
x
[
i
][
2
];
itype
=
type
[
i
];
jlist
=
firstneigh
[
i
];
jnum
=
numneigh
[
i
];
for
(
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
j
=
jlist
[
jj
];
factor_lj
=
special_lj
[
sbmask
(
j
)];
factor_coul
=
special_coul
[
sbmask
(
j
)];
j
&=
NEIGHMASK
;
delx
=
xtmp
-
x
[
j
][
0
];
dely
=
ytmp
-
x
[
j
][
1
];
delz
=
ztmp
-
x
[
j
][
2
];
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
jtype
=
type
[
j
];
if
(
rsq
<
cutsq
[
itype
][
jtype
])
{
r2inv
=
1.0
/
rsq
;
rinv
=
sqrt
(
r2inv
);
if
(
rsq
<
cut_coulsq
)
{
r
=
sqrt
(
rsq
);
grij
=
g_ewald
*
r
;
expm2
=
exp
(
-
grij
*
grij
);
t
=
1.0
/
(
1.0
+
EWALD_P
*
grij
);
erfc
=
t
*
(
A1
+
t
*
(
A2
+
t
*
(
A3
+
t
*
(
A4
+
t
*
A5
))))
*
expm2
;
pdotp
=
mu
[
i
][
0
]
*
mu
[
j
][
0
]
+
mu
[
i
][
1
]
*
mu
[
j
][
1
]
+
mu
[
i
][
2
]
*
mu
[
j
][
2
];
pidotr
=
mu
[
i
][
0
]
*
delx
+
mu
[
i
][
1
]
*
dely
+
mu
[
i
][
2
]
*
delz
;
pjdotr
=
mu
[
j
][
0
]
*
delx
+
mu
[
j
][
1
]
*
dely
+
mu
[
j
][
2
]
*
delz
;
g0
=
qtmp
*
q
[
j
];
g1
=
qtmp
*
pjdotr
-
q
[
j
]
*
pidotr
+
pdotp
;
g2
=
-
pidotr
*
pjdotr
;
if
(
factor_coul
>
0.0
)
{
b0
=
erfc
*
rinv
;
b1
=
(
b0
+
pre1
*
expm2
)
*
r2inv
;
b2
=
(
3.0
*
b1
+
pre2
*
expm2
)
*
r2inv
;
b3
=
(
5.0
*
b2
+
pre3
*
expm2
)
*
r2inv
;
g0b1_g1b2_g2b3
=
g0
*
b1
+
g1
*
b2
+
g2
*
b3
;
fdx
=
delx
*
g0b1_g1b2_g2b3
-
b1
*
(
qtmp
*
mu
[
j
][
0
]
-
q
[
j
]
*
mu
[
i
][
0
])
+
b2
*
(
pjdotr
*
mu
[
i
][
0
]
+
pidotr
*
mu
[
j
][
0
]);
fdy
=
dely
*
g0b1_g1b2_g2b3
-
b1
*
(
qtmp
*
mu
[
j
][
1
]
-
q
[
j
]
*
mu
[
i
][
1
])
+
b2
*
(
pjdotr
*
mu
[
i
][
1
]
+
pidotr
*
mu
[
j
][
1
]);
fdz
=
delz
*
g0b1_g1b2_g2b3
-
b1
*
(
qtmp
*
mu
[
j
][
2
]
-
q
[
j
]
*
mu
[
i
][
2
])
+
b2
*
(
pjdotr
*
mu
[
i
][
2
]
+
pidotr
*
mu
[
j
][
2
]);
zdix
=
delx
*
(
q
[
j
]
*
b1
+
b2
*
pjdotr
)
-
b1
*
mu
[
j
][
0
];
zdiy
=
dely
*
(
q
[
j
]
*
b1
+
b2
*
pjdotr
)
-
b1
*
mu
[
j
][
1
];
zdiz
=
delz
*
(
q
[
j
]
*
b1
+
b2
*
pjdotr
)
-
b1
*
mu
[
j
][
2
];
zdjx
=
delx
*
(
-
qtmp
*
b1
+
b2
*
pidotr
)
-
b1
*
mu
[
i
][
0
];
zdjy
=
dely
*
(
-
qtmp
*
b1
+
b2
*
pidotr
)
-
b1
*
mu
[
i
][
1
];
zdjz
=
delz
*
(
-
qtmp
*
b1
+
b2
*
pidotr
)
-
b1
*
mu
[
i
][
2
];
if
(
factor_coul
<
1.0
)
{
fdx
*=
factor_coul
;
fdy
*=
factor_coul
;
fdz
*=
factor_coul
;
zdix
*=
factor_coul
;
zdiy
*=
factor_coul
;
zdiz
*=
factor_coul
;
zdjx
*=
factor_coul
;
zdjy
*=
factor_coul
;
zdjz
*=
factor_coul
;
}
}
else
{
fdx
=
fdy
=
fdz
=
0.0
;
zdix
=
zdiy
=
zdiz
=
0.0
;
zdjx
=
zdjy
=
zdjz
=
0.0
;
}
if
(
factor_coul
<
1.0
)
{
d0
=
(
erfc
-
1.0
)
*
rinv
;
d1
=
(
d0
+
pre1
*
expm2
)
*
r2inv
;
d2
=
(
3.0
*
d1
+
pre2
*
expm2
)
*
r2inv
;
d3
=
(
5.0
*
d2
+
pre3
*
expm2
)
*
r2inv
;
g0d1_g1d2_g2d3
=
g0
*
d1
+
g1
*
d2
+
g2
*
d3
;
fax
=
delx
*
g0d1_g1d2_g2d3
-
d1
*
(
qtmp
*
mu
[
j
][
0
]
-
q
[
j
]
*
mu
[
i
][
0
])
+
d2
*
(
pjdotr
*
mu
[
i
][
0
]
+
pidotr
*
mu
[
j
][
0
]);
fay
=
dely
*
g0d1_g1d2_g2d3
-
d1
*
(
qtmp
*
mu
[
j
][
1
]
-
q
[
j
]
*
mu
[
i
][
1
])
+
d2
*
(
pjdotr
*
mu
[
i
][
1
]
+
pidotr
*
mu
[
j
][
1
]);
faz
=
delz
*
g0d1_g1d2_g2d3
-
d1
*
(
qtmp
*
mu
[
j
][
2
]
-
q
[
j
]
*
mu
[
i
][
2
])
+
d2
*
(
pjdotr
*
mu
[
i
][
2
]
+
pidotr
*
mu
[
j
][
2
]);
zaix
=
delx
*
(
q
[
j
]
*
d1
+
d2
*
pjdotr
)
-
d1
*
mu
[
j
][
0
];
zaiy
=
dely
*
(
q
[
j
]
*
d1
+
d2
*
pjdotr
)
-
d1
*
mu
[
j
][
1
];
zaiz
=
delz
*
(
q
[
j
]
*
d1
+
d2
*
pjdotr
)
-
d1
*
mu
[
j
][
2
];
zajx
=
delx
*
(
-
qtmp
*
d1
+
d2
*
pidotr
)
-
d1
*
mu
[
i
][
0
];
zajy
=
dely
*
(
-
qtmp
*
d1
+
d2
*
pidotr
)
-
d1
*
mu
[
i
][
1
];
zajz
=
delz
*
(
-
qtmp
*
d1
+
d2
*
pidotr
)
-
d1
*
mu
[
i
][
2
];
if
(
factor_coul
>
0.0
)
{
facm1
=
1.0
-
factor_coul
;
fax
*=
facm1
;
fay
*=
facm1
;
faz
*=
facm1
;
zaix
*=
facm1
;
zaiy
*=
facm1
;
zaiz
*=
facm1
;
zajx
*=
facm1
;
zajy
*=
facm1
;
zajz
*=
facm1
;
}
}
else
{
fax
=
fay
=
faz
=
0.0
;
zaix
=
zaiy
=
zaiz
=
0.0
;
zajx
=
zajy
=
zajz
=
0.0
;
}
forcecoulx
=
fdx
+
fax
;
forcecouly
=
fdy
+
fay
;
forcecoulz
=
fdz
+
faz
;
tixcoul
=
mu
[
i
][
1
]
*
(
zdiz
+
zaiz
)
-
mu
[
i
][
2
]
*
(
zdiy
+
zaiy
);
tiycoul
=
mu
[
i
][
2
]
*
(
zdix
+
zaix
)
-
mu
[
i
][
0
]
*
(
zdiz
+
zaiz
);
tizcoul
=
mu
[
i
][
0
]
*
(
zdiy
+
zaiy
)
-
mu
[
i
][
1
]
*
(
zdix
+
zaix
);
tjxcoul
=
mu
[
j
][
1
]
*
(
zdjz
+
zajz
)
-
mu
[
j
][
2
]
*
(
zdjy
+
zajy
);
tjycoul
=
mu
[
j
][
2
]
*
(
zdjx
+
zajx
)
-
mu
[
j
][
0
]
*
(
zdjz
+
zajz
);
tjzcoul
=
mu
[
j
][
0
]
*
(
zdjy
+
zajy
)
-
mu
[
j
][
1
]
*
(
zdjx
+
zajx
);
}
else
{
forcecoulx
=
forcecouly
=
forcecoulz
=
0.0
;
tixcoul
=
tiycoul
=
tizcoul
=
0.0
;
tjxcoul
=
tjycoul
=
tjzcoul
=
0.0
;
}
// LJ interaction
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
r6inv
=
r2inv
*
r2inv
*
r2inv
;
forcelj
=
r6inv
*
(
lj1
[
itype
][
jtype
]
*
r6inv
-
lj2
[
itype
][
jtype
]);
fforce
=
factor_lj
*
forcelj
*
r2inv
;
}
else
fforce
=
0.0
;
// total force
fx
=
qqrd2e
*
forcecoulx
+
delx
*
fforce
;
fy
=
qqrd2e
*
forcecouly
+
dely
*
fforce
;
fz
=
qqrd2e
*
forcecoulz
+
delz
*
fforce
;
// force & torque accumulation
f
[
i
][
0
]
+=
fx
;
f
[
i
][
1
]
+=
fy
;
f
[
i
][
2
]
+=
fz
;
torque
[
i
][
0
]
+=
qqrd2e
*
tixcoul
;
torque
[
i
][
1
]
+=
qqrd2e
*
tiycoul
;
torque
[
i
][
2
]
+=
qqrd2e
*
tizcoul
;
if
(
newton_pair
||
j
<
nlocal
)
{
f
[
j
][
0
]
-=
fx
;
f
[
j
][
1
]
-=
fy
;
f
[
j
][
2
]
-=
fz
;
torque
[
j
][
0
]
+=
qqrd2e
*
tjxcoul
;
torque
[
j
][
1
]
+=
qqrd2e
*
tjycoul
;
torque
[
j
][
2
]
+=
qqrd2e
*
tjzcoul
;
}
if
(
eflag
)
{
if
(
rsq
<
cut_coulsq
&&
factor_coul
>
0.0
)
{
ecoul
=
qqrd2e
*
(
b0
*
g0
+
b1
*
g1
+
b2
*
g2
);
if
(
factor_coul
<
1.0
)
{
ecoul
*=
factor_coul
;
ecoul
+=
(
1
-
factor_coul
)
*
qqrd2e
*
(
d0
*
g0
+
d1
*
g1
+
d2
*
g2
);
}
}
else
ecoul
=
0.0
;
if
(
rsq
<
cut_ljsq
[
itype
][
jtype
])
{
evdwl
=
r6inv
*
(
lj3
[
itype
][
jtype
]
*
r6inv
-
lj4
[
itype
][
jtype
])
-
offset
[
itype
][
jtype
];
evdwl
*=
factor_lj
;
}
else
evdwl
=
0.0
;
}
if
(
evflag
)
ev_tally_xyz
(
i
,
j
,
nlocal
,
newton_pair
,
evdwl
,
ecoul
,
fx
,
fy
,
fz
,
delx
,
dely
,
delz
);
}
}
}
if
(
vflag_fdotr
)
virial_fdotr_compute
();
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
void
PairLJCutDipoleLong
::
allocate
()
{
allocated
=
1
;
int
n
=
atom
->
ntypes
;
memory
->
create
(
setflag
,
n
+
1
,
n
+
1
,
"pair:setflag"
);
for
(
int
i
=
1
;
i
<=
n
;
i
++
)
for
(
int
j
=
i
;
j
<=
n
;
j
++
)
setflag
[
i
][
j
]
=
0
;
memory
->
create
(
cutsq
,
n
+
1
,
n
+
1
,
"pair:cutsq"
);
memory
->
create
(
cut_lj
,
n
+
1
,
n
+
1
,
"pair:cut_lj"
);
memory
->
create
(
cut_ljsq
,
n
+
1
,
n
+
1
,
"pair:cut_ljsq"
);
memory
->
create
(
epsilon
,
n
+
1
,
n
+
1
,
"pair:epsilon"
);
memory
->
create
(
sigma
,
n
+
1
,
n
+
1
,
"pair:sigma"
);
memory
->
create
(
lj1
,
n
+
1
,
n
+
1
,
"pair:lj1"
);
memory
->
create
(
lj2
,
n
+
1
,
n
+
1
,
"pair:lj2"
);
memory
->
create
(
lj3
,
n
+
1
,
n
+
1
,
"pair:lj3"
);
memory
->
create
(
lj4
,
n
+
1
,
n
+
1
,
"pair:lj4"
);
memory
->
create
(
offset
,
n
+
1
,
n
+
1
,
"pair:offset"
);
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void
PairLJCutDipoleLong
::
settings
(
int
narg
,
char
**
arg
)
{
if
(
narg
<
1
||
narg
>
2
)
error
->
all
(
FLERR
,
"Incorrect args in pair_style command"
);
cut_lj_global
=
force
->
numeric
(
FLERR
,
arg
[
0
]);
if
(
narg
==
1
)
cut_coul
=
cut_lj_global
;
else
cut_coul
=
force
->
numeric
(
FLERR
,
arg
[
1
]);
// reset cutoffs that have been explicitly set
if
(
allocated
)
{
int
i
,
j
;
for
(
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
for
(
j
=
i
+
1
;
j
<=
atom
->
ntypes
;
j
++
)
if
(
setflag
[
i
][
j
])
cut_lj
[
i
][
j
]
=
cut_lj_global
;
}
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void
PairLJCutDipoleLong
::
coeff
(
int
narg
,
char
**
arg
)
{
if
(
narg
<
4
||
narg
>
5
)
error
->
all
(
FLERR
,
"Incorrect args for pair coefficients"
);
if
(
!
allocated
)
allocate
();
int
ilo
,
ihi
,
jlo
,
jhi
;
force
->
bounds
(
arg
[
0
],
atom
->
ntypes
,
ilo
,
ihi
);
force
->
bounds
(
arg
[
1
],
atom
->
ntypes
,
jlo
,
jhi
);
double
epsilon_one
=
force
->
numeric
(
FLERR
,
arg
[
2
]);
double
sigma_one
=
force
->
numeric
(
FLERR
,
arg
[
3
]);
double
cut_lj_one
=
cut_lj_global
;
if
(
narg
==
5
)
cut_lj_one
=
force
->
numeric
(
FLERR
,
arg
[
4
]);
int
count
=
0
;
for
(
int
i
=
ilo
;
i
<=
ihi
;
i
++
)
{
for
(
int
j
=
MAX
(
jlo
,
i
);
j
<=
jhi
;
j
++
)
{
epsilon
[
i
][
j
]
=
epsilon_one
;
sigma
[
i
][
j
]
=
sigma_one
;
cut_lj
[
i
][
j
]
=
cut_lj_one
;
setflag
[
i
][
j
]
=
1
;
count
++
;
}
}
if
(
count
==
0
)
error
->
all
(
FLERR
,
"Incorrect args for pair coefficients"
);
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double
PairLJCutDipoleLong
::
init_one
(
int
i
,
int
j
)
{
if
(
setflag
[
i
][
j
]
==
0
)
{
epsilon
[
i
][
j
]
=
mix_energy
(
epsilon
[
i
][
i
],
epsilon
[
j
][
j
],
sigma
[
i
][
i
],
sigma
[
j
][
j
]);
sigma
[
i
][
j
]
=
mix_distance
(
sigma
[
i
][
i
],
sigma
[
j
][
j
]);
cut_lj
[
i
][
j
]
=
mix_distance
(
cut_lj
[
i
][
i
],
cut_lj
[
j
][
j
]);
}
double
cut
=
MAX
(
cut_lj
[
i
][
j
],
cut_coul
);
cut_ljsq
[
i
][
j
]
=
cut_lj
[
i
][
j
]
*
cut_lj
[
i
][
j
];
lj1
[
i
][
j
]
=
48.0
*
epsilon
[
i
][
j
]
*
pow
(
sigma
[
i
][
j
],
12.0
);
lj2
[
i
][
j
]
=
24.0
*
epsilon
[
i
][
j
]
*
pow
(
sigma
[
i
][
j
],
6.0
);
lj3
[
i
][
j
]
=
4.0
*
epsilon
[
i
][
j
]
*
pow
(
sigma
[
i
][
j
],
12.0
);
lj4
[
i
][
j
]
=
4.0
*
epsilon
[
i
][
j
]
*
pow
(
sigma
[
i
][
j
],
6.0
);
if
(
offset_flag
)
{
double
ratio
=
sigma
[
i
][
j
]
/
cut_lj
[
i
][
j
];
offset
[
i
][
j
]
=
4.0
*
epsilon
[
i
][
j
]
*
(
pow
(
ratio
,
12.0
)
-
pow
(
ratio
,
6.0
));
}
else
offset
[
i
][
j
]
=
0.0
;
cut_ljsq
[
j
][
i
]
=
cut_ljsq
[
i
][
j
];
lj1
[
j
][
i
]
=
lj1
[
i
][
j
];
lj2
[
j
][
i
]
=
lj2
[
i
][
j
];
lj3
[
j
][
i
]
=
lj3
[
i
][
j
];
lj4
[
j
][
i
]
=
lj4
[
i
][
j
];
offset
[
j
][
i
]
=
offset
[
i
][
j
];
return
cut
;
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void
PairLJCutDipoleLong
::
init_style
()
{
if
(
!
atom
->
q_flag
||
!
atom
->
mu_flag
||
!
atom
->
torque_flag
)
error
->
all
(
FLERR
,
"Pair dipole/long requires atom attributes q, mu, torque"
);
if
(
strcmp
(
update
->
unit_style
,
"electron"
)
==
0
)
error
->
all
(
FLERR
,
"Cannot (yet) use 'electron' units with dipoles"
);
// insure use of KSpace long-range solver, set g_ewald
if
(
force
->
kspace
==
NULL
)
error
->
all
(
FLERR
,
"Pair style requires a KSpace style"
);
g_ewald
=
force
->
kspace
->
g_ewald
;
cut_coulsq
=
cut_coul
*
cut_coul
;
neighbor
->
request
(
this
,
instance_me
);
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void
PairLJCutDipoleLong
::
write_restart
(
FILE
*
fp
)
{
write_restart_settings
(
fp
);
int
i
,
j
;
for
(
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
for
(
j
=
i
;
j
<=
atom
->
ntypes
;
j
++
)
{
fwrite
(
&
setflag
[
i
][
j
],
sizeof
(
int
),
1
,
fp
);
if
(
setflag
[
i
][
j
])
{
fwrite
(
&
epsilon
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
sigma
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
cut_lj
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
}
}
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void
PairLJCutDipoleLong
::
read_restart
(
FILE
*
fp
)
{
read_restart_settings
(
fp
);
allocate
();
int
i
,
j
;
int
me
=
comm
->
me
;
for
(
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
for
(
j
=
i
;
j
<=
atom
->
ntypes
;
j
++
)
{
if
(
me
==
0
)
fread
(
&
setflag
[
i
][
j
],
sizeof
(
int
),
1
,
fp
);
MPI_Bcast
(
&
setflag
[
i
][
j
],
1
,
MPI_INT
,
0
,
world
);
if
(
setflag
[
i
][
j
])
{
if
(
me
==
0
)
{
fread
(
&
epsilon
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fread
(
&
sigma
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fread
(
&
cut_lj
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
}
MPI_Bcast
(
&
epsilon
[
i
][
j
],
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
sigma
[
i
][
j
],
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
cut_lj
[
i
][
j
],
1
,
MPI_DOUBLE
,
0
,
world
);
}
}
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void
PairLJCutDipoleLong
::
write_restart_settings
(
FILE
*
fp
)
{
fwrite
(
&
cut_lj_global
,
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
cut_coul
,
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
offset_flag
,
sizeof
(
int
),
1
,
fp
);
fwrite
(
&
mix_flag
,
sizeof
(
int
),
1
,
fp
);
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void
PairLJCutDipoleLong
::
read_restart_settings
(
FILE
*
fp
)
{
if
(
comm
->
me
==
0
)
{
fread
(
&
cut_lj_global
,
sizeof
(
double
),
1
,
fp
);
fread
(
&
cut_coul
,
sizeof
(
double
),
1
,
fp
);
fread
(
&
offset_flag
,
sizeof
(
int
),
1
,
fp
);
fread
(
&
mix_flag
,
sizeof
(
int
),
1
,
fp
);
}
MPI_Bcast
(
&
cut_lj_global
,
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
cut_coul
,
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
offset_flag
,
1
,
MPI_INT
,
0
,
world
);
MPI_Bcast
(
&
mix_flag
,
1
,
MPI_INT
,
0
,
world
);
}
/* ---------------------------------------------------------------------- */
void
*
PairLJCutDipoleLong
::
extract
(
const
char
*
str
,
int
&
dim
)
{
if
(
strcmp
(
str
,
"cut_coul"
)
==
0
)
{
dim
=
0
;
return
(
void
*
)
&
cut_coul
;
}
else
if
(
strcmp
(
str
,
"ewald_order"
)
==
0
)
{
ewald_order
=
0
;
ewald_order
|=
1
<<
1
;
ewald_order
|=
1
<<
3
;
dim
=
0
;
return
(
void
*
)
&
ewald_order
;
}
else
if
(
strcmp
(
str
,
"ewald_mix"
)
==
0
)
{
dim
=
0
;
return
(
void
*
)
&
mix_flag
;
}
return
NULL
;
}
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