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pair_lj_long_dipole_long.cpp
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rLAMMPS lammps
pair_lj_long_dipole_long.cpp
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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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Pieter J. in 't Veld and Stan Moore (Sandia)
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "math_const.h"
#include "math_vector.h"
#include "pair_lj_long_dipole_long.h"
#include "atom.h"
#include "comm.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "force.h"
#include "kspace.h"
#include "update.h"
#include "integrate.h"
#include "respa.h"
#include "memory.h"
#include "error.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
// ----------------------------------------------------------------------
PairLJLongDipoleLong
::
PairLJLongDipoleLong
(
LAMMPS
*
lmp
)
:
Pair
(
lmp
)
{
dispersionflag
=
ewaldflag
=
dipoleflag
=
1
;
respa_enable
=
0
;
single_enable
=
0
;
}
// ----------------------------------------------------------------------
// global settings
// ----------------------------------------------------------------------
void
PairLJLongDipoleLong
::
options
(
char
**
arg
,
int
order
)
{
const
char
*
option
[]
=
{
"long"
,
"cut"
,
"off"
,
NULL
};
int
i
;
if
(
!*
arg
)
error
->
all
(
FLERR
,
"Illegal pair_style lj/long/dipole/long command"
);
for
(
i
=
0
;
option
[
i
]
&&
strcmp
(
arg
[
0
],
option
[
i
]);
++
i
);
switch
(
i
)
{
default
:
error
->
all
(
FLERR
,
"Illegal pair_style lj/long/dipole/long command"
);
case
0
:
ewald_order
|=
1
<<
order
;
break
;
// set kspace r^-order
case
2
:
ewald_off
|=
1
<<
order
;
// turn r^-order off
case
1
:
break
;
}
}
void
PairLJLongDipoleLong
::
settings
(
int
narg
,
char
**
arg
)
{
if
(
narg
!=
3
&&
narg
!=
4
)
error
->
all
(
FLERR
,
"Illegal pair_style command"
);
ewald_off
=
0
;
ewald_order
=
0
;
options
(
arg
,
6
);
options
(
++
arg
,
3
);
options
(
arg
,
1
);
if
(
!
comm
->
me
&&
ewald_order
&
(
1
<<
6
))
error
->
warning
(
FLERR
,
"Geometric mixing assumed for 1/r^6 coefficients"
);
if
(
!
comm
->
me
&&
ewald_order
==
((
1
<<
3
)
|
(
1
<<
6
)))
error
->
warning
(
FLERR
,
"Using largest cut-off for lj/long/dipole/long long long"
);
if
(
!*
(
++
arg
))
error
->
all
(
FLERR
,
"Cut-offs missing in pair_style lj/long/dipole/long"
);
if
(
!
((
ewald_order
^
ewald_off
)
&
(
1
<<
3
)))
error
->
all
(
FLERR
,
"Coulombic cut not supported in pair_style lj/long/dipole/long"
);
cut_lj_global
=
force
->
numeric
(
FLERR
,
*
(
arg
++
));
if
(
narg
==
4
&&
(
ewald_order
==
74
))
error
->
all
(
FLERR
,
"Only one cut-off allowed when requesting all long"
);
if
(
narg
==
4
)
cut_coul
=
force
->
numeric
(
FLERR
,
*
(
arg
++
));
else
cut_coul
=
cut_lj_global
;
if
(
allocated
)
{
// reset explicit cuts
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
;
}
}
// ----------------------------------------------------------------------
// free all arrays
// ----------------------------------------------------------------------
PairLJLongDipoleLong
::~
PairLJLongDipoleLong
()
{
if
(
allocated
)
{
memory
->
destroy
(
setflag
);
memory
->
destroy
(
cutsq
);
memory
->
destroy
(
cut_lj_read
);
memory
->
destroy
(
cut_lj
);
memory
->
destroy
(
cut_ljsq
);
memory
->
destroy
(
epsilon_read
);
memory
->
destroy
(
epsilon
);
memory
->
destroy
(
sigma_read
);
memory
->
destroy
(
sigma
);
memory
->
destroy
(
lj1
);
memory
->
destroy
(
lj2
);
memory
->
destroy
(
lj3
);
memory
->
destroy
(
lj4
);
memory
->
destroy
(
offset
);
}
//if (ftable) free_tables();
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
void
PairLJLongDipoleLong
::
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_read
,
n
+
1
,
n
+
1
,
"pair:cut_lj_read"
);
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_read
,
n
+
1
,
n
+
1
,
"pair:epsilon_read"
);
memory
->
create
(
epsilon
,
n
+
1
,
n
+
1
,
"pair:epsilon"
);
memory
->
create
(
sigma_read
,
n
+
1
,
n
+
1
,
"pair:sigma_read"
);
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"
);
}
/* ----------------------------------------------------------------------
extract protected data from object
------------------------------------------------------------------------- */
void
*
PairLJLongDipoleLong
::
extract
(
const
char
*
id
,
int
&
dim
)
{
const
char
*
ids
[]
=
{
"B"
,
"sigma"
,
"epsilon"
,
"ewald_order"
,
"ewald_cut"
,
"ewald_mix"
,
"cut_coul"
,
"cut_vdwl"
,
NULL
};
void
*
ptrs
[]
=
{
lj4
,
sigma
,
epsilon
,
&
ewald_order
,
&
cut_coul
,
&
mix_flag
,
&
cut_coul
,
&
cut_lj_global
,
NULL
};
int
i
;
for
(
i
=
0
;
ids
[
i
]
&&
strcmp
(
ids
[
i
],
id
);
++
i
);
if
(
i
<=
2
)
dim
=
2
;
else
dim
=
0
;
return
ptrs
[
i
];
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void
PairLJLongDipoleLong
::
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_read
[
i
][
j
]
=
epsilon_one
;
sigma_read
[
i
][
j
]
=
sigma_one
;
cut_lj_read
[
i
][
j
]
=
cut_lj_one
;
setflag
[
i
][
j
]
=
1
;
count
++
;
}
}
if
(
count
==
0
)
error
->
all
(
FLERR
,
"Incorrect args for pair coefficients"
);
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void
PairLJLongDipoleLong
::
init_style
()
{
const
char
*
style3
[]
=
{
"ewald/disp"
,
NULL
};
const
char
*
style6
[]
=
{
"ewald/disp"
,
NULL
};
int
i
;
if
(
strcmp
(
update
->
unit_style
,
"electron"
)
==
0
)
error
->
all
(
FLERR
,
"Cannot (yet) use 'electron' units with dipoles"
);
// require an atom style with charge defined
if
(
!
atom
->
q_flag
&&
(
ewald_order
&
(
1
<<
1
)))
error
->
all
(
FLERR
,
"Invoking coulombic in pair style lj/long/dipole/long requires atom attribute q"
);
if
(
!
atom
->
mu
&&
(
ewald_order
&
(
1
<<
3
)))
error
->
all
(
FLERR
,
"Pair lj/long/dipole/long requires atom attributes mu, torque"
);
if
(
!
atom
->
torque
&&
(
ewald_order
&
(
1
<<
3
)))
error
->
all
(
FLERR
,
"Pair lj/long/dipole/long requires atom attributes mu, torque"
);
neighbor
->
request
(
this
,
instance_me
);
cut_coulsq
=
cut_coul
*
cut_coul
;
// ensure use of KSpace long-range solver, set g_ewald
if
(
ewald_order
&
(
1
<<
3
))
{
// r^-1 kspace
if
(
force
->
kspace
==
NULL
)
error
->
all
(
FLERR
,
"Pair style requires a KSpace style"
);
for
(
i
=
0
;
style3
[
i
]
&&
strcmp
(
force
->
kspace_style
,
style3
[
i
]);
++
i
);
if
(
!
style3
[
i
])
error
->
all
(
FLERR
,
"Pair style requires use of kspace_style ewald/disp"
);
}
if
(
ewald_order
&
(
1
<<
6
))
{
// r^-6 kspace
if
(
force
->
kspace
==
NULL
)
error
->
all
(
FLERR
,
"Pair style requires a KSpace style"
);
for
(
i
=
0
;
style6
[
i
]
&&
strcmp
(
force
->
kspace_style
,
style6
[
i
]);
++
i
);
if
(
!
style6
[
i
])
error
->
all
(
FLERR
,
"Pair style requires use of kspace_style ewald/disp"
);
}
if
(
force
->
kspace
)
g_ewald
=
force
->
kspace
->
g_ewald
;
}
/* ----------------------------------------------------------------------
neighbor callback to inform pair style of neighbor list to use
regular or rRESPA
------------------------------------------------------------------------- */
void
PairLJLongDipoleLong
::
init_list
(
int
id
,
NeighList
*
ptr
)
{
if
(
id
==
0
)
list
=
ptr
;
else
if
(
id
==
1
)
listinner
=
ptr
;
else
if
(
id
==
2
)
listmiddle
=
ptr
;
else
if
(
id
==
3
)
listouter
=
ptr
;
if
(
id
)
error
->
all
(
FLERR
,
"Pair style lj/long/dipole/long does not currently support respa"
);
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
double
PairLJLongDipoleLong
::
init_one
(
int
i
,
int
j
)
{
if
((
ewald_order
&
(
1
<<
6
))
||
(
setflag
[
i
][
j
]
==
0
))
{
epsilon
[
i
][
j
]
=
mix_energy
(
epsilon_read
[
i
][
i
],
epsilon_read
[
j
][
j
],
sigma_read
[
i
][
i
],
sigma_read
[
j
][
j
]);
sigma
[
i
][
j
]
=
mix_distance
(
sigma_read
[
i
][
i
],
sigma_read
[
j
][
j
]);
if
(
ewald_order
&
(
1
<<
6
))
cut_lj
[
i
][
j
]
=
cut_lj_global
;
else
cut_lj
[
i
][
j
]
=
mix_distance
(
cut_lj_read
[
i
][
i
],
cut_lj_read
[
j
][
j
]);
}
else
{
sigma
[
i
][
j
]
=
sigma_read
[
i
][
j
];
epsilon
[
i
][
j
]
=
epsilon_read
[
i
][
j
];
cut_lj
[
i
][
j
]
=
cut_lj_read
[
i
][
j
];
}
double
cut
=
MAX
(
cut_lj
[
i
][
j
],
cut_coul
);
cutsq
[
i
][
j
]
=
cut
*
cut
;
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
);
// check interior rRESPA cutoff
//if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
//error->all(FLERR,"Pair cutoff < Respa interior cutoff");
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
;
cutsq
[
j
][
i
]
=
cutsq
[
i
][
j
];
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
;
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void
PairLJLongDipoleLong
::
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_read
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
sigma_read
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fwrite
(
&
cut_lj_read
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
}
}
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void
PairLJLongDipoleLong
::
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_read
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fread
(
&
sigma_read
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
fread
(
&
cut_lj_read
[
i
][
j
],
sizeof
(
double
),
1
,
fp
);
}
MPI_Bcast
(
&
epsilon_read
[
i
][
j
],
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
sigma_read
[
i
][
j
],
1
,
MPI_DOUBLE
,
0
,
world
);
MPI_Bcast
(
&
cut_lj_read
[
i
][
j
],
1
,
MPI_DOUBLE
,
0
,
world
);
}
}
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void
PairLJLongDipoleLong
::
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
);
fwrite
(
&
ewald_order
,
sizeof
(
int
),
1
,
fp
);
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void
PairLJLongDipoleLong
::
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
);
fread
(
&
ewald_order
,
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
);
MPI_Bcast
(
&
ewald_order
,
1
,
MPI_INT
,
0
,
world
);
}
/* ----------------------------------------------------------------------
compute pair interactions
------------------------------------------------------------------------- */
void
PairLJLongDipoleLong
::
compute
(
int
eflag
,
int
vflag
)
{
double
evdwl
,
ecoul
,
fpair
;
evdwl
=
ecoul
=
0.0
;
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
vflag_fdotr
=
0
;
double
**
x
=
atom
->
x
,
*
x0
=
x
[
0
];
double
**
mu
=
atom
->
mu
,
*
mu0
=
mu
[
0
],
*
imu
,
*
jmu
;
double
**
tq
=
atom
->
torque
,
*
tq0
=
tq
[
0
],
*
tqi
;
double
**
f
=
atom
->
f
,
*
f0
=
f
[
0
],
*
fi
=
f0
,
fx
,
fy
,
fz
;
double
*
q
=
atom
->
q
,
qi
=
0
,
qj
;
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
order3
=
ewald_order
&
(
1
<<
3
),
order6
=
ewald_order
&
(
1
<<
6
);
int
*
ineigh
,
*
ineighn
,
*
jneigh
,
*
jneighn
,
typei
,
typej
,
ni
;
double
*
cutsqi
,
*
cut_ljsqi
,
*
lj1i
,
*
lj2i
,
*
lj3i
,
*
lj4i
,
*
offseti
;
double
rsq
,
r2inv
,
force_coul
,
force_lj
;
double
g2
=
g_ewald
*
g_ewald
,
g6
=
g2
*
g2
*
g2
,
g8
=
g6
*
g2
;
double
B0
,
B1
,
B2
,
B3
,
G0
,
G1
,
G2
,
mudi
,
mudj
,
muij
;
vector
force_d
=
VECTOR_NULL
,
ti
=
VECTOR_NULL
,
tj
=
VECTOR_NULL
;
vector
mui
,
muj
,
xi
,
d
;
double
C1
=
2.0
*
g_ewald
/
MY_PIS
;
double
C2
=
2.0
*
g2
*
C1
;
double
C3
=
2.0
*
g2
*
C2
;
ineighn
=
(
ineigh
=
list
->
ilist
)
+
list
->
inum
;
for
(;
ineigh
<
ineighn
;
++
ineigh
)
{
// loop over all neighs
i
=
*
ineigh
;
fi
=
f0
+
3
*
i
;
tqi
=
tq0
+
3
*
i
;
qi
=
q
[
i
];
// 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
));
memcpy
(
mui
,
imu
=
mu0
+
(
i
<<
2
),
sizeof
(
vector
));
jneighn
=
(
jneigh
=
list
->
firstneigh
[
i
])
+
list
->
numneigh
[
i
];
for
(;
jneigh
<
jneighn
;
++
jneigh
)
{
// loop over neighbors
j
=
*
jneigh
;
ni
=
sbmask
(
j
);
// special index
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
(
order3
&&
(
rsq
<
cut_coulsq
))
{
// dipole
memcpy
(
muj
,
jmu
=
mu0
+
(
j
<<
2
),
sizeof
(
vector
));
{
// series real space
register
double
r
=
sqrt
(
rsq
);
register
double
x
=
g_ewald
*
r
;
register
double
f
=
exp
(
-
x
*
x
)
*
qqrd2e
;
B0
=
1.0
/
(
1.0
+
EWALD_P
*
x
);
// eqn 2.8
B0
*=
((((
A5
*
B0
+
A4
)
*
B0
+
A3
)
*
B0
+
A2
)
*
B0
+
A1
)
*
f
/
r
;
B1
=
(
B0
+
C1
*
f
)
*
r2inv
;
B2
=
(
3.0
*
B1
+
C2
*
f
)
*
r2inv
;
B3
=
(
5.0
*
B2
+
C3
*
f
)
*
r2inv
;
mudi
=
mui
[
0
]
*
d
[
0
]
+
mui
[
1
]
*
d
[
1
]
+
mui
[
2
]
*
d
[
2
];
mudj
=
muj
[
0
]
*
d
[
0
]
+
muj
[
1
]
*
d
[
1
]
+
muj
[
2
]
*
d
[
2
];
muij
=
mui
[
0
]
*
muj
[
0
]
+
mui
[
1
]
*
muj
[
1
]
+
mui
[
2
]
*
muj
[
2
];
G0
=
qi
*
(
qj
=
q
[
j
]);
// eqn 2.10
G1
=
qi
*
mudj
-
qj
*
mudi
+
muij
;
G2
=
-
mudi
*
mudj
;
force_coul
=
G0
*
B1
+
G1
*
B2
+
G2
*
B3
;
mudi
*=
B2
;
mudj
*=
B2
;
// torque contribs
ti
[
0
]
=
mudj
*
d
[
0
]
+
(
qj
*
d
[
0
]
-
muj
[
0
])
*
B1
;
ti
[
1
]
=
mudj
*
d
[
1
]
+
(
qj
*
d
[
1
]
-
muj
[
1
])
*
B1
;
ti
[
2
]
=
mudj
*
d
[
2
]
+
(
qj
*
d
[
2
]
-
muj
[
2
])
*
B1
;
if
(
newton_pair
||
j
<
nlocal
)
{
tj
[
0
]
=
mudi
*
d
[
0
]
-
(
qi
*
d
[
0
]
+
mui
[
0
])
*
B1
;
tj
[
1
]
=
mudi
*
d
[
1
]
-
(
qi
*
d
[
1
]
+
mui
[
1
])
*
B1
;
tj
[
2
]
=
mudi
*
d
[
2
]
-
(
qi
*
d
[
2
]
+
mui
[
2
])
*
B1
;
}
if
(
eflag
)
ecoul
=
G0
*
B0
+
G1
*
B1
+
G2
*
B2
;
if
(
ni
>
0
)
{
// adj part, eqn 2.13
force_coul
-=
(
f
=
qqrd2e
*
(
1.0
-
special_coul
[
ni
])
/
r
)
*
(
(
3.0
*
G1
+
15.0
*
G2
*
r2inv
)
*
r2inv
+
G0
)
*
r2inv
;
if
(
eflag
)
ecoul
-=
f
*
((
G1
+
3.0
*
G2
*
r2inv
)
*
r2inv
+
G0
);
B1
-=
f
*
r2inv
;
}
B0
=
mudj
+
qj
*
B1
;
B3
=
-
qi
*
B1
+
mudi
;
// position independent
if
(
ni
>
0
)
B0
-=
f
*
3.0
*
mudj
*
r2inv
*
r2inv
/
B2
;
if
(
ni
>
0
)
B3
-=
f
*
3.0
*
mudi
*
r2inv
*
r2inv
/
B2
;
force_d
[
0
]
=
B0
*
mui
[
0
]
+
B3
*
muj
[
0
];
// force contribs
force_d
[
1
]
=
B0
*
mui
[
1
]
+
B3
*
muj
[
1
];
force_d
[
2
]
=
B0
*
mui
[
2
]
+
B3
*
muj
[
2
];
if
(
ni
>
0
)
{
ti
[
0
]
-=
f
*
(
3.0
*
mudj
*
r2inv
*
r2inv
*
d
[
0
]
/
B2
+
(
qj
*
r2inv
*
d
[
0
]
-
muj
[
0
]
*
r2inv
));
ti
[
1
]
-=
f
*
(
3.0
*
mudj
*
r2inv
*
r2inv
*
d
[
1
]
/
B2
+
(
qj
*
r2inv
*
d
[
1
]
-
muj
[
1
]
*
r2inv
));
ti
[
2
]
-=
f
*
(
3.0
*
mudj
*
r2inv
*
r2inv
*
d
[
2
]
/
B2
+
(
qj
*
r2inv
*
d
[
2
]
-
muj
[
2
]
*
r2inv
));
if
(
newton_pair
||
j
<
nlocal
)
{
tj
[
0
]
-=
f
*
(
3.0
*
mudi
*
r2inv
*
r2inv
*
d
[
0
]
/
B2
-
(
qi
*
r2inv
*
d
[
0
]
+
mui
[
0
]
*
r2inv
));
tj
[
1
]
-=
f
*
(
3.0
*
mudi
*
r2inv
*
r2inv
*
d
[
1
]
/
B2
-
(
qi
*
r2inv
*
d
[
1
]
+
mui
[
1
]
*
r2inv
));
tj
[
2
]
-=
f
*
(
3.0
*
mudi
*
r2inv
*
r2inv
*
d
[
2
]
/
B2
-
(
qi
*
r2inv
*
d
[
2
]
+
mui
[
2
]
*
r2inv
));
}
}
}
// table real space
}
else
{
force_coul
=
ecoul
=
0.0
;
memset
(
force_d
,
0
,
3
*
sizeof
(
double
));
}
if
(
rsq
<
cut_ljsqi
[
typej
])
{
// lj
if
(
order6
)
{
// long-range lj
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
{
// 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
]);
}
}
force_lj
*=
r2inv
;
}
else
force_lj
=
evdwl
=
0.0
;
fpair
=
force_coul
+
force_lj
;
// force
if
(
newton_pair
||
j
<
nlocal
)
{
register
double
*
fj
=
f0
+
(
j
+
(
j
<<
1
));
fi
[
0
]
+=
fx
=
d
[
0
]
*
fpair
+
force_d
[
0
];
fj
[
0
]
-=
fx
;
fi
[
1
]
+=
fy
=
d
[
1
]
*
fpair
+
force_d
[
1
];
fj
[
1
]
-=
fy
;
fi
[
2
]
+=
fz
=
d
[
2
]
*
fpair
+
force_d
[
2
];
fj
[
2
]
-=
fz
;
tqi
[
0
]
+=
mui
[
1
]
*
ti
[
2
]
-
mui
[
2
]
*
ti
[
1
];
// torque
tqi
[
1
]
+=
mui
[
2
]
*
ti
[
0
]
-
mui
[
0
]
*
ti
[
2
];
tqi
[
2
]
+=
mui
[
0
]
*
ti
[
1
]
-
mui
[
1
]
*
ti
[
0
];
register
double
*
tqj
=
tq0
+
(
j
+
(
j
<<
1
));
tqj
[
0
]
+=
muj
[
1
]
*
tj
[
2
]
-
muj
[
2
]
*
tj
[
1
];
tqj
[
1
]
+=
muj
[
2
]
*
tj
[
0
]
-
muj
[
0
]
*
tj
[
2
];
tqj
[
2
]
+=
muj
[
0
]
*
tj
[
1
]
-
muj
[
1
]
*
tj
[
0
];
}
else
{
fi
[
0
]
+=
fx
=
d
[
0
]
*
fpair
+
force_d
[
0
];
// force
fi
[
1
]
+=
fy
=
d
[
1
]
*
fpair
+
force_d
[
1
];
fi
[
2
]
+=
fz
=
d
[
2
]
*
fpair
+
force_d
[
2
];
tqi
[
0
]
+=
mui
[
1
]
*
ti
[
2
]
-
mui
[
2
]
*
ti
[
1
];
// torque
tqi
[
1
]
+=
mui
[
2
]
*
ti
[
0
]
-
mui
[
0
]
*
ti
[
2
];
tqi
[
2
]
+=
mui
[
0
]
*
ti
[
1
]
-
mui
[
1
]
*
ti
[
0
];
}
if
(
evflag
)
ev_tally_xyz
(
i
,
j
,
nlocal
,
newton_pair
,
evdwl
,
ecoul
,
fx
,
fy
,
fz
,
d
[
0
],
d
[
1
],
d
[
2
]);
}
}
if
(
vflag_fdotr
)
virial_fdotr_compute
();
}
/* ---------------------------------------------------------------------- */
/*
double PairLJLongDipoleLong::single(int i, int j, int itype, int jtype,
double rsq, double factor_coul, double factor_lj,
double &fforce)
{
double r6inv, force_coul, force_lj;
double g2 = g_ewald*g_ewald, g6 = g2*g2*g2, g8 = g6*g2, *q = atom->q;
double eng = 0.0;
double r2inv = 1.0/rsq;
if ((ewald_order&(1<<3)) && (rsq < cut_coulsq)) { // coulombic
double *mui = atom->mu[i], *muj = atom->mu[j];
double *xi = atom->x[i], *xj = atom->x[j];
double qi = q[i], qj = q[j];
double G0, G1, G2, B0, B1, B2, B3, mudi, mudj, muij;
vector d = {xi[0]-xj[0], xi[1]-xj[1], xi[2]-xj[2]};
{ // series real space
register double r = sqrt(rsq);
register double x = g_ewald*r;
register double f = exp(-x*x)*qqrd2e;
B0 = 1.0/(1.0+EWALD_P*x); // eqn 2.8
B0 *= ((((A5*B0+A4)*B0+A3)*B0+A2)*B0+A1)*f/r;
B1 = (B0 + C1 * f) * r2inv;
B2 = (3.0*B1 + C2 * f) * r2inv;
B3 = (5.0*B2 + C3 * f) * r2inv;
mudi = mui[0]*d[0]+mui[1]*d[1]+mui[2]*d[2];
mudj = muj[0]*d[0]+muj[1]*d[1]+muj[2]*d[2];
muij = mui[0]*muj[0]+mui[1]*muj[1]+mui[2]*muj[2];
G0 = qi*(qj = q[j]); // eqn 2.10
G1 = qi*mudj-qj*mudi+muij;
G2 = -mudi*mudj;
force_coul = G0*B1+G1*B2+G2*B3;
eng += G0*B0+G1*B1+G2*B2;
if (factor_coul < 1.0) { // adj part, eqn 2.13
force_coul -= (f = force->qqrd2e*(1.0-factor_coul)/r)*(
(3.0*G1+6.0*muij+15.0*G2*r2inv)*r2inv+G0);
eng -= f*((G1+3.0*G2*r2inv)*r2inv+G0);
B1 -= f*r2inv;
}
B0 = mudj*B2-qj*B1; B3 = qi*B1+mudi*B2; // position independent
//force_d[0] = B0*mui[0]+B3*muj[0]; // force contributions
//force_d[1] = B0*mui[1]+B3*muj[1];
//force_d[2] = B0*mui[2]+B3*muj[2];
} // table real space
}
else force_coul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) { // lennard-jones
r6inv = r2inv*r2inv*r2inv;
if (ewald_order&0x40) { // long-range
register double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_lj);
x2 = a2*exp(-x2)*lj4[itype][jtype];
force_lj = factor_lj*(r6inv *= r6inv)*lj1[itype][jtype]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+a2)*x2*rsq+t*lj2[itype][jtype];
eng += factor_lj*r6inv*lj3[itype][jtype]-
g6*((a2+1.0)*a2+0.5)*x2+t*lj4[itype][jtype];
}
else { // cut
force_lj = factor_lj*r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]);
eng += factor_lj*(r6inv*(r6inv*lj3[itype][jtype]-
lj4[itype][jtype])-offset[itype][jtype]);
}
}
else force_lj = 0.0;
fforce = (force_coul+force_lj)*r2inv;
return eng;
}
*/
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