Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F84812104
pair_kolmogorov_crespi_z.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
Wed, Sep 25, 00:52
Size
13 KB
Mime Type
text/x-c
Expires
Fri, Sep 27, 00:52 (2 d)
Engine
blob
Format
Raw Data
Handle
21090415
Attached To
rLAMMPS lammps
pair_kolmogorov_crespi_z.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Jaap Kroes (Radboud Universiteit)
e-mail: jaapkroes at gmail dot com
based on previous versions by Merel van Wijk and by Marco Raguzzoni
This is a simplified version of the potential described in
[Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)]
The simplification is that all normals are taken along the z-direction
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_kolmogorov_crespi_z.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neigh_list.h"
#include "memory.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
#define MAXLINE 1024
#define DELTA 4
/* ---------------------------------------------------------------------- */
PairKolmogorovCrespiZ
::
PairKolmogorovCrespiZ
(
LAMMPS
*
lmp
)
:
Pair
(
lmp
)
{
writedata
=
1
;
// initialize element to parameter maps
nelements
=
0
;
elements
=
NULL
;
nparams
=
maxparam
=
0
;
params
=
NULL
;
elem2param
=
NULL
;
map
=
NULL
;
// always compute energy offset
offset_flag
=
1
;
}
/* ---------------------------------------------------------------------- */
PairKolmogorovCrespiZ
::~
PairKolmogorovCrespiZ
()
{
if
(
allocated
)
{
memory
->
destroy
(
setflag
);
memory
->
destroy
(
cutsq
);
memory
->
destroy
(
cut
);
memory
->
destroy
(
offset
);
}
if
(
elements
)
for
(
int
i
=
0
;
i
<
nelements
;
i
++
)
delete
[]
elements
[
i
];
delete
[]
elements
;
memory
->
destroy
(
params
);
memory
->
destroy
(
elem2param
);
if
(
allocated
)
delete
[]
map
;
}
/* ---------------------------------------------------------------------- */
void
PairKolmogorovCrespiZ
::
compute
(
int
eflag
,
int
vflag
)
{
int
i
,
j
,
ii
,
jj
,
inum
,
jnum
,
itype
,
jtype
;
double
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
,
evdwl
,
fpair
,
fpair1
;
double
rsq
,
r
,
rhosq
,
exp1
,
exp2
,
r6
,
r8
;
double
frho
,
sumC
,
sumC2
,
sumCff
,
fsum
,
rdsq
;
int
*
ilist
,
*
jlist
,
*
numneigh
,
**
firstneigh
;
evdwl
=
0.0
;
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
vflag_fdotr
=
0
;
double
**
x
=
atom
->
x
;
double
**
f
=
atom
->
f
;
int
*
type
=
atom
->
type
;
int
nlocal
=
atom
->
nlocal
;
int
newton_pair
=
force
->
newton_pair
;
inum
=
list
->
inum
;
ilist
=
list
->
ilist
;
numneigh
=
list
->
numneigh
;
firstneigh
=
list
->
firstneigh
;
// loop over neighbors of my atoms
for
(
ii
=
0
;
ii
<
inum
;
ii
++
)
{
i
=
ilist
[
ii
];
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
];
j
&=
NEIGHMASK
;
jtype
=
type
[
j
];
delx
=
xtmp
-
x
[
j
][
0
];
dely
=
ytmp
-
x
[
j
][
1
];
delz
=
ztmp
-
x
[
j
][
2
];
// rho^2 = r^2 - (n,r) = r^2 - z^2
rhosq
=
delx
*
delx
+
dely
*
dely
;
rsq
=
rhosq
+
delz
*
delz
;
if
(
rsq
<
cutsq
[
itype
][
jtype
])
{
int
iparam_ij
=
elem2param
[
map
[
itype
]][
map
[
jtype
]];
Param
&
p
=
params
[
iparam_ij
];
r
=
sqrt
(
rsq
);
r6
=
rsq
*
rsq
*
rsq
;
r8
=
r6
*
rsq
;
rdsq
=
rhosq
*
p
.
delta2inv
;
// (rho/delta)^2
// store exponents
exp1
=
exp
(
-
p
.
lambda
*
(
r
-
p
.
z0
));
exp2
=
exp
(
-
rdsq
);
// note that f(rho_ij) equals f(rho_ji) as normals are all along z
sumC
=
p
.
C0
+
p
.
C2
*
rdsq
+
p
.
C4
*
rdsq
*
rdsq
;
sumC2
=
(
2
*
p
.
C2
+
4
*
p
.
C4
*
rdsq
)
*
p
.
delta2inv
;
frho
=
exp2
*
sumC
;
sumCff
=
p
.
C
+
2
*
frho
;
// derivatives
fpair
=
-
6.0
*
p
.
A
*
p
.
z06
/
r8
+
p
.
lambda
*
exp1
/
r
*
sumCff
;
fpair1
=
exp1
*
exp2
*
(
4.0
*
p
.
delta2inv
*
sumC
-
2.0
*
sumC2
);
fsum
=
fpair
+
fpair1
;
f
[
i
][
0
]
+=
delx
*
fsum
;
f
[
i
][
1
]
+=
dely
*
fsum
;
// fi_z does not contain contributions from df/dr
// because rho_ij does not depend on z_i or z_j
f
[
i
][
2
]
+=
delz
*
fpair
;
if
(
newton_pair
||
j
<
nlocal
)
{
f
[
j
][
0
]
-=
delx
*
fsum
;
f
[
j
][
1
]
-=
dely
*
fsum
;
f
[
j
][
2
]
-=
delz
*
fpair
;
}
if
(
eflag
)
{
evdwl
=
-
p
.
A
*
p
.
z06
/
r6
+
exp1
*
sumCff
-
offset
[
itype
][
jtype
];
}
if
(
evflag
){
ev_tally_xyz
(
i
,
j
,
nlocal
,
newton_pair
,
evdwl
,
0
,
fsum
,
fsum
,
fpair
,
delx
,
dely
,
delz
);
}
}
}
}
if
(
vflag_fdotr
)
virial_fdotr_compute
();
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
void
PairKolmogorovCrespiZ
::
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
,
n
+
1
,
n
+
1
,
"pair:cut"
);
memory
->
create
(
offset
,
n
+
1
,
n
+
1
,
"pair:offset"
);
map
=
new
int
[
atom
->
ntypes
+
1
];
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void
PairKolmogorovCrespiZ
::
settings
(
int
narg
,
char
**
arg
)
{
if
(
narg
!=
1
)
error
->
all
(
FLERR
,
"Illegal pair_style command"
);
if
(
strcmp
(
force
->
pair_style
,
"hybrid/overlay"
)
!=
0
)
error
->
all
(
FLERR
,
"ERROR: requires hybrid/overlay pair_style"
);
cut_global
=
force
->
numeric
(
FLERR
,
arg
[
0
]);
// reset cutoffs that have been explicitly set
if
(
allocated
)
{
int
i
,
j
;
for
(
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
for
(
j
=
i
;
j
<=
atom
->
ntypes
;
j
++
)
if
(
setflag
[
i
][
j
])
cut
[
i
][
j
]
=
cut_global
;
}
}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void
PairKolmogorovCrespiZ
::
coeff
(
int
narg
,
char
**
arg
)
{
int
i
,
j
,
n
;
if
(
narg
!=
3
+
atom
->
ntypes
)
error
->
all
(
FLERR
,
"Incorrect args for pair coefficients"
);
if
(
!
allocated
)
allocate
();
int
ilo
,
ihi
,
jlo
,
jhi
;
force
->
bounds
(
FLERR
,
arg
[
0
],
atom
->
ntypes
,
ilo
,
ihi
);
force
->
bounds
(
FLERR
,
arg
[
1
],
atom
->
ntypes
,
jlo
,
jhi
);
// read args that map atom types to elements in potential file
// map[i] = which element the Ith atom type is, -1 if NULL
// nelements = # of unique elements
// elements = list of element names
if
(
elements
)
{
for
(
i
=
0
;
i
<
nelements
;
i
++
)
delete
[]
elements
[
i
];
delete
[]
elements
;
}
elements
=
new
char
*
[
atom
->
ntypes
];
for
(
i
=
0
;
i
<
atom
->
ntypes
;
i
++
)
elements
[
i
]
=
NULL
;
nelements
=
0
;
for
(
i
=
3
;
i
<
narg
;
i
++
)
{
if
(
strcmp
(
arg
[
i
],
"NULL"
)
==
0
)
{
map
[
i
-
2
]
=
-
1
;
continue
;
}
for
(
j
=
0
;
j
<
nelements
;
j
++
)
if
(
strcmp
(
arg
[
i
],
elements
[
j
])
==
0
)
break
;
map
[
i
-
2
]
=
j
;
if
(
j
==
nelements
)
{
n
=
strlen
(
arg
[
i
])
+
1
;
elements
[
j
]
=
new
char
[
n
];
strcpy
(
elements
[
j
],
arg
[
i
]);
nelements
++
;
}
}
read_file
(
arg
[
2
]);
double
cut_one
=
cut_global
;
int
count
=
0
;
for
(
int
i
=
ilo
;
i
<=
ihi
;
i
++
)
{
for
(
int
j
=
MAX
(
jlo
,
i
);
j
<=
jhi
;
j
++
)
{
cut
[
i
][
j
]
=
cut_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
PairKolmogorovCrespiZ
::
init_one
(
int
i
,
int
j
)
{
if
(
setflag
[
i
][
j
]
==
0
)
error
->
all
(
FLERR
,
"All pair coeffs are not set"
);
if
(
offset_flag
&&
(
cut
[
i
][
j
]
>
0.0
))
{
int
iparam_ij
=
elem2param
[
map
[
i
]][
map
[
j
]];
Param
&
p
=
params
[
iparam_ij
];
offset
[
i
][
j
]
=
-
p
.
A
*
pow
(
p
.
z0
/
cut
[
i
][
j
],
6
);
}
else
offset
[
i
][
j
]
=
0.0
;
offset
[
j
][
i
]
=
offset
[
i
][
j
];
return
cut
[
i
][
j
];
}
/* ----------------------------------------------------------------------
read Kolmogorov-Crespi potential file
------------------------------------------------------------------------- */
void
PairKolmogorovCrespiZ
::
read_file
(
char
*
filename
)
{
int
params_per_line
=
11
;
char
**
words
=
new
char
*
[
params_per_line
+
1
];
memory
->
sfree
(
params
);
params
=
NULL
;
nparams
=
maxparam
=
0
;
// open file on proc 0
FILE
*
fp
;
if
(
comm
->
me
==
0
)
{
fp
=
force
->
open_potential
(
filename
);
if
(
fp
==
NULL
)
{
char
str
[
128
];
sprintf
(
str
,
"Cannot open KC potential file %s"
,
filename
);
error
->
one
(
FLERR
,
str
);
}
}
// read each line out of file, skipping blank lines or leading '#'
// store line of params if all 3 element tags are in element list
int
i
,
j
,
n
,
m
,
nwords
,
ielement
,
jelement
;
char
line
[
MAXLINE
],
*
ptr
;
int
eof
=
0
;
while
(
1
)
{
if
(
comm
->
me
==
0
)
{
ptr
=
fgets
(
line
,
MAXLINE
,
fp
);
if
(
ptr
==
NULL
)
{
eof
=
1
;
fclose
(
fp
);
}
else
n
=
strlen
(
line
)
+
1
;
}
MPI_Bcast
(
&
eof
,
1
,
MPI_INT
,
0
,
world
);
if
(
eof
)
break
;
MPI_Bcast
(
&
n
,
1
,
MPI_INT
,
0
,
world
);
MPI_Bcast
(
line
,
n
,
MPI_CHAR
,
0
,
world
);
// strip comment, skip line if blank
if
((
ptr
=
strchr
(
line
,
'#'
)))
*
ptr
=
'\0'
;
nwords
=
atom
->
count_words
(
line
);
if
(
nwords
==
0
)
continue
;
// concatenate additional lines until have params_per_line words
while
(
nwords
<
params_per_line
)
{
n
=
strlen
(
line
);
if
(
comm
->
me
==
0
)
{
ptr
=
fgets
(
&
line
[
n
],
MAXLINE
-
n
,
fp
);
if
(
ptr
==
NULL
)
{
eof
=
1
;
fclose
(
fp
);
}
else
n
=
strlen
(
line
)
+
1
;
}
MPI_Bcast
(
&
eof
,
1
,
MPI_INT
,
0
,
world
);
if
(
eof
)
break
;
MPI_Bcast
(
&
n
,
1
,
MPI_INT
,
0
,
world
);
MPI_Bcast
(
line
,
n
,
MPI_CHAR
,
0
,
world
);
if
((
ptr
=
strchr
(
line
,
'#'
)))
*
ptr
=
'\0'
;
nwords
=
atom
->
count_words
(
line
);
}
if
(
nwords
!=
params_per_line
)
error
->
all
(
FLERR
,
"Insufficient format in KC potential file"
);
// words = ptrs to all words in line
nwords
=
0
;
words
[
nwords
++
]
=
strtok
(
line
,
"
\t\n\r\f
"
);
while
((
words
[
nwords
++
]
=
strtok
(
NULL
,
"
\t\n\r\f
"
)))
continue
;
// ielement,jelement = 1st args
// if these 2 args are in element list, then parse this line
// else skip to next line (continue)
for
(
ielement
=
0
;
ielement
<
nelements
;
ielement
++
)
if
(
strcmp
(
words
[
0
],
elements
[
ielement
])
==
0
)
break
;
if
(
ielement
==
nelements
)
continue
;
for
(
jelement
=
0
;
jelement
<
nelements
;
jelement
++
)
if
(
strcmp
(
words
[
1
],
elements
[
jelement
])
==
0
)
break
;
if
(
jelement
==
nelements
)
continue
;
// load up parameter settings and error check their values
if
(
nparams
==
maxparam
)
{
maxparam
+=
DELTA
;
params
=
(
Param
*
)
memory
->
srealloc
(
params
,
maxparam
*
sizeof
(
Param
),
"pair:params"
);
}
params
[
nparams
].
ielement
=
ielement
;
params
[
nparams
].
jelement
=
jelement
;
params
[
nparams
].
z0
=
atof
(
words
[
2
]);
params
[
nparams
].
C0
=
atof
(
words
[
3
]);
params
[
nparams
].
C2
=
atof
(
words
[
4
]);
params
[
nparams
].
C4
=
atof
(
words
[
5
]);
params
[
nparams
].
C
=
atof
(
words
[
6
]);
params
[
nparams
].
delta
=
atof
(
words
[
7
]);
params
[
nparams
].
lambda
=
atof
(
words
[
8
]);
params
[
nparams
].
A
=
atof
(
words
[
9
]);
// S provides a convenient scaling of all energies
params
[
nparams
].
S
=
atof
(
words
[
10
]);
// energies in meV further scaled by S
double
meV
=
1.0e-3
*
params
[
nparams
].
S
;
params
[
nparams
].
C
*=
meV
;
params
[
nparams
].
A
*=
meV
;
params
[
nparams
].
C0
*=
meV
;
params
[
nparams
].
C2
*=
meV
;
params
[
nparams
].
C4
*=
meV
;
// precompute some quantities
params
[
nparams
].
delta2inv
=
pow
(
params
[
nparams
].
delta
,
-
2
);
params
[
nparams
].
z06
=
pow
(
params
[
nparams
].
z0
,
6
);
nparams
++
;
if
(
nparams
>=
pow
(
atom
->
ntypes
,
3
))
break
;
}
memory
->
destroy
(
elem2param
);
memory
->
create
(
elem2param
,
nelements
,
nelements
,
"pair:elem2param"
);
for
(
i
=
0
;
i
<
nelements
;
i
++
)
{
for
(
j
=
0
;
j
<
nelements
;
j
++
)
{
n
=
-
1
;
for
(
m
=
0
;
m
<
nparams
;
m
++
)
{
if
(
i
==
params
[
m
].
ielement
&&
j
==
params
[
m
].
jelement
)
{
if
(
n
>=
0
)
error
->
all
(
FLERR
,
"Potential file has duplicate entry"
);
n
=
m
;
}
}
if
(
n
<
0
)
error
->
all
(
FLERR
,
"Potential file is missing an entry"
);
elem2param
[
i
][
j
]
=
n
;
}
}
delete
[]
words
;
}
/* ---------------------------------------------------------------------- */
Event Timeline
Log In to Comment