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rLAMMPS lammps
pair_gw.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
(
gw
,
PairGW
)
#else
#ifndef LMP_PAIR_GW_H
#define LMP_PAIR_GW_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairGW
:
public
Pair
{
public:
PairGW
(
class
LAMMPS
*
);
virtual
~
PairGW
();
virtual
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
void
init_style
();
double
init_one
(
int
,
int
);
protected:
struct
Param
{
double
lam1
,
lam2
,
lam3
;
double
c
,
d
,
h
;
double
gamma
,
powerm
;
double
powern
,
beta
;
double
biga
,
bigb
,
bigd
,
bigr
;
double
cut
,
cutsq
;
double
c1
,
c2
,
c3
,
c4
;
int
ielement
,
jelement
,
kelement
;
int
powermint
;
double
Z_i
,
Z_j
;
double
ZBLcut
,
ZBLexpscale
;
};
Param
*
params
;
// parameter set for an I-J-K interaction
char
**
elements
;
// names of unique elements
int
***
elem2param
;
// mapping from element triplets to paramegw
int
*
map
;
// mapping from atom types to elements
double
cutmax
;
// max cutoff for all elements
int
nelements
;
// # of unique elements
int
nparams
;
// # of stored parameter sets
int
maxparam
;
// max # of parameter sets
int
**
pages
;
// neighbor list pages
int
maxlocal
;
// size of numneigh, firstneigh arrays
int
maxpage
;
// # of pages currently allocated
int
pgsize
;
// size of neighbor page
int
oneatom
;
// max # of neighbors for one atom
int
*
GW_numneigh
;
// # of pair neighbors for each atom
int
**
GW_firstneigh
;
// ptr to 1st neighbor of each atom
void
GW_neigh
();
void
add_pages
(
int
howmany
=
1
);
void
allocate
();
virtual
void
read_file
(
char
*
);
void
setup_params
();
virtual
void
repulsive
(
Param
*
,
double
,
double
&
,
int
,
double
&
);
double
zeta
(
Param
*
,
double
,
double
,
double
*
,
double
*
);
virtual
void
force_zeta
(
Param
*
,
double
,
double
,
double
&
,
double
&
,
int
,
double
&
);
void
attractive
(
Param
*
,
double
,
double
,
double
,
double
*
,
double
*
,
double
*
,
double
*
,
double
*
);
double
gw_fc
(
double
,
Param
*
);
double
gw_fc_d
(
double
,
Param
*
);
virtual
double
gw_fa
(
double
,
Param
*
);
virtual
double
gw_fa_d
(
double
,
Param
*
);
double
gw_bij
(
double
,
Param
*
);
double
gw_bij_d
(
double
,
Param
*
);
void
gw_zetaterm_d
(
double
,
double
*
,
double
,
double
*
,
double
,
double
*
,
double
*
,
double
*
,
Param
*
);
void
costheta_d
(
double
*
,
double
,
double
*
,
double
,
double
*
,
double
*
,
double
*
);
// inlined functions for efficiency
inline
double
gw_gijk
(
const
double
costheta
,
const
Param
*
const
param
)
const
{
const
double
gw_c
=
param
->
c
*
param
->
c
;
const
double
gw_d
=
param
->
d
*
param
->
d
;
const
double
hcth
=
param
->
h
-
costheta
;
//printf("gw_gijk: gw_c=%f gw_d=%f hcth=%f=%f-%f\n", gw_c, gw_d, hcth, param->h, costheta);
return
param
->
gamma
*
(
1.0
+
gw_c
/
gw_d
-
gw_c
/
(
gw_d
+
hcth
*
hcth
));
}
inline
double
gw_gijk_d
(
const
double
costheta
,
const
Param
*
const
param
)
const
{
const
double
gw_c
=
param
->
c
*
param
->
c
;
const
double
gw_d
=
param
->
d
*
param
->
d
;
const
double
hcth
=
param
->
h
-
costheta
;
const
double
numerator
=
-
2.0
*
gw_c
*
hcth
;
const
double
denominator
=
1.0
/
(
gw_d
+
hcth
*
hcth
);
return
param
->
gamma
*
numerator
*
denominator
*
denominator
;
}
inline
double
vec3_dot
(
const
double
x
[
3
],
const
double
y
[
3
])
const
{
return
x
[
0
]
*
y
[
0
]
+
x
[
1
]
*
y
[
1
]
+
x
[
2
]
*
y
[
2
];
}
inline
void
vec3_add
(
const
double
x
[
3
],
const
double
y
[
3
],
double
*
const
z
)
const
{
z
[
0
]
=
x
[
0
]
+
y
[
0
];
z
[
1
]
=
x
[
1
]
+
y
[
1
];
z
[
2
]
=
x
[
2
]
+
y
[
2
];
}
inline
void
vec3_scale
(
const
double
k
,
const
double
x
[
3
],
double
y
[
3
])
const
{
y
[
0
]
=
k
*
x
[
0
];
y
[
1
]
=
k
*
x
[
1
];
y
[
2
]
=
k
*
x
[
2
];
}
inline
void
vec3_scaleadd
(
const
double
k
,
const
double
x
[
3
],
const
double
y
[
3
],
double
*
const
z
)
const
{
z
[
0
]
=
k
*
x
[
0
]
+
y
[
0
];
z
[
1
]
=
k
*
x
[
1
]
+
y
[
1
];
z
[
2
]
=
k
*
x
[
2
]
+
y
[
2
];
}
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style GW requires atom IDs
This is a requirement to use the GW potential.
E: Pair style GW requires newton pair on
See the newton command. This is a restriction to use the GW
potential.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Cannot open GW potential file %s
The specified GW potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect format in GW potential file
Incorrect number of words per line in the potential file.
E: Illegal GW parameter
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
The potential file for a SW or GW potential has more than
one entry for the same 3 ordered elements.
E: Potential file is missing an entry
The potential file for a SW or GW potential does not have a
needed entry.
*/
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