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reaxc_hydrogen_bonds.cpp
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rLAMMPS lammps
reaxc_hydrogen_bonds.cpp
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/*----------------------------------------------------------------------
PuReMD - Purdue ReaxFF Molecular Dynamics Program
Copyright (2010) Purdue University
Hasan Metin Aktulga, hmaktulga@lbl.gov
Joseph Fogarty, jcfogart@mail.usf.edu
Sagar Pandit, pandit@usf.edu
Ananth Y Grama, ayg@cs.purdue.edu
Please cite the related publication:
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
"Parallel Reactive Molecular Dynamics: Numerical Methods and
Algorithmic Techniques", Parallel Computing, in press.
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License as
published by the Free Software Foundation; either version 2 of
the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
See the GNU General Public License for more details:
<http://www.gnu.org/licenses/>.
----------------------------------------------------------------------*/
#include "pair_reaxc.h"
#include "reaxc_hydrogen_bonds.h"
#include "reaxc_bond_orders.h"
#include "reaxc_list.h"
#include "reaxc_valence_angles.h"
#include "reaxc_vector.h"
void
Hydrogen_Bonds
(
reax_system
*
system
,
control_params
*
control
,
simulation_data
*
data
,
storage
*
workspace
,
reax_list
**
lists
,
output_controls
*
out_control
)
{
int
i
,
j
,
k
,
pi
,
pk
;
int
type_i
,
type_j
,
type_k
;
int
start_j
,
end_j
,
hb_start_j
,
hb_end_j
;
int
hblist
[
MAX_BONDS
];
int
itr
,
top
;
int
num_hb_intrs
=
0
;
ivec
rel_jk
;
double
r_jk
,
theta
,
cos_theta
,
sin_xhz4
,
cos_xhz1
,
sin_theta2
;
double
e_hb
,
exp_hb2
,
exp_hb3
,
CEhb1
,
CEhb2
,
CEhb3
;
rvec
dcos_theta_di
,
dcos_theta_dj
,
dcos_theta_dk
;
rvec
dvec_jk
,
force
,
ext_press
;
hbond_parameters
*
hbp
;
bond_order_data
*
bo_ij
;
bond_data
*
pbond_ij
;
far_neighbor_data
*
nbr_jk
;
reax_list
*
bonds
,
*
hbonds
;
bond_data
*
bond_list
;
hbond_data
*
hbond_list
;
// tally variables
double
fi_tmp
[
3
],
fk_tmp
[
3
],
delij
[
3
],
delkj
[
3
];
bonds
=
(
*
lists
)
+
BONDS
;
bond_list
=
bonds
->
select
.
bond_list
;
hbonds
=
(
*
lists
)
+
HBONDS
;
hbond_list
=
hbonds
->
select
.
hbond_list
;
for
(
j
=
0
;
j
<
system
->
n
;
++
j
)
if
(
system
->
reax_param
.
sbp
[
system
->
my_atoms
[
j
].
type
].
p_hbond
==
1
)
{
type_j
=
system
->
my_atoms
[
j
].
type
;
start_j
=
Start_Index
(
j
,
bonds
);
end_j
=
End_Index
(
j
,
bonds
);
hb_start_j
=
Start_Index
(
system
->
my_atoms
[
j
].
Hindex
,
hbonds
);
hb_end_j
=
End_Index
(
system
->
my_atoms
[
j
].
Hindex
,
hbonds
);
if
(
type_j
<
0
)
continue
;
top
=
0
;
for
(
pi
=
start_j
;
pi
<
end_j
;
++
pi
)
{
pbond_ij
=
&
(
bond_list
[
pi
]
);
i
=
pbond_ij
->
nbr
;
type_i
=
system
->
my_atoms
[
i
].
type
;
if
(
type_i
<
0
)
continue
;
bo_ij
=
&
(
pbond_ij
->
bo_data
);
if
(
system
->
reax_param
.
sbp
[
type_i
].
p_hbond
==
2
&&
bo_ij
->
BO
>=
HB_THRESHOLD
)
hblist
[
top
++
]
=
pi
;
}
for
(
pk
=
hb_start_j
;
pk
<
hb_end_j
;
++
pk
)
{
/* set k's varibles */
k
=
hbond_list
[
pk
].
nbr
;
type_k
=
system
->
my_atoms
[
k
].
type
;
if
(
type_k
<
0
)
continue
;
nbr_jk
=
hbond_list
[
pk
].
ptr
;
r_jk
=
nbr_jk
->
d
;
rvec_Scale
(
dvec_jk
,
hbond_list
[
pk
].
scl
,
nbr_jk
->
dvec
);
for
(
itr
=
0
;
itr
<
top
;
++
itr
)
{
pi
=
hblist
[
itr
];
pbond_ij
=
&
(
bonds
->
select
.
bond_list
[
pi
]
);
i
=
pbond_ij
->
nbr
;
if
(
system
->
my_atoms
[
i
].
orig_id
!=
system
->
my_atoms
[
k
].
orig_id
)
{
bo_ij
=
&
(
pbond_ij
->
bo_data
);
type_i
=
system
->
my_atoms
[
i
].
type
;
if
(
type_i
<
0
)
continue
;
hbp
=
&
(
system
->
reax_param
.
hbp
[
type_i
][
type_j
][
type_k
]);
if
(
hbp
->
r0_hb
<=
0.0
)
continue
;
++
num_hb_intrs
;
Calculate_Theta
(
pbond_ij
->
dvec
,
pbond_ij
->
d
,
dvec_jk
,
r_jk
,
&
theta
,
&
cos_theta
);
/* the derivative of cos(theta) */
Calculate_dCos_Theta
(
pbond_ij
->
dvec
,
pbond_ij
->
d
,
dvec_jk
,
r_jk
,
&
dcos_theta_di
,
&
dcos_theta_dj
,
&
dcos_theta_dk
);
/* hyrogen bond energy*/
sin_theta2
=
sin
(
theta
/
2.0
);
sin_xhz4
=
SQR
(
sin_theta2
);
sin_xhz4
*=
sin_xhz4
;
cos_xhz1
=
(
1.0
-
cos_theta
);
exp_hb2
=
exp
(
-
hbp
->
p_hb2
*
bo_ij
->
BO
);
exp_hb3
=
exp
(
-
hbp
->
p_hb3
*
(
hbp
->
r0_hb
/
r_jk
+
r_jk
/
hbp
->
r0_hb
-
2.0
)
);
data
->
my_en
.
e_hb
+=
e_hb
=
hbp
->
p_hb1
*
(
1.0
-
exp_hb2
)
*
exp_hb3
*
sin_xhz4
;
CEhb1
=
hbp
->
p_hb1
*
hbp
->
p_hb2
*
exp_hb2
*
exp_hb3
*
sin_xhz4
;
CEhb2
=
-
hbp
->
p_hb1
/
2.0
*
(
1.0
-
exp_hb2
)
*
exp_hb3
*
cos_xhz1
;
CEhb3
=
-
hbp
->
p_hb3
*
(
-
hbp
->
r0_hb
/
SQR
(
r_jk
)
+
1.0
/
hbp
->
r0_hb
)
*
e_hb
;
/* hydrogen bond forces */
bo_ij
->
Cdbo
+=
CEhb1
;
// dbo term
if
(
control
->
virial
==
0
)
{
// dcos terms
rvec_ScaledAdd
(
workspace
->
f
[
i
],
+
CEhb2
,
dcos_theta_di
);
rvec_ScaledAdd
(
workspace
->
f
[
j
],
+
CEhb2
,
dcos_theta_dj
);
rvec_ScaledAdd
(
workspace
->
f
[
k
],
+
CEhb2
,
dcos_theta_dk
);
// dr terms
rvec_ScaledAdd
(
workspace
->
f
[
j
],
-
CEhb3
/
r_jk
,
dvec_jk
);
rvec_ScaledAdd
(
workspace
->
f
[
k
],
+
CEhb3
/
r_jk
,
dvec_jk
);
}
else
{
rvec_Scale
(
force
,
+
CEhb2
,
dcos_theta_di
);
// dcos terms
rvec_Add
(
workspace
->
f
[
i
],
force
);
rvec_iMultiply
(
ext_press
,
pbond_ij
->
rel_box
,
force
);
rvec_ScaledAdd
(
data
->
my_ext_press
,
1.0
,
ext_press
);
rvec_ScaledAdd
(
workspace
->
f
[
j
],
+
CEhb2
,
dcos_theta_dj
);
ivec_Scale
(
rel_jk
,
hbond_list
[
pk
].
scl
,
nbr_jk
->
rel_box
);
rvec_Scale
(
force
,
+
CEhb2
,
dcos_theta_dk
);
rvec_Add
(
workspace
->
f
[
k
],
force
);
rvec_iMultiply
(
ext_press
,
rel_jk
,
force
);
rvec_ScaledAdd
(
data
->
my_ext_press
,
1.0
,
ext_press
);
// dr terms
rvec_ScaledAdd
(
workspace
->
f
[
j
],
-
CEhb3
/
r_jk
,
dvec_jk
);
rvec_Scale
(
force
,
CEhb3
/
r_jk
,
dvec_jk
);
rvec_Add
(
workspace
->
f
[
k
],
force
);
rvec_iMultiply
(
ext_press
,
rel_jk
,
force
);
rvec_ScaledAdd
(
data
->
my_ext_press
,
1.0
,
ext_press
);
}
/* tally into per-atom virials */
if
(
system
->
pair_ptr
->
vflag_atom
||
system
->
pair_ptr
->
evflag
)
{
rvec_ScaledSum
(
delij
,
1.
,
system
->
my_atoms
[
j
].
x
,
-
1.
,
system
->
my_atoms
[
i
].
x
);
rvec_ScaledSum
(
delkj
,
1.
,
system
->
my_atoms
[
j
].
x
,
-
1.
,
system
->
my_atoms
[
k
].
x
);
rvec_Scale
(
fi_tmp
,
CEhb2
,
dcos_theta_di
);
rvec_Scale
(
fk_tmp
,
CEhb2
,
dcos_theta_dk
);
rvec_ScaledAdd
(
fk_tmp
,
CEhb3
/
r_jk
,
dvec_jk
);
system
->
pair_ptr
->
ev_tally3
(
i
,
j
,
k
,
e_hb
,
0.0
,
fi_tmp
,
fk_tmp
,
delij
,
delkj
);
}
}
}
}
}
}
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