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reaxc_nonbonded.cpp
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rLAMMPS lammps
reaxc_nonbonded.cpp
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/*----------------------------------------------------------------------
PuReMD - Purdue ReaxFF Molecular Dynamics Program
Copyright (2010) Purdue University
Hasan Metin Aktulga, haktulga@cs.purdue.edu
Joseph Fogarty, jcfogart@mail.usf.edu
Sagar Pandit, pandit@usf.edu
Ananth Y Grama, ayg@cs.purdue.edu
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 "reaxc_types.h"
#if defined(PURE_REAX)
#include "nonbonded.h"
#include "bond_orders.h"
#include "list.h"
#include "vector.h"
#elif defined(LAMMPS_REAX)
#include "reaxc_nonbonded.h"
#include "reaxc_bond_orders.h"
#include "reaxc_list.h"
#include "reaxc_vector.h"
#endif
void
vdW_Coulomb_Energy
(
reax_system
*
system
,
control_params
*
control
,
simulation_data
*
data
,
storage
*
workspace
,
reax_list
**
lists
,
output_controls
*
out_control
)
{
int
i
,
j
,
pj
,
natoms
;
int
start_i
,
end_i
,
orig_i
,
orig_j
;
real
p_vdW1
,
p_vdW1i
;
real
powr_vdW1
,
powgi_vdW1
;
real
tmp
,
r_ij
,
fn13
,
exp1
,
exp2
;
real
Tap
,
dTap
,
dfn13
,
CEvd
,
CEclmb
,
de_core
;
real
dr3gamij_1
,
dr3gamij_3
;
real
e_ele
,
e_vdW
,
e_core
;
rvec
temp
,
ext_press
;
two_body_parameters
*
twbp
;
far_neighbor_data
*
nbr_pj
;
reax_list
*
far_nbrs
;
// rtensor temp_rtensor, total_rtensor;
natoms
=
system
->
n
;
far_nbrs
=
(
*
lists
)
+
FAR_NBRS
;
p_vdW1
=
system
->
reax_param
.
gp
.
l
[
28
];
p_vdW1i
=
1.0
/
p_vdW1
;
e_core
=
0
;
e_vdW
=
0
;
for
(
i
=
0
;
i
<
natoms
;
++
i
)
{
start_i
=
Start_Index
(
i
,
far_nbrs
);
end_i
=
End_Index
(
i
,
far_nbrs
);
orig_i
=
system
->
my_atoms
[
i
].
orig_id
;
//fprintf( stderr, "i:%d, start_i: %d, end_i: %d\n", i, start_i, end_i );
for
(
pj
=
start_i
;
pj
<
end_i
;
++
pj
)
{
nbr_pj
=
&
(
far_nbrs
->
select
.
far_nbr_list
[
pj
]);
j
=
nbr_pj
->
nbr
;
orig_j
=
system
->
my_atoms
[
j
].
orig_id
;
if
(
nbr_pj
->
d
<=
control
->
nonb_cut
&&
(
j
<
natoms
||
orig_i
<
orig_j
)
)
{
r_ij
=
nbr_pj
->
d
;
twbp
=
&
(
system
->
reax_param
.
tbp
[
system
->
my_atoms
[
i
].
type
]
[
system
->
my_atoms
[
j
].
type
]);
/* Calculate Taper and its derivative */
// Tap = nbr_pj->Tap; -- precomputed during compte_H
Tap
=
workspace
->
Tap
[
7
]
*
r_ij
+
workspace
->
Tap
[
6
];
Tap
=
Tap
*
r_ij
+
workspace
->
Tap
[
5
];
Tap
=
Tap
*
r_ij
+
workspace
->
Tap
[
4
];
Tap
=
Tap
*
r_ij
+
workspace
->
Tap
[
3
];
Tap
=
Tap
*
r_ij
+
workspace
->
Tap
[
2
];
Tap
=
Tap
*
r_ij
+
workspace
->
Tap
[
1
];
Tap
=
Tap
*
r_ij
+
workspace
->
Tap
[
0
];
dTap
=
7
*
workspace
->
Tap
[
7
]
*
r_ij
+
6
*
workspace
->
Tap
[
6
];
dTap
=
dTap
*
r_ij
+
5
*
workspace
->
Tap
[
5
];
dTap
=
dTap
*
r_ij
+
4
*
workspace
->
Tap
[
4
];
dTap
=
dTap
*
r_ij
+
3
*
workspace
->
Tap
[
3
];
dTap
=
dTap
*
r_ij
+
2
*
workspace
->
Tap
[
2
];
dTap
+=
workspace
->
Tap
[
1
]
/
r_ij
;
/*vdWaals Calculations*/
if
(
system
->
reax_param
.
gp
.
vdw_type
==
1
||
system
->
reax_param
.
gp
.
vdw_type
==
3
)
{
// shielding
powr_vdW1
=
pow
(
r_ij
,
p_vdW1
);
powgi_vdW1
=
pow
(
1.0
/
twbp
->
gamma_w
,
p_vdW1
);
fn13
=
pow
(
powr_vdW1
+
powgi_vdW1
,
p_vdW1i
);
exp1
=
exp
(
twbp
->
alpha
*
(
1.0
-
fn13
/
twbp
->
r_vdW
)
);
exp2
=
exp
(
0.5
*
twbp
->
alpha
*
(
1.0
-
fn13
/
twbp
->
r_vdW
)
);
e_vdW
=
twbp
->
D
*
(
exp1
-
2.0
*
exp2
);
data
->
my_en
.
e_vdW
+=
Tap
*
e_vdW
;
dfn13
=
pow
(
powr_vdW1
+
powgi_vdW1
,
p_vdW1i
-
1.0
)
*
pow
(
r_ij
,
p_vdW1
-
2.0
);
CEvd
=
dTap
*
e_vdW
-
Tap
*
twbp
->
D
*
(
twbp
->
alpha
/
twbp
->
r_vdW
)
*
(
exp1
-
exp2
)
*
dfn13
;
}
else
{
// no shielding
exp1
=
exp
(
twbp
->
alpha
*
(
1.0
-
r_ij
/
twbp
->
r_vdW
)
);
exp2
=
exp
(
0.5
*
twbp
->
alpha
*
(
1.0
-
r_ij
/
twbp
->
r_vdW
)
);
e_vdW
=
twbp
->
D
*
(
exp1
-
2.0
*
exp2
);
data
->
my_en
.
e_vdW
+=
Tap
*
e_vdW
;
CEvd
=
dTap
*
e_vdW
-
Tap
*
twbp
->
D
*
(
twbp
->
alpha
/
twbp
->
r_vdW
)
*
(
exp1
-
exp2
)
/
r_ij
;
}
if
(
system
->
reax_param
.
gp
.
vdw_type
==
2
||
system
->
reax_param
.
gp
.
vdw_type
==
3
)
{
// innner wall
e_core
=
twbp
->
ecore
*
exp
(
twbp
->
acore
*
(
1.0
-
(
r_ij
/
twbp
->
rcore
)));
data
->
my_en
.
e_vdW
+=
Tap
*
e_core
;
de_core
=
-
(
twbp
->
acore
/
twbp
->
rcore
)
*
e_core
;
CEvd
+=
dTap
*
e_core
+
Tap
*
de_core
/
r_ij
;
}
/*Coulomb Calculations*/
dr3gamij_1
=
(
r_ij
*
r_ij
*
r_ij
+
twbp
->
gamma
);
dr3gamij_3
=
pow
(
dr3gamij_1
,
0.33333333333333
);
tmp
=
Tap
/
dr3gamij_3
;
data
->
my_en
.
e_ele
+=
e_ele
=
C_ele
*
system
->
my_atoms
[
i
].
q
*
system
->
my_atoms
[
j
].
q
*
tmp
;
CEclmb
=
C_ele
*
system
->
my_atoms
[
i
].
q
*
system
->
my_atoms
[
j
].
q
*
(
dTap
-
Tap
*
r_ij
/
dr3gamij_1
)
/
dr3gamij_3
;
// fprintf( fout, "%5d %5d %10.6f %10.6f\n",
// MIN( system->my_atoms[i].orig_id, system->my_atoms[j].orig_id ),
// MAX( system->my_atoms[i].orig_id, system->my_atoms[j].orig_id ),
// CEvd, CEclmb );
if
(
control
->
virial
==
0
)
{
rvec_ScaledAdd
(
workspace
->
f
[
i
],
-
(
CEvd
+
CEclmb
),
nbr_pj
->
dvec
);
rvec_ScaledAdd
(
workspace
->
f
[
j
],
+
(
CEvd
+
CEclmb
),
nbr_pj
->
dvec
);
}
else
{
/* NPT, iNPT or sNPT */
/* for pressure coupling, terms not related to bond order
derivatives are added directly into pressure vector/tensor */
rvec_Scale
(
temp
,
CEvd
+
CEclmb
,
nbr_pj
->
dvec
);
rvec_ScaledAdd
(
workspace
->
f
[
i
],
-
1.
,
temp
);
rvec_Add
(
workspace
->
f
[
j
],
temp
);
rvec_iMultiply
(
ext_press
,
nbr_pj
->
rel_box
,
temp
);
rvec_Add
(
data
->
my_ext_press
,
ext_press
);
// fprintf( stderr, "nonbonded(%d,%d): rel_box (%f %f %f)
// force(%f %f %f) ext_press (%12.6f %12.6f %12.6f)\n",
// i, j, nbr_pj->rel_box[0], nbr_pj->rel_box[1], nbr_pj->rel_box[2],
// temp[0], temp[1], temp[2],
// data->ext_press[0], data->ext_press[1], data->ext_press[2] );
}
#ifdef TEST_ENERGY
// fprintf( out_control->evdw,
// "%12.9f%12.9f%12.9f%12.9f%12.9f%12.9f%12.9f%12.9f\n",
// workspace->Tap[7],workspace->Tap[6],workspace->Tap[5],
// workspace->Tap[4],workspace->Tap[3],workspace->Tap[2],
// workspace->Tap[1], Tap );
//fprintf( out_control->evdw, "%6d%6d%24.15e%24.15e%24.15e\n",
fprintf
(
out_control
->
evdw
,
"%6d%6d%12.4f%12.4f%12.4f
\n
"
,
system
->
my_atoms
[
i
].
orig_id
,
system
->
my_atoms
[
j
].
orig_id
,
r_ij
,
e_vdW
,
data
->
my_en
.
e_vdW
);
//fprintf(out_control->ecou,"%6d%6d%24.15e%24.15e%24.15e%24.15e%24.15e\n",
fprintf
(
out_control
->
ecou
,
"%6d%6d%12.4f%12.4f%12.4f%12.4f%12.4f
\n
"
,
system
->
my_atoms
[
i
].
orig_id
,
system
->
my_atoms
[
j
].
orig_id
,
r_ij
,
system
->
my_atoms
[
i
].
q
,
system
->
my_atoms
[
j
].
q
,
e_ele
,
data
->
my_en
.
e_ele
);
#endif
#ifdef TEST_FORCES
rvec_ScaledAdd
(
workspace
->
f_vdw
[
i
],
-
CEvd
,
nbr_pj
->
dvec
);
rvec_ScaledAdd
(
workspace
->
f_vdw
[
j
],
+
CEvd
,
nbr_pj
->
dvec
);
rvec_ScaledAdd
(
workspace
->
f_ele
[
i
],
-
CEclmb
,
nbr_pj
->
dvec
);
rvec_ScaledAdd
(
workspace
->
f_ele
[
j
],
+
CEclmb
,
nbr_pj
->
dvec
);
#endif
}
}
}
#if defined(DEBUG)
fprintf
(
stderr
,
"nonbonded: ext_press (%12.6f %12.6f %12.6f)
\n
"
,
data
->
ext_press
[
0
],
data
->
ext_press
[
1
],
data
->
ext_press
[
2
]
);
MPI_Barrier
(
MPI_COMM_WORLD
);
#endif
Compute_Polarization_Energy
(
system
,
data
);
}
void
Tabulated_vdW_Coulomb_Energy
(
reax_system
*
system
,
control_params
*
control
,
simulation_data
*
data
,
storage
*
workspace
,
reax_list
**
lists
,
output_controls
*
out_control
)
{
int
i
,
j
,
pj
,
r
,
natoms
,
steps
,
update_freq
,
update_energies
;
int
type_i
,
type_j
,
tmin
,
tmax
;
int
start_i
,
end_i
,
orig_i
,
orig_j
;
real
r_ij
,
base
,
dif
;
real
e_vdW
,
e_ele
;
real
CEvd
,
CEclmb
;
rvec
temp
,
ext_press
;
far_neighbor_data
*
nbr_pj
;
reax_list
*
far_nbrs
;
LR_lookup_table
*
t
;
natoms
=
system
->
n
;
far_nbrs
=
(
*
lists
)
+
FAR_NBRS
;
steps
=
data
->
step
-
data
->
prev_steps
;
update_freq
=
out_control
->
energy_update_freq
;
update_energies
=
update_freq
>
0
&&
steps
%
update_freq
==
0
;
e_ele
=
e_vdW
=
0
;
for
(
i
=
0
;
i
<
natoms
;
++
i
)
{
type_i
=
system
->
my_atoms
[
i
].
type
;
start_i
=
Start_Index
(
i
,
far_nbrs
);
end_i
=
End_Index
(
i
,
far_nbrs
);
orig_i
=
system
->
my_atoms
[
i
].
orig_id
;
for
(
pj
=
start_i
;
pj
<
end_i
;
++
pj
)
{
nbr_pj
=
&
(
far_nbrs
->
select
.
far_nbr_list
[
pj
]);
j
=
nbr_pj
->
nbr
;
orig_j
=
system
->
my_atoms
[
j
].
orig_id
;
if
(
nbr_pj
->
d
<=
control
->
nonb_cut
&&
(
j
<
natoms
||
orig_i
<
orig_j
)
)
{
j
=
nbr_pj
->
nbr
;
type_j
=
system
->
my_atoms
[
j
].
type
;
r_ij
=
nbr_pj
->
d
;
tmin
=
MIN
(
type_i
,
type_j
);
tmax
=
MAX
(
type_i
,
type_j
);
t
=
&
(
LR
[
tmin
][
tmax
]
);
//t = &( LR[type_i][type_j] );
/* Cubic Spline Interpolation */
r
=
(
int
)(
r_ij
*
t
->
inv_dx
);
if
(
r
==
0
)
++
r
;
base
=
(
real
)(
r
+
1
)
*
t
->
dx
;
dif
=
r_ij
-
base
;
//fprintf(stderr, "r: %f, i: %d, base: %f, dif: %f\n", r, i, base, dif);
if
(
update_energies
)
{
e_vdW
=
((
t
->
vdW
[
r
].
d
*
dif
+
t
->
vdW
[
r
].
c
)
*
dif
+
t
->
vdW
[
r
].
b
)
*
dif
+
t
->
vdW
[
r
].
a
;
e_ele
=
((
t
->
ele
[
r
].
d
*
dif
+
t
->
ele
[
r
].
c
)
*
dif
+
t
->
ele
[
r
].
b
)
*
dif
+
t
->
ele
[
r
].
a
;
e_ele
*=
system
->
my_atoms
[
i
].
q
*
system
->
my_atoms
[
j
].
q
;
data
->
my_en
.
e_vdW
+=
e_vdW
;
data
->
my_en
.
e_ele
+=
e_ele
;
}
CEvd
=
((
t
->
CEvd
[
r
].
d
*
dif
+
t
->
CEvd
[
r
].
c
)
*
dif
+
t
->
CEvd
[
r
].
b
)
*
dif
+
t
->
CEvd
[
r
].
a
;
CEclmb
=
((
t
->
CEclmb
[
r
].
d
*
dif
+
t
->
CEclmb
[
r
].
c
)
*
dif
+
t
->
CEclmb
[
r
].
b
)
*
dif
+
t
->
CEclmb
[
r
].
a
;
CEclmb
*=
system
->
my_atoms
[
i
].
q
*
system
->
my_atoms
[
j
].
q
;
if
(
control
->
virial
==
0
)
{
rvec_ScaledAdd
(
workspace
->
f
[
i
],
-
(
CEvd
+
CEclmb
),
nbr_pj
->
dvec
);
rvec_ScaledAdd
(
workspace
->
f
[
j
],
+
(
CEvd
+
CEclmb
),
nbr_pj
->
dvec
);
}
else
{
// NPT, iNPT or sNPT
/* for pressure coupling, terms not related to bond order derivatives
are added directly into pressure vector/tensor */
rvec_Scale
(
temp
,
CEvd
+
CEclmb
,
nbr_pj
->
dvec
);
rvec_ScaledAdd
(
workspace
->
f
[
i
],
-
1.
,
temp
);
rvec_Add
(
workspace
->
f
[
j
],
temp
);
rvec_iMultiply
(
ext_press
,
nbr_pj
->
rel_box
,
temp
);
rvec_Add
(
data
->
my_ext_press
,
ext_press
);
}
#ifdef TEST_ENERGY
//fprintf( out_control->evdw, "%6d%6d%24.15e%24.15e%24.15e\n",
fprintf
(
out_control
->
evdw
,
"%6d%6d%12.4f%12.4f%12.4f
\n
"
,
system
->
my_atoms
[
i
].
orig_id
,
system
->
my_atoms
[
j
].
orig_id
,
r_ij
,
e_vdW
,
data
->
my_en
.
e_vdW
);
//fprintf(out_control->ecou,"%6d%6d%24.15e%24.15e%24.15e%24.15e%24.15e\n",
fprintf
(
out_control
->
ecou
,
"%6d%6d%12.4f%12.4f%12.4f%12.4f%12.4f
\n
"
,
system
->
my_atoms
[
i
].
orig_id
,
system
->
my_atoms
[
j
].
orig_id
,
r_ij
,
system
->
my_atoms
[
i
].
q
,
system
->
my_atoms
[
j
].
q
,
e_ele
,
data
->
my_en
.
e_ele
);
#endif
#ifdef TEST_FORCES
rvec_ScaledAdd
(
workspace
->
f_vdw
[
i
],
-
CEvd
,
nbr_pj
->
dvec
);
rvec_ScaledAdd
(
workspace
->
f_vdw
[
j
],
+
CEvd
,
nbr_pj
->
dvec
);
rvec_ScaledAdd
(
workspace
->
f_ele
[
i
],
-
CEclmb
,
nbr_pj
->
dvec
);
rvec_ScaledAdd
(
workspace
->
f_ele
[
j
],
+
CEclmb
,
nbr_pj
->
dvec
);
#endif
}
}
}
Compute_Polarization_Energy
(
system
,
data
);
}
void
Compute_Polarization_Energy
(
reax_system
*
system
,
simulation_data
*
data
)
{
int
i
,
type_i
;
real
q
;
data
->
my_en
.
e_pol
=
0.0
;
for
(
i
=
0
;
i
<
system
->
n
;
i
++
)
{
q
=
system
->
my_atoms
[
i
].
q
;
type_i
=
system
->
my_atoms
[
i
].
type
;
data
->
my_en
.
e_pol
+=
KCALpMOL_to_EV
*
(
system
->
reax_param
.
sbp
[
type_i
].
chi
*
q
+
(
system
->
reax_param
.
sbp
[
type_i
].
eta
/
2.
)
*
SQR
(
q
));
}
}
void
LR_vdW_Coulomb
(
reax_system
*
system
,
storage
*
workspace
,
int
i
,
int
j
,
real
r_ij
,
LR_data
*
lr
)
{
real
p_vdW1
=
system
->
reax_param
.
gp
.
l
[
28
];
real
p_vdW1i
=
1.0
/
p_vdW1
;
real
powr_vdW1
,
powgi_vdW1
;
real
tmp
,
fn13
,
exp1
,
exp2
;
real
Tap
,
dTap
,
dfn13
;
real
dr3gamij_1
,
dr3gamij_3
;
real
e_core
,
de_core
;
two_body_parameters
*
twbp
;
twbp
=
&
(
system
->
reax_param
.
tbp
[
i
][
j
]);
e_core
=
0
;
de_core
=
0
;
/* calculate taper and its derivative */
Tap
=
workspace
->
Tap
[
7
]
*
r_ij
+
workspace
->
Tap
[
6
];
Tap
=
Tap
*
r_ij
+
workspace
->
Tap
[
5
];
Tap
=
Tap
*
r_ij
+
workspace
->
Tap
[
4
];
Tap
=
Tap
*
r_ij
+
workspace
->
Tap
[
3
];
Tap
=
Tap
*
r_ij
+
workspace
->
Tap
[
2
];
Tap
=
Tap
*
r_ij
+
workspace
->
Tap
[
1
];
Tap
=
Tap
*
r_ij
+
workspace
->
Tap
[
0
];
dTap
=
7
*
workspace
->
Tap
[
7
]
*
r_ij
+
6
*
workspace
->
Tap
[
6
];
dTap
=
dTap
*
r_ij
+
5
*
workspace
->
Tap
[
5
];
dTap
=
dTap
*
r_ij
+
4
*
workspace
->
Tap
[
4
];
dTap
=
dTap
*
r_ij
+
3
*
workspace
->
Tap
[
3
];
dTap
=
dTap
*
r_ij
+
2
*
workspace
->
Tap
[
2
];
dTap
+=
workspace
->
Tap
[
1
]
/
r_ij
;
/*vdWaals Calculations*/
if
(
system
->
reax_param
.
gp
.
vdw_type
==
1
||
system
->
reax_param
.
gp
.
vdw_type
==
3
)
{
// shielding
powr_vdW1
=
pow
(
r_ij
,
p_vdW1
);
powgi_vdW1
=
pow
(
1.0
/
twbp
->
gamma_w
,
p_vdW1
);
fn13
=
pow
(
powr_vdW1
+
powgi_vdW1
,
p_vdW1i
);
exp1
=
exp
(
twbp
->
alpha
*
(
1.0
-
fn13
/
twbp
->
r_vdW
)
);
exp2
=
exp
(
0.5
*
twbp
->
alpha
*
(
1.0
-
fn13
/
twbp
->
r_vdW
)
);
lr
->
e_vdW
=
Tap
*
twbp
->
D
*
(
exp1
-
2.0
*
exp2
);
dfn13
=
pow
(
powr_vdW1
+
powgi_vdW1
,
p_vdW1i
-
1.0
)
*
pow
(
r_ij
,
p_vdW1
-
2.0
);
lr
->
CEvd
=
dTap
*
twbp
->
D
*
(
exp1
-
2.0
*
exp2
)
-
Tap
*
twbp
->
D
*
(
twbp
->
alpha
/
twbp
->
r_vdW
)
*
(
exp1
-
exp2
)
*
dfn13
;
}
else
{
// no shielding
exp1
=
exp
(
twbp
->
alpha
*
(
1.0
-
r_ij
/
twbp
->
r_vdW
)
);
exp2
=
exp
(
0.5
*
twbp
->
alpha
*
(
1.0
-
r_ij
/
twbp
->
r_vdW
)
);
lr
->
e_vdW
=
Tap
*
twbp
->
D
*
(
exp1
-
2.0
*
exp2
);
lr
->
CEvd
=
dTap
*
twbp
->
D
*
(
exp1
-
2.0
*
exp2
)
-
Tap
*
twbp
->
D
*
(
twbp
->
alpha
/
twbp
->
r_vdW
)
*
(
exp1
-
exp2
)
/
r_ij
;
}
if
(
system
->
reax_param
.
gp
.
vdw_type
==
2
||
system
->
reax_param
.
gp
.
vdw_type
==
3
)
{
// innner wall
e_core
=
twbp
->
ecore
*
exp
(
twbp
->
acore
*
(
1.0
-
(
r_ij
/
twbp
->
rcore
)));
lr
->
e_vdW
+=
Tap
*
e_core
;
de_core
=
-
(
twbp
->
acore
/
twbp
->
rcore
)
*
e_core
;
lr
->
CEvd
+=
dTap
*
e_core
+
Tap
*
de_core
/
r_ij
;
}
/* Coulomb calculations */
dr3gamij_1
=
(
r_ij
*
r_ij
*
r_ij
+
twbp
->
gamma
);
dr3gamij_3
=
pow
(
dr3gamij_1
,
0.33333333333333
);
tmp
=
Tap
/
dr3gamij_3
;
lr
->
H
=
EV_to_KCALpMOL
*
tmp
;
lr
->
e_ele
=
C_ele
*
tmp
;
// fprintf( stderr,
// "i:%d(%d), j:%d(%d), gamma:%f, Tap:%f, dr3gamij_3:%f, qi: %f, qj: %f\n",
// i, system->my_atoms[i].type, j, system->my_atoms[j].type,
// twbp->gamma, Tap, dr3gamij_3,
// system->my_atoms[i].q, system->my_atoms[j].q );
lr
->
CEclmb
=
C_ele
*
(
dTap
-
Tap
*
r_ij
/
dr3gamij_1
)
/
dr3gamij_3
;
// fprintf( stdout, "%d %d\t%g\t%g %g\t%g %g\t%g %g\n",
// i+1, j+1, r_ij, e_vdW, CEvd * r_ij,
// system->my_atoms[i].q, system->my_atoms[j].q, e_ele, CEclmb * r_ij );
// fprintf(stderr,"LR_Lookup: %3d %3d %5.3f-%8.5f %8.5f %8.5f %8.5f %8.5f\n",
// i, j, r_ij, lr->H, lr->e_vdW, lr->CEvd, lr->e_ele, lr->CEclmb ); */
}
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