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reaxc_bond_orders.h
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Mon, Sep 30, 20:59
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rLAMMPS lammps
reaxc_bond_orders.h
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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/>.
----------------------------------------------------------------------*/
#ifndef __BOND_ORDERS_H_
#define __BOND_ORDERS_H_
#include "reaxc_types.h"
typedef
struct
{
real
C1dbo
,
C2dbo
,
C3dbo
;
real
C1dbopi
,
C2dbopi
,
C3dbopi
,
C4dbopi
;
real
C1dbopi2
,
C2dbopi2
,
C3dbopi2
,
C4dbopi2
;
real
C1dDelta
,
C2dDelta
,
C3dDelta
;
}
dbond_coefficients
;
#ifdef TEST_FORCES
void
Get_dBO
(
reax_system
*
,
reax_list
**
,
int
,
int
,
real
,
rvec
*
);
void
Get_dBOpinpi2
(
reax_system
*
,
reax_list
**
,
int
,
int
,
real
,
real
,
rvec
*
,
rvec
*
);
void
Add_dBO
(
reax_system
*
,
reax_list
**
,
int
,
int
,
real
,
rvec
*
);
void
Add_dBOpinpi2
(
reax_system
*
,
reax_list
**
,
int
,
int
,
real
,
real
,
rvec
*
,
rvec
*
);
void
Add_dBO_to_Forces
(
reax_system
*
,
reax_list
**
,
int
,
int
,
real
);
void
Add_dBOpinpi2_to_Forces
(
reax_system
*
,
reax_list
**
,
int
,
int
,
real
,
real
);
void
Add_dDelta
(
reax_system
*
,
reax_list
**
,
int
,
real
,
rvec
*
);
void
Add_dDelta_to_Forces
(
reax_system
*
,
reax_list
**
,
int
,
real
);
#endif
void
Add_dBond_to_Forces
(
reax_system
*
,
int
,
int
,
storage
*
,
reax_list
**
);
void
Add_dBond_to_Forces_NPT
(
int
,
int
,
simulation_data
*
,
storage
*
,
reax_list
**
);
int
BOp
(
storage
*
,
reax_list
*
,
real
,
int
,
int
,
far_neighbor_data
*
,
single_body_parameters
*
,
single_body_parameters
*
,
two_body_parameters
*
);
void
BO
(
reax_system
*
,
control_params
*
,
simulation_data
*
,
storage
*
,
reax_list
**
,
output_controls
*
);
#endif
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