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lammps/src/USER-REAXC/reaxc_bond_orders.h
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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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