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reaxc_lookup.h
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Tue, Sep 24, 19:15
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Thu, Sep 26, 19:15 (1 d, 23 h)
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rLAMMPS lammps
reaxc_lookup.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 __LOOKUP_H_
#define __LOOKUP_H_
#include "reaxc_types.h"
void
Tridiagonal_Solve
(
const
double
*
a
,
const
double
*
b
,
double
*
c
,
double
*
d
,
double
*
x
,
unsigned
int
n
);
void
Natural_Cubic_Spline
(
const
double
*
h
,
const
double
*
f
,
cubic_spline_coef
*
coef
,
unsigned
int
n
,
MPI_Comm
comm
);
void
Complete_Cubic_Spline
(
const
double
*
h
,
const
double
*
f
,
double
v0
,
double
vlast
,
cubic_spline_coef
*
coef
,
unsigned
int
n
,
MPI_Comm
comm
);
int
Init_Lookup_Tables
(
reax_system
*
,
control_params
*
,
storage
*
,
mpi_datatypes
*
,
char
*
);
void
Deallocate_Lookup_Tables
(
reax_system
*
);
#endif
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