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reaxc_lookup.h
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Tue, Nov 12, 13:10

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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