/*---------------------------------------------------------------------- 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/>. ----------------------------------------------------------------------*/ #ifndef __LIN_ALG_H_ #define __LIN_ALG_H_ #include "reax_types.h" #ifdef __cplusplus extern "C" { #endif //real diag_pre_comp( const sparse_matrix * const, real * const ); real diag_pre_comp( const reax_system * const, real * const ); void setup_sparse_approx_inverse( reax_system *, storage *, mpi_datatypes *, sparse_matrix *, sparse_matrix *, const int, const double ); #if defined(HAVE_LAPACKE) || defined(HAVE_LAPACKE_MKL) void sparse_approx_inverse( reax_system *, storage *, mpi_datatypes *, const sparse_matrix * const, const sparse_matrix * const, sparse_matrix ** ); #endif int dual_CG( const reax_system * const, const control_params * const, const storage * const, const simulation_data * const, mpi_datatypes * const, const sparse_matrix * const, const rvec2 * const, const real, rvec2 * const, const int ); int CG( const reax_system * const, const control_params * const, const storage * const, const simulation_data * const, mpi_datatypes * const, const sparse_matrix * const, const real * const, const real, real * const, const int ); #ifdef __cplusplus } #endif #endif