grid_hicu.h

Go to the documentation of this file.
00001 /* Ergo, version 3.2, a program for linear scaling electronic structure
00002  * calculations.
00003  * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
00004  * 
00005  * This program is free software: you can redistribute it and/or modify
00006  * it under the terms of the GNU General Public License as published by
00007  * the Free Software Foundation, either version 3 of the License, or
00008  * (at your option) any later version.
00009  * 
00010  * This program is distributed in the hope that it will be useful,
00011  * but WITHOUT ANY WARRANTY; without even the implied warranty of
00012  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00013  * GNU General Public License for more details.
00014  * 
00015  * You should have received a copy of the GNU General Public License
00016  * along with this program.  If not, see <http://www.gnu.org/licenses/>.
00017  * 
00018  * Primary academic reference:
00019  * Kohn−Sham Density Functional Theory Electronic Structure Calculations 
00020  * with Linearly Scaling Computational Time and Memory Usage,
00021  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
00022  * J. Chem. Theory Comput. 7, 340 (2011),
00023  * <http://dx.doi.org/10.1021/ct100611z>
00024  * 
00025  * For further information about Ergo, see <http://www.ergoscf.org>.
00026  */
00027 
00028 #ifndef _GRID_HICU_H_
00029 #define _GRID_HICU_H_ 1
00030 
00031 #include "grid_matrix.h"
00032 #include "sparse_matrix.h"
00033 
00034 int hicu_grid_generate(const char* grid_file_name,
00035                        const BasisInfoStruct& bis,
00036                        ergo_real maxError,
00037                        ergo_real boxSize,
00038                        ergo_real startBoxSizeDebug,
00039                        int use_error_per_volume,
00040                        int do_double_checking,
00041                        int compare_to_refined,
00042                        int use_energy_criterion,
00043                        int use_energy_criterion_only,
00044                        int do_variation_checking,
00045                        const Dft::Matrix* dmat,
00046                        Dft::SparsePattern* pattern,
00047                        int nThreads,
00048                        bool generateSparsePatternOnly);
00049 
00050 void grid_generate_sparse_pattern(const BasisInfoStruct& bis,
00051                                   ergo_real maxError,
00052                                   ergo_real boxSize,
00053                                   ergo_real startBoxSizeDebug,
00054                                   Dft::SparsePattern& pattern);
00055 
00056 #endif /* _GRID_HICU_H_ */

Generated on Mon Sep 17 14:30:39 2012 for ergo by  doxygen 1.4.7