ergo
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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 * KohnâSham 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 00030 #if !defined(_GRID_STREAM_H_) 00031 #define _GRID_STREAM_H_ 1 00032 00033 #include "sparse_matrix.h" 00034 #include "grid_params.h" 00035 00036 class ErgoGridStream; 00037 00038 ErgoGridStream *grid_stream_new(const struct Dft::GridParams& ggs, 00039 const GridGenMolInfo& molInfo); 00040 00041 void grid_stream_set_sparse_pattern(ErgoGridStream *stream, 00042 Dft::SparsePattern *pattern); 00043 00044 unsigned grid_stream_generate(ErgoGridStream *stream, const char *fname, 00045 int noOfThreads); 00046 00047 void grid_stream_free(ErgoGridStream *stream); 00048 00049 #endif /* _GRID_STREAM_H_ */ 00050