1 /* Ergo, version 3.8, a program for linear scaling electronic structure 2 * calculations. 3 * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, 4 * and Anastasia Kruchinina. 5 * 6 * This program is free software: you can redistribute it and/or modify 7 * it under the terms of the GNU General Public License as published by 8 * the Free Software Foundation, either version 3 of the License, or 9 * (at your option) any later version. 10 * 11 * This program is distributed in the hope that it will be useful, 12 * but WITHOUT ANY WARRANTY; without even the implied warranty of 13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 14 * GNU General Public License for more details. 15 * 16 * You should have received a copy of the GNU General Public License 17 * along with this program. If not, see <http://www.gnu.org/licenses/>. 18 * 19 * Primary academic reference: 20 * Ergo: An open-source program for linear-scaling electronic structure 21 * calculations, 22 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia 23 * Kruchinina, 24 * SoftwareX 7, 107 (2018), 25 * <http://dx.doi.org/10.1016/j.softx.2018.03.005> 26 * 27 * For further information about Ergo, see <http://www.ergoscf.org>. 28 */ 29 30 /** @file grid_stream.h @brief Streaming grid generator. */ 31 32 #if !defined(_GRID_STREAM_H_) 33 #define _GRID_STREAM_H_ 1 34 35 #include "sparse_matrix.h" 36 #include "grid_params.h" 37 38 class ErgoGridStream; 39 40 ErgoGridStream *grid_stream_new(const struct Dft::GridParams& ggs, 41 const GridGenMolInfo& molInfo); 42 43 void grid_stream_set_sparse_pattern(ErgoGridStream *stream, 44 Dft::SparsePattern *pattern); 45 46 unsigned grid_stream_generate(ErgoGridStream *stream, const char *fname, 47 int noOfThreads); 48 49 void grid_stream_free(ErgoGridStream *stream); 50 51 #endif /* _GRID_STREAM_H_ */ 52 53