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 00028 /* -*-mode:c; c-style:bsd; c-basic-offset:4;indent-tabs-mode:nil; -*- */ 00033 #if !defined(_GRID_READER_H_) 00034 #define _GRID_READER_H_ 1 00035 00036 #include "sparse_pattern.h" 00037 #include "grid_stream.h" 00038 #include "grid_interface.h" 00039 #include "grid_params.h" 00040 #include "grid_matrix.h" 00041 00042 class DftGridReader; 00043 00044 Dft::Matrix* createGridMatrix(const Dft::FullMatrix& mat); 00045 Dft::Matrix* createGridMatrix(const Dft::SparseMatrix& mat); 00046 00047 DftGridReader* grid_open_full(const struct GridGenMolInfo *mol_info, 00048 const Dft::GridParams& gss, 00049 Dft::SparsePattern *pattern, 00050 const Dft::Matrix* dmat, 00051 const BasisInfoStruct& bis); 00052 00053 bool grid_is_ready(); 00054 00055 int grid_getchunk_blocked(DftGridReader* grid_handle, int maxlen, 00056 int *nblocks, int *shlblocks, 00057 real (*coor)[3], real *weight); 00058 00059 #define grid_getchunk_plain(r,m,coor,w) \ 00060 (grid_getchunk_blocked((r),(m),NULL,NULL,(coor),(w))) 00061 void grid_close(DftGridReader *rawgrid); 00062 void grid_free_files(); 00063 void grid_set_tmpdir(const char *tmpdir); 00064 00065 #endif /* !defined(_GRID_READER_H_) */ 00066 00067