grid_reader.h

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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  * 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 /* -*-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  

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