grid_reader.h
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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
00066
00067