33 #if !defined(_GRID_READER_H_)
34 #define _GRID_READER_H_ 1
49 Dft::SparsePattern *pattern,
56 int *nblocks,
int *shlblocks,
59 #define grid_getchunk_plain(r,m,coor,w) \
60 (grid_getchunk_blocked((r),(m),NULL,NULL,(coor),(w)))
bool grid_is_ready()
Definition: grid_reader.cc:150
A structure describing the grid settings.
Definition: grid_params.h:49
Streaming grid generator.
void grid_free_files()
Frees all the cached data if any.
Definition: grid_reader.cc:125
Generic matrix interface.
Definition: grid_matrix.h:35
Grid Generator interface.
int grid_getchunk_blocked(DftGridReader *grid_handle, int maxlen, int *nblocks, int *shlblocks, real(*coor)[3], real *weight)
grid_getchunk_blocked() reads grid data also with screening information if only nblocks and shlblocks...
Definition: grid_reader.cc:315
Definition: basisinfo.h:111
ergo_real real
Definition: cubature_rules.h:33
Definition: grid_reader.cc:156
void grid_set_tmpdir(const char *tmpdir)
Definition: grid_reader.cc:106
GridGenMolInfo is an abstract class providing information about the molecule so that the grid generat...
Definition: grid_interface.h:43
Definition: grid_matrix.h:44
void grid_close(DftGridReader *rawgrid)
Closes the shared grid handle that is specifed as the argument.
Definition: grid_reader.cc:376
DftGridReader * grid_open_full(const class GridGenMolInfo *mol_info, const Dft::GridParams &gss, Dft::SparsePattern *pattern, const Dft::Matrix *dmat, const BasisInfoStruct &bis)
Returns a handle to a grid file.
Definition: grid_reader.cc:272
Dft::Matrix * createGridMatrix(const Dft::FullMatrix &mat)
Definition: grid_reader.cc:68