40#if !defined(_GRID_READER_H_)
41#define _GRID_READER_H_ 1
56 Dft::SparsePattern *pattern,
63 int *nblocks,
int *shlblocks,
66#define grid_getchunk_plain(r,m,coor,w) \
67 (grid_getchunk_blocked((r),(m),NULL,NULL,(coor),(w)))
Definition: grid_matrix.h:53
Definition: grid_matrix.h:44
GridGenMolInfo is an abstract class providing information about the molecule so that the grid generat...
Definition: grid_interface.h:45
ergo_real real
Definition: test.cc:46
Grid Generator interface.
Generic matrix interface.
Code organizing various settings related to grids used for numerical integration.
void grid_free_files()
Frees all the cached data if any.
Definition: grid_reader.cc:143
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:290
Dft::Matrix * createGridMatrix(const Dft::FullMatrix &mat)
Definition: grid_reader.cc:78
bool grid_is_ready()
Definition: grid_reader.cc:168
void grid_set_tmpdir(const char *tmpdir)
Definition: grid_reader.cc:124
void grid_close(DftGridReader *rawgrid)
Closes the shared grid handle that is specifed as the argument.
Definition: grid_reader.cc:394
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:333
Streaming grid generator.
Definition: allocate.cc:39
Class that can be used to store sparse matrix patterns.
Definition: basisinfo.h:112
Definition: grid_reader.cc:174
A structure describing the grid settings.
Definition: grid_params.h:59