#include "sparse_pattern.h"
#include "grid_stream.h"
#include "grid_interface.h"
#include "grid_params.h"
#include "grid_matrix.h"
Go to the source code of this file.
Defines | |
#define | _GRID_READER_H_ 1 |
#define | grid_getchunk_plain(r, m, coor, w) (grid_getchunk_blocked((r),(m),NULL,NULL,(coor),(w))) |
Functions | |
Dft::Matrix * | createGridMatrix (const Dft::FullMatrix &mat) |
Dft::Matrix * | createGridMatrix (const Dft::SparseMatrix &mat) |
DftGridReader * | grid_open_full (const struct GridGenMolInfo *mol_info, const Dft::GridParams &gss, Dft::SparsePattern *pattern, const Dft::Matrix *dmat, const BasisInfoStruct &bis) |
Returns a handle to a grid file. | |
bool | grid_is_ready () |
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 are provided. | |
void | grid_close (DftGridReader *rawgrid) |
Closes the shared grid handle that is specifed as the argument. | |
void | grid_free_files () |
Frees all the cached data if any. | |
void | grid_set_tmpdir (const char *tmpdir) |
Functions for opening grid file, reading chunks from it, and closing the file, are provided.
#define _GRID_READER_H_ 1 |
#define grid_getchunk_plain | ( | r, | |||
m, | |||||
coor, | |||||
w | ) | (grid_getchunk_blocked((r),(m),NULL,NULL,(coor),(w))) |
Dft::Matrix* createGridMatrix | ( | const Dft::SparseMatrix & | mat | ) |
Dft::Matrix* createGridMatrix | ( | const Dft::FullMatrix & | mat | ) |
void grid_close | ( | DftGridReader * | rawgrid | ) |
Closes the shared grid handle that is specifed as the argument.
void grid_free_files | ( | ) |
Frees all the cached data if any.
int grid_getchunk_blocked | ( | DftGridReader * | rawgrid, | |
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 are provided.
rawgrid | shared grid handle. | |
maxlen | the upper limit on the grid point chunk length. | |
nBlocks | will contain number of active b.f. blocks. May be NULL if uninteresting. | |
shlBlocks | pointer to the shell block range. | |
coor | array with grid point coordinates. | |
weight | array with grid point weights. |
bool grid_is_ready | ( | ) |
DftGridReader* grid_open_full | ( | const struct GridGenMolInfo * | mol_info, | |
const Dft::GridParams & | gss, | |||
Dft::SparsePattern * | pattern, | |||
const Dft::Matrix * | dmat, | |||
const BasisInfoStruct & | bis | |||
) |
Returns a handle to a grid file.
Sets the sparse pattern if passed. Observe that sparse pattern must be passed the first time to get generated. Otherwise, subsequent calls will not be able to set it.
void grid_set_tmpdir | ( | const char * | tmpdir | ) |