ergo
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Grid Generator interface. More...
#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.
Macros | |
#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 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. More... | |
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. More... | |
void | grid_close (DftGridReader *rawgrid) |
Closes the shared grid handle that is specifed as the argument. More... | |
void | grid_free_files () |
Frees all the cached data if any. More... | |
void | grid_set_tmpdir (const char *tmpdir) |
Grid Generator interface.
Functions for opening grid file, reading chunks from it, and closing the file, are provided.
#define grid_getchunk_plain | ( | r, | |
m, | |||
coor, | |||
w | |||
) | (grid_getchunk_blocked((r),(m),NULL,NULL,(coor),(w))) |
Dft::Matrix* createGridMatrix | ( | const Dft::FullMatrix & | mat | ) |
Referenced by dft_integrate(), and XCEvaluator::XCEvaluator().
Dft::Matrix* createGridMatrix | ( | const Dft::SparseMatrix & | mat | ) |
void grid_close | ( | DftGridReader * | rawgrid | ) |
Closes the shared grid handle that is specifed as the argument.
References free(), grid_file, grid_file_open_count, and grid_mutex.
Referenced by dft_integrate(), grid_test_synchronisation(), and XCEvaluator::XCEvaluator().
void grid_free_files | ( | ) |
Frees all the cached data if any.
References free(), grid_file_name, and patt_file_name.
Referenced by Vxc_worker::ComputeMatrix(), es_getexc(), es_run(), grid_atexit(), grid_test_synchronisation(), small_calculation(), test_mol(), and test_small().
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. |
References DftGridReader::f, and grid_mutex.
Referenced by dft_integrate(), and grid_test_synchronisation().
bool grid_is_ready | ( | ) |
References grid_file_name.
Referenced by XCEvaluator::XCEvaluator().
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.
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.
References dal_new, free(), grid_atexit(), grid_atexit_registered, grid_open_cartesian(), grid_open_stream(), Dft::GridParams::gridType, Dft::GridParams::TYPE_HICU, and Dft::GridParams::TYPE_STANDARD.
Referenced by dft_integrate(), grid_test_synchronisation(), and XCEvaluator::XCEvaluator().
void grid_set_tmpdir | ( | const char * | tmpdir | ) |
References grid_tmpdir.