grid_reader.h File Reference

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.

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::MatrixcreateGridMatrix (const Dft::FullMatrix &mat)
Dft::MatrixcreateGridMatrix (const Dft::SparseMatrix &mat)
DftGridReadergrid_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)


Detailed Description

Grid Generator interface.

Functions for opening grid file, reading chunks from it, and closing the file, are provided.


Define Documentation

#define _GRID_READER_H_   1

#define grid_getchunk_plain ( r,
m,
coor,
 )     (grid_getchunk_blocked((r),(m),NULL,NULL,(coor),(w)))


Function Documentation

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.

Parameters:
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.
Returns:
number of read grid points. -1 on end-of-file.

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  ) 


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