grid_stream.h File Reference

Streaming grid generator. More...

#include "sparse_matrix.h"
#include "grid_params.h"

Go to the source code of this file.

Defines

#define _GRID_STREAM_H_   1

Functions

ErgoGridStreamgrid_stream_new (const struct Dft::GridParams &ggs, const GridGenMolInfo &molInfo)
 Creates the grid object.
void grid_stream_set_sparse_pattern (ErgoGridStream *stream, Dft::SparsePattern *pattern)
unsigned grid_stream_generate (ErgoGridStream *stream, const char *fname, int noOfThreads)
 Generate grid for given molecule.
void grid_stream_free (ErgoGridStream *stream)


Detailed Description

Streaming grid generator.


Define Documentation

#define _GRID_STREAM_H_   1


Function Documentation

void grid_stream_free ( ErgoGridStream stream  ) 

unsigned grid_stream_generate ( ErgoGridStream stream,
const char *  fname,
int  noOfThreads 
)

Generate grid for given molecule.

Parameters:
stream The grid object.
fname The file name the grid is to be saved to.
noOfThreads the number of threads that are supposed to be created and used for the grid generation.

ErgoGridStream* grid_stream_new ( const struct Dft::GridParams gss,
const GridGenMolInfo molInfo 
)

Creates the grid object.

The Settings object must have longer lifetime than the grid itself - its content is not copied.

void grid_stream_set_sparse_pattern ( ErgoGridStream stream,
Dft::SparsePattern *  pattern 
)


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