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
ErgoGridStream *	grid_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)

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Detailed Description

Streaming grid generator.

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Define Documentation

#define _GRID_STREAM_H_   1

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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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