iodata.formats.cube module

Gaussian Cube file format.

Cube files are generated by various QC codes these days, including Gaussian, CP2K, GPAW, Q-Chem, …

Note that the second column in the geometry specification of the cube file is interpreted as the effective core charges.

dump_one(f, data)[source]

Dump a single frame into a Gaussian Cube file.

Parameters:

  • f (TextIO) – A writeable file object.

  • data (IOData) – An IOData instance which must have the following attributes initialized: atcoords, atnums, cube. If the following attributes are present, they are also dumped into the file: title, atcorenums.

Notes

load_one(lit)[source]

Load a single frame from a Gaussian Cube file.

Parameters:

lit (LineIterator) – The line iterator to read the data from.

Return type:

dict

Returns:

result (dict) – A dictionary with IOData attributes. The following attributes are guaranteed to be loaded: atcoords, atcorenums, atnums, cellvecs, cube.