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