iodata.formats.mwfn module¶

Multiwfn MWFN file format.

load_one(lit)[source]¶

Load a single frame from a MWFN 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, atnums, atcorenums, energy, mo, obasis, extra, title.