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.- Returns:
result – A dictionary with IOData attributes. The following attributes are guaranteed to be loaded:
atcoords
,atnums
,atcorenums
,energy
,mo
,obasis
,extra
,title
.- Return type:
Notes