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Description
In order to use the results to perform QTAIM
analysis, we need to convert gbw
to wfn
or wfx
file.
There are two possibilities here:
- Doing it at plugin level: it means that we can define a new calculation class which takes the
gbw
and applies the conversion. - Doing it at workchain level: we can define the simple calculation as a
calcfuntion
.
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enhancementNew feature or requestNew feature or request