Missing components in `Output.get_energies()`

[kjh-giesbertz]

Is your feature request related to a problem? Please describe.
The function Output.get_energies() does not fetch all the contributions to get to the final energy. I think ideally if all components are added up, one should arrive to the result of Output.get_final_energy() missing components I have encountered so far:

• vdw contribution
• gCP correction
• gCP+bas correction (present in e.g. a hf-3c calculation)
• SRB correction (present in e.g. a b97-3c calculation)

I think these components should also be present in the dict returned by Output.get_energies()

[haneug]

@kjh-giesbertz thanks for this feature request. I think this is a good idea. In general I feel a bit awkward about Output.get_energies(), I used it to give some structure to the energies list in the ORCA json output and the energies you mentioned would be required to be added from a different place in the property json file. I will do this.

[haneug]

I opened a PR that adds vdw and gcp energies. However, the gcp energy covers all three cases: gcp, gcp+bas, and gcp + srb. ORCA does not resolve these energies further in the json output.

[kjh-giesbertz]

Ah, I see. I was reading the gcp+bas and srb from the output, but indeed they all come from the gcp module and the json is of course much nicer to read from.

On your awkwardness with Output.get_energies(): So you had slightly different intentions with this routine than I anticipated. With the additional energy components contributing to the final energy, is perhaps Output.get_final_energy_components perhaps a clearer name what to expect as output?

[haneug]

Thank you for the suggestion. We discussed this and we will keep get_energies as it is as an interface to the energies array in the ORCA json file, but we will add a more general function Output.get_final_energy_components which will then have the goal to actually return all energy contributions to the final energy.