Excited State Final Cleanup

[JonathonMisiewicz]

Description

This will eventually conclude the standardizing of excited state variable names across all of Psi and the docs.

Right now, this just standardizes TD-DFT psivars for final comments. This is a short-and-sweet spec of the new standard that I'm putting up for comments. (Largely from @loriab)

Todos

• Excited state psivar final cleanup

Checklist

• TDDFT tests pass
• ADC tests pass
• EOM tests pass

Status

• Ready for review
• Ready for merge

[JonathonMisiewicz]

Still in the draft stage, but next round of edits is in. I need to give the tests another pass to make sure we have proper coverage.

The other major issue is the docs. I'll need to update the section describing excite state psivars, but @loriab, how do you feel about grouping psivars together? See discussion here.

[loriab]

The other major issue is the docs. I'll need to update the section describing excite state psivars, but @loriab, how do you feel about grouping psivars together? See discussion #2462 (comment).

I'd still strongly favor something like the below. It lets the variables (n,m,h,i) be defined in the definition, and new methods can join existing psivar entries. Also just less visual clutter when all but the methods line up. What do you think?

.. psivar:: ADC ROOT n TOTAL ENERGY
    TDDFT ROOT n TOTAL ENERGY
    TD-fctl ROOT n TOTAL ENERGY
    CCSD ROOT n TOTAL ENERGY
    ...

    def incl n

.. psivar:: TDDFT ROOT n (h) -> ROOT m (i) OSCILLATOR ENERGY
    CCSD ROOT n (h) -> ROOT m (i) OSCILLATOR ENERGY

    def incl n, m, h, i

[JonathonMisiewicz]

I wish there was a way to cut down the repetition in variable description, but from the user standpoint, that probably is the way to go...

I'll get docs up and un-draft this (hopefully tonight) and save test pass for tomorrow.

[loriab]

I wish there was a way to cut down the repetition in variable description, but from the user standpoint, that probably is the way to go...

In another project, I have the glossary-like doc generated by python to cut down on that. Perhaps someday ...

[JonathonMisiewicz]

Docs took way longer than expected, but that part is done. Now to give tests a sweep.

[loriab]

congratulations and thanks on wrangling a rather mind-numbing PR. I know you have another pass planned, so here's some first-look comments.

[loriab]

definition mentions n but variables fixed at n=0. generalize variables?

[loriab]

missing def

[loriab]

are these m -> n for a reason (instead of n -> m as above)? if anything, spectroscopic notation is to <- from, but I think we're steady on from -> to

[loriab]

Excited state QCVars much improved compared to the start of this saga. And I think the (IN h) is a nice clear marker of the intra-irrep numbering scheme.

[maxscheurer]

Thanks a lot for doing this! LGTM!

[jturney]

Looks good!