KE/PE/Virial #2769
Merged
KE/PE/Virial #2769
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
|
Better idea: in the case of EFP/PE/DDX/etc., we just don't define a virial ratio. If somebody really needs that, they can do the work of figuring out how the virial theorem interacts with these non-quantum terms themselves. Thoughts? |
loriab
reviewed
Nov 9, 2022
There was a problem hiding this comment.
Better idea: in the case of EFP/PE/DDX/etc., we just don't define a virial ratio.
That sounds reasonable to me. I haven't looked for an ideal "universal" place in the code yet, but may as well del_variable the virial qcvars at the end if EFP etc. detected.
Note that the vars will need to have a glossary.rst entry to appease the docs.
3f5642d to
cbdb2f2
Compare
loriab
approved these changes
Nov 16, 2022
lothian
reviewed
Nov 18, 2022
|
@loriab, please re-review. The last commit changed variable definitions. |
lothian
approved these changes
Nov 18, 2022
loriab
approved these changes
Nov 18, 2022
Co-authored-by: Lori A. Burns <lori.burns@gmail.com>
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Description
This is take one at adding the kinetic energy, potential energy, and virial ratio as psivars, for the purposes of
cctesting. I'm not confident on how this handles PCM, EFP, PE, and point charges, so putting it up very early for feedback.User API & Changelog headlines
Dev notes & details
E_hin docsChecklist
Status