-
Notifications
You must be signed in to change notification settings - Fork 475
UKS-GGA: TDDFT and Stability Analysis #2849
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Conversation
|
I would consider not making VV10 throw an error, since it has negligible effects on the electron density. Najibi and Goerigk write in doi:10.1021/acs.jctc.8b00842
The recent analytical frequencies study by Feng, Liang and Head-Gordon in arXiv:2208.14639 states
That manuscript does have analytical second derivatives, so I guess one could extend it to TDDFT as well? |
|
Psi has a mechanism to make VV10 a post-iteration correction. How about allowing stability analysis / TDDFT if VV10 is post-iterative, and raising an error otherwise, directing users to make VV10 post-iterative? |
|
I think it is a bit of an open questions how to exactly incorporate a VV10 dispersion treatment for excited states. |
75e6c57 to
c394fb7
Compare
|
Converted this PR to a draft. I do no support merging this PR while a LibXC bug is under investigation. (Hat tip to the LibXC team for that investigation.) |
c394fb7 to
a04a836
Compare
loriab
left a comment
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
hooray!
| # In Psi's sign convention, the "L" gauge needs a + sign, and the "V" gauge a - | ||
| # sign. Adjust for your case. | ||
| # In PySCF's sign convention, the velocity gauge electric and the magnetic dipole | ||
| # both have flipped sign. |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
very good to know
Description
My previous PRs fixed the bugs making UKS TDDFT and stability analysis incorrect, so let's enable them.
User API & Changelog headlines
Dev notes & details
Checklist
test_tdscf_excitations.pyhas this PR covered. The one complication is that we're failing the TDA and RPA tests for CH2 with HCTH93. My investigations lead me to suspect the fault is bad reference data, probably involving pruned integration grids. @bgpeyton has confirmed pruning as the issue and volunteered to re-generate proper data.Status