Skip to content
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.

Sign up for GitHub

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

Jump to bottom

Translated Meta-GGA on-top functionals and MC23 functional added for the MCPDFT #93

Merged
merged 17 commits into from
Jan 3, 2025
Merged

Translated Meta-GGA on-top functionals and MC23 functional added for the MCPDFT #93

merged 17 commits into from
Jan 3, 2025

Conversation

JangidBhavnesh
Copy link
Contributor

In this PR, I have added.

  1. tMGGAs and Hybrid-tMGGAs
  2. MC23 Functional (ChemRxiv. 2024; doi:10.26434/chemrxiv-2024-5hc8g-v2, Accepted in PNAS.)

With this, one can use these functional for MCPDFT energy calculations.

Let me know for any modifications.

@MatthewRHermes
@matthew-hennefarth

matthew-hennefarth
matthew-hennefarth reviewed Dec 21, 2024
View reviewed changes
Copy link
Contributor

@matthew-hennefarth matthew-hennefarth left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

You also need to include unit tests. I would include values from OpenMolcas to ensure that the two codes agree.

pyscf/mcpdft/otfnal.py Show resolved Hide resolved
pyscf/mcpdft/tfnal_derivs.py Show resolved Hide resolved
examples/mcpdft/03-metaGGA_functionals.py Outdated Show resolved Hide resolved
matthew-hennefarth
matthew-hennefarth reviewed Dec 21, 2024
View reviewed changes
pyscf/mcpdft/tfnal_derivs.py Outdated Show resolved Hide resolved
pyscf/mcpdft/tfnal_derivs.py Show resolved Hide resolved
@matthew-hennefarth
Copy link
Contributor

Did you try and run a ftMO6 calculation? Will it crash?

@JangidBhavnesh
Copy link
Contributor Author

Did you try and run a ftMO6 calculation? Will it crash?

Yes, it will crash.

@MatthewRHermes
Copy link
Collaborator

Did you try and run a ftMO6 calculation? Will it crash?

Yes, it will crash.

I think it's best if the error message this emits tells the user that fully-translated meta-GGA on-top functionals are not scientifically defined; it's not just a matter of derivatives not being propagated far enough. I would raise a NotImplementedError in the ftransfnal initialization method for any meta-GGA functional.

@MatthewRHermes
'MC23': 'tMC23' alias in otfnal
520e057 
Since "MC23" is the name of the functional, not "tMC23".
@MatthewRHermes
Merge branch 'master' into tMGGA
dff38e3
MatthewRHermes
MatthewRHermes requested changes Jan 3, 2025
View reviewed changes
Copy link
Collaborator

@MatthewRHermes MatthewRHermes left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

One last tweak: see JangidBhavnesh#1

@JangidBhavnesh
Copy link
Contributor Author

Done.

MatthewRHermes
MatthewRHermes approved these changes Jan 3, 2025
View reviewed changes
Copy link
Collaborator

@MatthewRHermes MatthewRHermes left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Thanks for all the hard work!

@MatthewRHermes MatthewRHermes merged commit 7179ac0 into pyscf:master Jan 3, 2025
4 checks passed
@JangidBhavnesh
Copy link
Contributor Author

Thanks to you, Matthew Hennefarth and Dayou for reviewing it and suggesting necessary changes.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@Dayou-Zhang Dayou-Zhang Dayou-Zhang left review comments

@matthew-hennefarth matthew-hennefarth matthew-hennefarth left review comments

@MatthewRHermes MatthewRHermes MatthewRHermes approved these changes

Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
4 participants
@JangidBhavnesh @matthew-hennefarth @MatthewRHermes @Dayou-Zhang