Skip to content

Initial fnocc cleanup #2561

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
Merged
merged 2 commits into from
May 4, 2022
Merged

Initial fnocc cleanup #2561

merged 2 commits into from
May 4, 2022

Conversation

JonathonMisiewicz
Copy link
Contributor

Description

Some miscellaneous code cleanup from my first attempt at fixing #2560. There will be a follow-up PR that renames many variables in this code before I can resume the attempt.

Note that although I create Same-Spin and Opposite-Spin matrices, those are currently unused, but will be needed for the #2560 fix.

Quick review appreciated, so I can continue the fnocc push.

Obligatory @edeprince3 ping.

Todos

  • Code cleanup
  • Introduced framework for modernizing pair energies in fnocc

Checklist

  • fnocc tests pass

Status

  • Ready for review
  • Ready for merge

@JonathonMisiewicz JonathonMisiewicz added fnocc For issues with the FNOCC module. cleanup For issues where the goal is to make Psi4 a little cleaner. labels Apr 27, 2022
@JonathonMisiewicz JonathonMisiewicz added this to the Psi4 1.6 milestone Apr 27, 2022
loriab
loriab approved these changes Apr 27, 2022
View reviewed changes
Copy link
Member

@loriab loriab left a comment

Choose a reason for hiding this comment

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

lgtm!

My only mild concern is that those fns have SCS in the names. Are the pair energies varying with user ss/os settings, yet getting labeled with the canonical "MP2" and "CC" strings passed in?

@JonathonMisiewicz
Copy link
Contributor Author

lgtm!

My only mild concern is that those fns have SCS in the names. Are the pair energies varying with user ss/os settings, yet getting labeled with the canonical "MP2" and "CC" strings passed in?

No. The only place where fnocc uses spin-scale factors are in printout to output file.

zachglick
zachglick approved these changes May 4, 2022
View reviewed changes
Copy link
Contributor

@zachglick zachglick left a comment

Choose a reason for hiding this comment

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

All reasonable changes 👍

@JonathonMisiewicz JonathonMisiewicz merged commit 97761b1 into psi4:master May 4, 2022
@JonathonMisiewicz JonathonMisiewicz deleted the fnocc_pair branch May 4, 2022 20:36
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@loriab loriab loriab approved these changes

@jeffschriber jeffschriber jeffschriber approved these changes

@zachglick zachglick zachglick approved these changes

Assignees
No one assigned
Labels
cleanup For issues where the goal is to make Psi4 a little cleaner. fnocc For issues with the FNOCC module.
Projects
None yet
Milestone
Psi4 1.6
Development

Successfully merging this pull request may close these issues.
4 participants
@JonathonMisiewicz @loriab @jeffschriber @zachglick