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

Clean ccenergy/rotate (1/2) #2719

Merged
merged 2 commits into from
Sep 13, 2022
Merged

Clean ccenergy/rotate (1/2) #2719

merged 2 commits into from
Sep 13, 2022

Conversation

JonathonMisiewicz
Copy link
Contributor

Description

Cleanup ccenergy/rotate.cc. There's more cleanup to do, but this is a sufficiently large algorithm change that I'm breaking up the PR here.

Todos

  • ccenergy/rotate return type changed to bool
  • Orbital rotation uses newer libmints tech for greatly reduced LoC
  • Gets rid of the last bit of code in ccenergy that needs to map between QT and Pitzer ordering. I'll leave it to a future PR to eject that from ccenergy permanently
  • Replaces yet more MOInfo variable access with wavefunction variable access

Checklist

  • cc15 and cc16 pass

Status

  • Ready for review
  • Ready for merge

@JonathonMisiewicz JonathonMisiewicz added cc For all issues involving the CC module, ground-state energies to response properties. cleanup For issues where the goal is to make Psi4 a little cleaner. labels Sep 12, 2022
@JonathonMisiewicz JonathonMisiewicz added this to the Psi4 1.7 milestone Sep 12, 2022
loriab
loriab approved these changes Sep 13, 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.

Nice compaction, lgtm!

New tests in upcoming PR can be a further check.

@JonathonMisiewicz JonathonMisiewicz merged commit 948fce9 into psi4:master Sep 13, 2022
@JonathonMisiewicz JonathonMisiewicz mentioned this pull request Sep 14, 2022
Merged
4 tasks
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

@lothian lothian lothian approved these changes

@zachglick zachglick zachglick approved these changes

Assignees
No one assigned
Labels
cc For all issues involving the CC module, ground-state energies to response properties. cleanup For issues where the goal is to make Psi4 a little cleaner.
Projects
None yet
Milestone
Psi4 1.7
Development

Successfully merging this pull request may close these issues.

None yet
4 participants
@JonathonMisiewicz @loriab @lothian @zachglick