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Clean ccenergy/rotate (1/2) #2719

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Merged
JonathonMisiewicz merged 2 commits into from
Sep 13, 2022
Merged

Clean ccenergy/rotate (1/2) #2719

JonathonMisiewicz merged 2 commits into from
Sep 13, 2022

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@JonathonMisiewicz JonathonMisiewicz commented Sep 12, 2022

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
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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 deleted the moinfo4 branch September 13, 2022 19:00
@JonathonMisiewicz JonathonMisiewicz mentioned this pull request Sep 14, 2022
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@loriab loriab loriab approved these changes

@lothian lothian lothian approved these changes

@zachglick zachglick zachglick approved these changes

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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.

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Psi4 1.7

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@JonathonMisiewicz @loriab @lothian @zachglick