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Fix #1989 #2958

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Merged
JonathonMisiewicz merged 3 commits into from
May 9, 2023
Merged

Fix #1989 #2958

JonathonMisiewicz merged 3 commits into from
May 9, 2023

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@JonathonMisiewicz JonathonMisiewicz commented May 9, 2023

User API & Changelog headlines

  • wfn.Fa_subset and wfn.Fb_subset now return the correct matrices in the MO basis

Dev notes & details

  • The matrix helper signature is a little uglier now, sadly.

Checklist

  • Tests added for Fa and Fb in MO basis
  • Quick tests and new test pass

Status

  • Ready for review
  • Ready for merge

@JonathonMisiewicz JonathonMisiewicz added this to the Psi4 1.8 milestone May 9, 2023
susilehtola
susilehtola reviewed May 9, 2023
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susilehtola
susilehtola approved these changes May 9, 2023
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die bug die

@loriab loriab added the bug label May 9, 2023
@JonathonMisiewicz JonathonMisiewicz added this pull request to the merge queue May 9, 2023
Merged via the queue into psi4:master with commit 955e108 May 9, 2023
@JonathonMisiewicz JonathonMisiewicz deleted the parallelized branch May 9, 2023 21:17
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@loriab loriab loriab approved these changes

@susilehtola susilehtola susilehtola approved these changes

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@JonathonMisiewicz @susilehtola @loriab