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Restore DCT-06 with spin restriction. #2860

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Merged
merged 1 commit into from
Jan 26, 2023
Merged

Restore DCT-06 with spin restriction. #2860

merged 1 commit into from
Jan 26, 2023

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JonathonMisiewicz
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User API & Changelog headlines

  • Fixed a bug disabling non-orbital optimized DCT with spin restriction.

Dev notes & details

  • l. 55 keeps the alpha and beta orbitals pointing to the same object.
  • l. 142 is the central bugfix

Checklist

  • Tests added for newly working features

Status

  • Ready for review
  • Ready for merge

@JonathonMisiewicz JonathonMisiewicz added testing crash For issues that cause a Psi4 non-compile, crash, segfault, or algorithm failure. dct For issues with the DCT module. labels Jan 23, 2023
@JonathonMisiewicz JonathonMisiewicz added this to the Psi4 1.8 milestone Jan 23, 2023
@JonathonMisiewicz JonathonMisiewicz merged commit d4aebeb into psi4:master Jan 26, 2023
@JonathonMisiewicz JonathonMisiewicz deleted the gh2231 branch January 26, 2023 13:30
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@jturney jturney jturney approved these changes

@loriab loriab loriab approved these changes

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crash For issues that cause a Psi4 non-compile, crash, segfault, or algorithm failure. dct For issues with the DCT module. testing
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@JonathonMisiewicz @jturney @loriab