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Standardize Matrix::back_transform #2745

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Merged
JonathonMisiewicz merged 1 commit into from
Oct 18, 2022
Merged

Standardize Matrix::back_transform #2745

JonathonMisiewicz merged 1 commit into from
Oct 18, 2022

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@JonathonMisiewicz JonathonMisiewicz commented Oct 11, 2022

Description

Make back_transform consistent across the various signatures and better behaved for more "exotic" cases.

User API & Changelog headlines

  • Improved Matrix::back_transform's ability to handle edge cases

Dev notes & details

  • All back_transform signatures now trickle down to a single function
  • All back_transform signatures resize the target matrix if necessary (only one did this previously, DGEMM error otherwise)
  • All back_transform signatures handle symmetry correctly (at least some would error previously)

Checklist

  • back_transform passing tests

Status

  • Ready for review
  • Ready for merge

@JonathonMisiewicz JonathonMisiewicz added crash For issues that cause a Psi4 non-compile, crash, segfault, or algorithm failure. libmints For things that are wrong with libmints (but not wavefunction). cleanup For issues where the goal is to make Psi4 a little cleaner. labels Oct 11, 2022
@JonathonMisiewicz JonathonMisiewicz added this to the Psi4 1.7 milestone Oct 11, 2022
loriab
loriab approved these changes Oct 11, 2022
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nice consolidation

@JonathonMisiewicz JonathonMisiewicz mentioned this pull request Oct 14, 2022
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maxscheurer
maxscheurer approved these changes Oct 18, 2022
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Great!

@JonathonMisiewicz JonathonMisiewicz merged commit c175dbd into psi4:master Oct 18, 2022
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@hokru hokru hokru approved these changes

@loriab loriab loriab approved these changes

@maxscheurer maxscheurer maxscheurer approved these changes

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cleanup For issues where the goal is to make Psi4 a little cleaner. crash For issues that cause a Psi4 non-compile, crash, segfault, or algorithm failure. libmints For things that are wrong with libmints (but not wavefunction).

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Psi4 1.7

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@JonathonMisiewicz @hokru @loriab @maxscheurer