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Do not compile unused functions in ccdensity #2696

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merged 10 commits into from
Aug 25, 2022

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TiborGY
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@TiborGY TiborGY commented Aug 21, 2022

Description

ccdensity::resort_tei() appears to be completely unused, it is never called anywhere, it is not PSI_API and it is commented out from CMake as well as at the declaration site. This is because it is part of an incomplete project to implement frozen-core CC gradients. Comment added at the declaration site to inform future devs about its status.

There are also a bunch of functions which were only called by resort_tei(), or by functions only called from resort_tei(). They were enabled in CMake. Commented them out in CMake.

Todos

  • Unused functions/files are no longer compiled in ccdensity: classify, distribute, file_build, idx_error and idx_permute

Status

  • Ready for review
  • Ready for merge

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@lothian lothian left a comment

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Actually, this code was (is?) part of an old effort to add frozen-core capabilities to the CC gradient code. I'd prefer to leave it in place for now until I can develop a plan to resurrect the work.

@TiborGY TiborGY changed the title Remove unused function ccdensity::resort_tei() and its dependencies Do not compile unused functions in ccdensity Aug 22, 2022
@TiborGY
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TiborGY commented Aug 22, 2022

Actually, this code was (is?) part of an old effort to add frozen-core capabilities to the CC gradient code. I'd prefer to leave it in place for now until I can develop a plan to resurrect the work.

Fair enough. I have reverted the deletions, commented out the currently unused files in CMake instead, and added a comment above the declaration site pointing to this PR.
Just in case someone else gets the idea of removing it.

@JonathonMisiewicz
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Frozen core gradients are one of the items on my to-do list. (libtrans is of course the problem.) resort_tei may not be needed. I'll make a note to reach out to TDC when that happens. Maybe at PsiCon. 🙂

Co-authored-by: Jonathon Misiewicz <[email protected]>
@JonathonMisiewicz JonathonMisiewicz merged commit 1ecf333 into psi4:master Aug 25, 2022
@TiborGY TiborGY deleted the patch-1 branch September 10, 2022 13:29
@loriab loriab added this to the Psi4 1.7 milestone Nov 14, 2022
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5 participants