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Change Kshell sorting precision to full precision#5411

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ye-luo wants to merge 1 commit into
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ye-luo:fix-kshell
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Change Kshell sorting precision to full precision#5411
ye-luo wants to merge 1 commit into
QMCPACK:developfrom
ye-luo:fix-kshell

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@ye-luo

@ye-luo ye-luo commented Apr 2, 2025

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Proposed changes

Having modk2 in full precision seems fixing kshell counting issue.
fixes #5384

What type(s) of changes does this code introduce?

  • Bugfix

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

epyc-serer

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'

@PDoakORNL

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It's going to be a bunch of work for me to unwrap all my dependent changes from my fix and encapsulation of kcontainer. Just finish your review of my work, I didn't ask you to play coding golf with this and I've been held up for a very long time in review. My performance is not evaluated based on how small a change you can eventually figure out how to make.

@ye-luo

ye-luo commented Apr 2, 2025

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It's going to be a bunch of work for me to unwrap all my dependent changes from my fix and encapsulation of kcontainer. Just finish your review of my work, I didn't ask you to play coding golf with this and I've been held up for a very long time in review. My performance is not evaluated based on how small a change you can eventually figure out how to make.

We can probably use git trick to simply revert the change #5389 included in #5406. I can facilitate the work. Are there any others PRs or branches affected by #5389?

@ye-luo ye-luo marked this pull request as draft April 3, 2025 22:16

@PDoakORNL PDoakORNL left a comment

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I do not support this reversion.

@ye-luo

ye-luo commented May 5, 2025

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I do not support this reversion.

This PR is left pending as it was. Will revise and clean up once your estimates get in.

@jtkrogel

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Is this going anywhere?

@ye-luo

ye-luo commented Nov 13, 2025

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@jtkrogel the changes is PR is still crucial to keep minimal code with mixed precision support.
I will follow up on this PR once @PDoakORNL finishes the dependent estimator.

@PDoakORNL

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I will revisit this once the application level energy density and offload per particle CoulombAA work is merged.

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Long range unit test failures

3 participants