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disable norm check for hybridrep on spinor WFs#5287

Merged
ye-luo merged 2 commits intoQMCPACK:developfrom
camelto2:fix_hybridrep_builder_spinor
Jan 20, 2025
Merged

disable norm check for hybridrep on spinor WFs#5287
ye-luo merged 2 commits intoQMCPACK:developfrom
camelto2:fix_hybridrep_builder_spinor

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@camelto2
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Please review the developer documentation
on the wiki of this project that contains help and requirements.

Proposed changes

Hybridrep spinor wave functions wasn't working because the orbital norm check was still being used in the hybridrep splines. This needs to be disabled since individual up/down components aren't normalized, only the total spinor is. This is now fixed, and enables hybridrep with spinors.

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

Delete the items that do not apply

  • Bugfix

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

mac

Checklist

Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
simply a reminder of what we are going to look for before merging your code.

  • Yes. This PR is up to date with current the current state of 'develop'
  • Yes. Code added or changed in the PR has been clang-formatted
  • No. This PR adds tests to cover any new code, or to catch a bug that is being fixed
  • No. Documentation has been added (if appropriate)

@ye-luo
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ye-luo commented Jan 20, 2025

Test this please

@ye-luo ye-luo enabled auto-merge January 20, 2025 18:44
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@prckent prckent left a comment

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=> We need a spinor variant of short-diamondC_1x1x1_hybridrep_pp, or some similar simple cell where the wavefunction is small enough to include in the repo. Clearly we are missing tests that hit this code bath and do basic sanity checks on the results, both statistical and deterministic. How would you prefer we test and catch these kinds of problems?

@ye-luo ye-luo merged commit e75a7ee into QMCPACK:develop Jan 20, 2025
@camelto2 camelto2 deleted the fix_hybridrep_builder_spinor branch January 20, 2025 21:47
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3 participants