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batched evaluation of evaluate_notranspose for SpinorSet #3726

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merged 11 commits into from
Jan 13, 2022

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camelto2
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@camelto2 camelto2 commented Jan 12, 2022

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

Proposed changes

This is the first mw_ function in SpinorSet. I wanted to implement this first before following up with the rest of the functions to keep it small and easier to review.

This implements mw_evaluate_notranspose. Since a SpinorSet has unique_ptr for both up and down SPOSets, in order to utilize the batched evaluations for the individual spin components I had to form intermediate reference vectors. After these are formed, I simply can call mw_evaluate_notranspose for each of the spin components. Afterwards, I finish up by reconstructing the spinors from the spin components.

Unit test is updated, I simply add a second walker by permuting the electrons in the original particleset so that I can use the same reference data.

This will be one of the needed PRs to close #3712

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

Delete the items that do not apply

  • New feature

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

macOSX

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
  • Yes. 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)

@camelto2 camelto2 requested review from ye-luo and rcclay January 12, 2022 21:17
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LGTM. Let us see what happens with CI.

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ye-luo commented Jan 12, 2022

Test this please

@camelto2 camelto2 removed the request for review from rcclay January 13, 2022 00:02
@ye-luo ye-luo enabled auto-merge January 13, 2022 00:27
@ye-luo ye-luo disabled auto-merge January 13, 2022 00:27
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ye-luo commented Jan 13, 2022

Wait for a review from @rcclay

@camelto2 camelto2 requested a review from rcclay January 13, 2022 00:29
@PDoakORNL PDoakORNL merged commit abca87c into QMCPACK:develop Jan 13, 2022
@camelto2 camelto2 deleted the mw_spinorset branch January 13, 2022 17:07
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Commit plan for batched spin-orbit code
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