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batched evaluation of evaluate_notranspose for SpinorSet #3726
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ye-luo
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Jan 12, 2022
ye-luo
reviewed
Jan 12, 2022
ye-luo
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Jan 12, 2022
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LGTM. Let us see what happens with CI.
6 tasks
Test this please |
Wait for a review from @rcclay |
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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
Does this introduce a breaking change?
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.