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Commit plan for batched spin-orbit code #3712

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6 tasks done
camelto2 opened this issue Jan 6, 2022 · 3 comments · Fixed by #3726
Closed
6 tasks done

Commit plan for batched spin-orbit code #3712

camelto2 opened this issue Jan 6, 2022 · 3 comments · Fixed by #3726
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@camelto2
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camelto2 commented Jan 6, 2022

Is your feature request related to a problem? Please describe.
Below is a checklist to help me keep track of what is done for the SO capability in the batched code. This helps close #3508

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@prckent
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prckent commented Feb 28, 2023

Please can you update the status? What remains?

@camelto2
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camelto2 commented Feb 28, 2023

In terms of running calculations, everything is technically there for single determinants and users should be able to run. The only caveat is that for SOECPotential, they fall back to single walker APIs from the definition in OperatorBase. I'm working on the actual mw_ APIs for SOECPotential now, which should be finished shortly. After that, the only missing piece is MSD (which should only need mw_evalGradWithSpin and mw_ratioGradWithSpin)

@camelto2
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camelto2 commented May 4, 2023

closing this and moving the mw_ APIs needed for MSD to its own issue. Batched Spin-Orbit is finished for our standard workflow with single slater jastrow wave functions

@camelto2 camelto2 closed this as completed May 4, 2023
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