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Recompute DTAA at donePbyP on demand only. #3846

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merged 3 commits into from
Feb 18, 2022

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ye-luo
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@ye-luo ye-luo commented Feb 16, 2022

Need #3838 and #3842

Proposed changes

Introduce DTModes::NEED_FULL_TABLE_ON_HOST_AFTER_DONEPBYP to handle DTAA recompute at donePbyP
on demand.

This is the last bits of putting CoulombPBCAA on the GPU.

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

  • New feature

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

Summit, Crusher

Checklist

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

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@prckent prckent left a comment

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Will approve after #3842 addressed.

@prckent prckent self-requested a review February 18, 2022 00:18
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It would be very good to find a C++ architecture way to automatically handle these optional and/or state machine like options. This would surface the dependencies at the (say) the per class level. The same could be done for the numerically sensitive/need recompute wavefunction components.

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prckent commented Feb 18, 2022

Test this please

@prckent prckent merged commit 4250568 into QMCPACK:develop Feb 18, 2022
@ye-luo ye-luo deleted the skip-donePbyP branch February 18, 2022 23:08
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2 participants