Initial SplineR2R offload

QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

http://www.qmcpack.org

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Initial SplineR2R offload #5198

Closed ye-luo closed 1 month ago

ye-luo commented 1 month ago

Proposed changes

Initial implementation.

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

New feature

Does this introduce a breaking change?

What systems has this change been tested on?

epyc-server

Checklist

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

ye-luo commented 1 month ago

Test this please

ye-luo commented 1 month ago

Test this please

ye-luo commented 1 month ago

Test this please

ye-luo commented 1 month ago

Test this please

ye-luo commented 1 month ago

Test this please

ye-luo commented 1 month ago

Test this please

ye-luo commented 1 month ago

I feel like there is some coverage missing here that would be nice to have, although its in keeping with the spotty coverage throughout the SplineX2X files. The missing coverage for SplineR2R<ST>::mw_evaluateDetRatios() and one of the legs of the const ST signed_one = (bc_sign & 1) ? -1 : 1; being my only real concern with this PR.

Both covered with the newly added unit test based on LiH-x.