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[WIP] Energy Density Bug Fixes#5840

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PDoakORNL wants to merge 24 commits intoQMCPACK:developfrom
PDoakORNL:eden_app_level_new_nexus
Open

[WIP] Energy Density Bug Fixes#5840
PDoakORNL wants to merge 24 commits intoQMCPACK:developfrom
PDoakORNL:eden_app_level_new_nexus

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QMCPACK built with openmp offload and run in batched mode when the energy density operator is activated, elec-elec interactions are not correctly updated. This resulted in bad values in the scalar.dat output as well as the stat.h5
See #5839 and #5758

Proposed changes

add CoulombPBCAA::mw_evalSRPerParticle_offload that matches the state transformations caused by calling mw_evalSR_offload. This was the root of the scalar.dat issue (working). Additionally have this routine save the per particle values, pull them from the offload section and properly return them (not working).

There are some other changes left from the work on fixing this, most of which need to be removed before this is ready for review.

This needs to be broken up into at least two smaller PR's

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

Delete the items that do not apply

  • Bugfix
  • Testing changes (e.g. new unit/integration/performance tests)
  • Documentation or build script changes
  • Other (please describe):

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

Checklist

Update the following with an [x] 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.

    • I have read the pull request guidance and develop docs
    • This PR is up to date with the current state of 'develop'
    • Code added or changed in the PR has been clang-formatted
    • This PR adds tests to cover any new code, or to catch a bug that is being fixed
    • Documentation has been added (if appropriate)

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