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in light of that more appropriate test input
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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.datoutput as well as thestat.h5See #5839 and #5758
Proposed changes
add
CoulombPBCAA::mw_evalSRPerParticle_offloadthat 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
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What systems has this change been tested on?
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