Bad elec-elec values for offload builds when energy density activated.
- Dominant language
- C++
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- 1d 12h
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Description
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`
The issue here turns out to be in `CoulombPBCAA` in the QMCHamiltonian model. This is at the heart of #5758 and that same issue occurs for spline based wavefunctions as well.
**To Reproduce**
see #5758 but run example like diamond 1x1x1.
**Expected behavior**
No affect on elec-elec full system energy values due to enabling an estimator.
Correct per particle energies for elec-elec interactions.
**System:**
- any
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**Additional context**
Add any other context about the problem here.
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