Cody Melton

> To keep problematic commit out of the repo, could you squash the last two commits or I can squash all the commits in this PR but likely you prefer...

> I have a number of questions and see no testing. The test was already in test_DiracDeterminantBatched for the spinor_update test. I had added the test and reference values in...

The default I have tended to use the wiger-seitz radius, which can be obtained from the structure class. Maybe using something like this which is physically motivated

In the ObservableHelper::set_dimensions call already has an offset into the data as a function argument (the lower_bound variable in ObservableHelper). The problem with SpinDensityNew seems to be in SpinDensityNew::registerObservableEstimator. In...

> Is it possible to move this optimization to NLPP batched code path where NLPP ratios of dets (without Jastrow) are batched? I mean specialize > > https://github.com/QMCPACK/qmcpack/blob/a82117fe3bc030e90ea564f2fae407c76e0ef3b9/src/QMCWaveFunctions/SPOSet.h#L205 evaluateDetRatios is...

> FYI, the more modern compilers are complaining e.g. > > ``` > src/QMCHamiltonians/tests/test_SOECPotential.cpp:258:54: error: non-const lvalue reference to type 'Real' (aka 'float') cannot bind to a value of unrelated...

Not sure I understand why linux (Clang14-NoMPI-UBSan-Real) is failing. Looks like test_parser, which is something I didn't touch

> A huge improvement and good to get in. Need to identify what is needed for batched code execution in followup work. I have been working on the batched implementation....

Just no time. I reworked it using Ye's approach on my end, and got the unit test passing for the SOECPotential. Just need to finish adapting the unit test for...

Sorry for taking so long, this should be up to date with Ye's recommendations