Paul R. C. Kent

Yes, that explains the difference. e.g. For the a32-e384 performance test we can see this on the line "NumDistinctOrbitals 144 numOrbs = 192" https://cdash.qmcpack.org/CDash/testDetails.php?test=7697041&build=108519

I asked @bjpalmer to post here (thanks). I hope someone familiar with the spline tables in the miniapp can provide the necessary pointers. Perhaps some documentation can be written describing...

The question is not about the existence of the miniapp but what our goals for a v2 might be. Since QMCPACK mainline is going to be rearchitected, perhaps that needs...

Is there evidence that the linear search is unacceptably slow? (Looking for the fastest route to get something working here. Optimize later when proven to be needed).

Take a look at https://qmcpack.readthedocs.io/en/develop/afqmc.html#afqmctools . You need to get the referenced path on your PYTHONPATH. We don't have anything in pip (yet). The thought is to first improve the...

I will close this issue since it appears fixed for now. Please reopen or create a new one for additional discussion on this topic.

Q. Which version of PySCF are you using? Since the tools on the QMCPACK side have not been touched in some time, a quick route to a solution might be...

Hi Neil - Sure, once pinned down we'll see about updating the script. Presumably the entries have changed between PySCF versions, which should be an easy fix. I would like...

I will see about reproducing this locally -- I have some records suggesting PySCF v1.6.1 was OK. My guess is a change around v2 is involved.

Thanks for trying. Will experiment with a spack install here.