Kevin Gasperich

I can't reproduce the issues with the other tests (the ones using the python script to call convert4qmc and compare output xml), so I'd consider this ready for review and...

I think the only thing left to do here is to clean up the tests. Here is a summary of the testing steps: 1. run small pyscf calculation in each...

If the beginning of yout workflow is a PySCF DFT calculation, then I think a good place to start would be to compare single-det energies in the following cases: 1....

I've attached an example workflow that shows agreement between PySCF and QP2, and disagreement between ElecElec energies between QMCPACK (VMC with no Jastrow) and the other two codes. [cri3-pyscf-krohf.tar.gz](https://github.com/QMCPACK/qmcpack/files/11559766/cri3-pyscf-krohf.tar.gz) I...

There are three different cases for data members of `MultiDiracDeterminant` that are affected by `mw_accept_rejectMove`: The ones marked with (*) are updated on the device in the current code (in...

> @kgasperich Are you clear on the next steps? @prckent yes, I talked to Ye a few days ago and I think the next steps are mostly clear. I'm going...

I've updated this so that it has the same data movement patterns as the old code, but there are some differences in how it's done compared to the old code....

> CI passes. @kgasperich could you update the PR description to reflect what the current code does? I edited the description to summarize what it does and add some more...

My initial suspicion is that this might just be some strange pathological case. Does anyone know how this came to be a test system and how the inputs were generated?...

@NastaMauger That shouldn't be related. The issue I mentioned is just a single parameter (either the number of AOs or the number of MOs). The problem you mentioned (the wrong...