Jaron T. Krogel

Would you mind uploading an ascii file containing the mean of the sampled density matrices?

Interesting. Possibly not a coincidence that the diagonal dominance of the sub-blocks fits a 2x2 pattern (i.e. falling in exactly the last half of the 30 orbitals). I agree this...

Do you have time to bisect between #1021 and #1046?

If loop is still the default, it should be switched to matrix. Loop is the original implementation, and matrix is much more efficient (it's what I've always used). In light...

What is printed when you run with `check_overlap` on?

I've got more data on this that I need to process and post. Post it here, or reopen #3082 w/ a title change and post the data there with all...

@aannabe please can you retry your problem case by basing your input off of the following example: https://github.com/QMCPACK/qmcpack/blob/develop/nexus/examples/qmcpack/rsqmc_quantum_espresso/01_diamond_dft_vmc/diamond_lda_vmc_batched_estimators.py The momentum distribution was given a different name for the batched drivers.

I think the best thing for now is to disable the test. The relevant code needs to be recreated and we have not had a request for this feature in...

@rcclay are there other RMC features that aren't covered yet? @mmorale3 should this be filled out for AFQMC now, or following the mainline merge of your updated AFQMC?

@Hyeondeok-Shin You mean via the wavefunction tester? I expect pass/fail criteria for the finite differences will require some tinkering. If this is the case, perhaps make a new issue for...