Cody Melton

There is a path to doing the calculations, but it currently requires non-batched NonLocalECP evaluation (algorithm = "non-batched" in the input file). Additionally, all the evaluation routines are not using...

> Why did you say `It seems like this was a premature optimization that wasn't actually necessary in the long run.`? I guess what I mean is that we implemented...

For reference, here is an example VMC/DMC series where I ran an optimization using current develop. The final resulting orbital rotations are stored in the vp.h5 which I load in...

Additionally, I ran an optimization using a modified version of the code which implements the much simpler `exp(sum_i kappa_i)` instead of doing the global method. "norbs_45/opt" is current develop using...

So to me, I don't see much reason in keeping the "global" method as is. The code is much simpler if we make this change, and is easier to understand...

Also, it looks like potential files that generated the QMCPACK xml format using my modified version of opium (e.g. the softer version of Fe) the atomic orbital aren't written at...

> Do the tests pass with a non-complex build? No, it fails regardless of real/complex

Also, I tried to compile with the address sanitizer support, but it seems that homebrew gnu compilers don't come with the libraries for the M1, whereas for intel Macs the...

I did check do one run with normal wave functions, and there was a fairly small difference between the timings, but nothing like the spinor case. Normal had drift about...