Jaron T. Krogel
Jaron T. Krogel
After discussion with Brock (@Kcorbyerd), the test failures appear to stem from deeper inconsistencies in the behavior of the `recenter` function. The behavior of `recenter` will be rigorously nailed down...
Is this going anywhere?
If a cartesian grid is all that is supported in batched, then we can use an input style similar to SpinDensity (though spin density itself should be updated to handle...
I wonder if this is related to the remaining first step weights issue in #789. See the last "Trace of trial energy" plot there. The spikes right at the beginning...
In regards to what might be special about the first DMC block, I noticed the following during some data analysis. The number of walkers fluctuates little in the first block,...
@rcclay I think this one is for you.
While we are wishing, I would like for it to be even simpler: just modify the original input file by setting a single parameter ``` 2 ``` QMCPACK would simply...
Hi @lkwagner, thanks for the feedback! As it happens, this list completely overlaps the set currently being working on, with the exception of Pb. I expect it will be added...
Sorry for my very long silence here. I would like this PR to go in as soon as is practical. A number of current projects need this functionality. I think...