Paul R. C. Kent
Paul R. C. Kent
> Did you have even more fine grained PRs in mind? Any suggestion is appreciated. No. What you suggest would be good for the new code. Remove the [WIP] and...
Fair question: We are waiting on updates from @kayahans (who has been plenty busy with other things). This PR needs the Wannier90 files removed to avoid license conflicts. We will...
Hopefully this was not too much of a surprise. This "oversight" stems from there being no test of k-space Jastrow optimization with the batched drivers, so the code paths were...
Good to have this discussion here. My vote is for the simpler route for all the reasons discussed. If we find out that the global route is needed in future,...
- QMCPACK supports AFM, but some parts of the UHF support for periodic gaussians are not implemented yet. @anbenali might comment if this is just the PySCF converter or there...
Can you please also add the scf inputs so that we can repeat the full calculation?
To get fast turnaround on a 16 core workstation I tried running the scf->nscf->p2q steps at 100Ry, but with no other changes. Using QE 7.3.1 and p2qmcpack added via the...
Good to hear that you have a working route. What is not yet clear is whether the bug is with pw.x, pw2qmcpack.x, or both. Clearly there is some issue with...
Based on #5400 it looks like a bit more plumbing might be needed if the goal is to have regular spline basis set wavefunctions running. This test also doesn't include...
What do the new tags actually mean and do? checkpoint period, stride? dumpconfig period, stride? random?