Austin Zadoks

Notably, fully-relativistic pseudos and pseudos where the local potential angular momentum is defined (i.e. not -1) are not yet supported. Most, if not all, other features of ONCVPSP-generated pseudos (local...

> > pseudos where the local potential angular momentum is defined (i.e. not -1) > > > > Is that common? Shouldn't be too hard Not super common, and it...

> but there's nothing more to be done at the PSP level in this case I don't think this is exactly true; the data for the non-local projectors and the...

Just had a chat with a colleague, and it seems that indeed there will be some work to be done for spin-orbit. The relativistic beta and chi projectors need to...

Superceded by #309

Interpolation would be another good option, yes. Each pseudo quantity needs to be FTed once per SCF (when initializing model terms: beta-proj. for nonlocal and core density for NLCC in...

Ah I see, sounds very reasonable. For posterity, the ABINIT input variable is [`mqgrid`](https://docs.abinit.org/variables/dev/#mqgrid), and it defaults to `3001` points for all reciprocal-space pseudopotential quantities. I still feel that giving...

EDIT: see [here](https://github.com/azadoks/DFTK.jl/pull/1) for the code Here's some sample code for how these functions could look. I wrote these for specific cases, but generalizing them to two interfaces: one for...

I think what's done now is already quite efficient, and as you said, the speedup improves with more atoms and elements, but also with the number of projectors. d- and...

I could implement numerical evaluation in PseudoPotentialIO for pseudos on a log grid; it looks pretty neat. This will mainly work for UPF v1 pseudos / HGH pseudos in UPF...