Antoine Levitt

Yes, your diff has a large set of changes that is unrelated to your example, I'm assuming you messed up with git somehow? You should try to merge against master...

Not sure about running it automatically (might be a lot of hassle, and I don't trust it to be always right), but something that we run every once in a...

Yeah I have emacs doing a bunch of auto stuff also. But then its rules are going to be different from those of that formatter, and it's going to be...

The "hard" work of dHtot->dpsi is done, I'll push it when the newton PR is in. The plan is to replace completely the chi0 computation by splitting up the steps...

OK, so probably I declared victory too early, and the "diagonal" representation of occ and psi is very unstable at finite temperature. I'm still giving myself a few days of...

The basic issue is that, at finite temperature small variations in the density matrix (such as those produced by a small variation in the hamiltonian) can produce large variation in...

OK so here's the issue. Consider H = [E1 0;0 E2], and dH = [0 a;a 0]. dP = (f1-f2)/(E1-E2) a [0 1;1 0] which is of order 1 no...

Thanks!! I knew I should have read that paper in full :-) I have to digest their trick, which looks very clever indeed. They only talk about the density though,...

Seems like that works, you just have to do the same trick as (70) but for the density matrix. So essentially it looks like we might just need to replace...

So it's a bit hidden in the algebra but I think the main reason why this works is that it (selectively, for the partially occupied orbitals) relaxes the orthogonality condition...