Michael F. Herbst

Thanks for the reminder and sorry for the delay. I'll try to follow up in the next days.

> every now and then in the examples/gross_pitaevskii.jl-L89 fails If it's just a small energetic glitch as you mention it, I would not be too worried. But if fails means...

> to me it looks like small glitches. ok, good then. > Mainly a matter of time, and I fear it would take me quite some time. then let's not...

> I think the one thing missing is still the occupation vs filled_occ that I still can not fix because I do still not yet understand how one can avoid...

> But ok, then I know now, that I currently can not help any further, but I am of course available if there are things that need to be clarified...

I'm ok with the extmodule of Manopt and Manifolds and breaking changes. I'm not even sure the direct minimisation is exported at all. **update:** is exported ... still breaking change...

Yeah. In the end where I would like to arrive is that we have one function like `ground_state(basis; alg=DirectMinimisation(; manopt args or something like that), other_kwargs...)` in DFTK, where the...

Oh yes, sure, I agree! This was more to point at the longer-term plan.

1. Yes, that's correct they are stopping criteria. Ideally their effect should somehow be available for direct minimisation. In particular the "important" stopping criteria are `ScfConvergenceEnergy` and `ScfConvergenceDensity`. In practice...

Sounds good. First make it work and than we can massage it into our `info` magic :smile:.