Tammo van der Heide

@aradi Shall we merge this with a merge commit, as discussed?

@aradi Shall we merge this with a merge commit, as discussed?

Rebased on #90 to incorporate shelf search bug fix.

Additional thoughts supplementing https://github.com/alexmaryewski/skprogs/pull/1: - I would prefer not to change the convergence criterion for the existing functionals - I would prefer not to expose the mixer choice to the...

> Replying to @vanderhe points: > > 1. The mixed quantity was not changed in this PR; I now think the potential is the optimal choice for us. My bad,...

Regarding the B3LYP testcase: Unfortunately the HOAO sometimes indeed is sensitive w.r.t. the initial potential guess, which depending on the situation results in Hubbard $U$ deviations (~1e-06 a.u.) that exceed...

> @vanderhe FYI > > I added [446976a](https://github.com/dftbplus/skprogs/pull/88/commits/446976adb59a6b35cb69dbd123427da751898e17) to see if putting a check on convergence of eigenvalues would solve this. Sadly, it seems like eigenvalues don't want to converge...

@alexmaryewski Coming back to the convergence of the MGGAs: I think we should plot the Thomas-Fermi and SAP potential for one of the pathological cases (e.g. spin-pol. H). There must...

> Seems OK, but would be better to switch to something algorithmically more robust. Yeah, this PR does not really qualify as a fix. Strictly spoken is not even the...