Extend usability of KPOINTS

[antoscha]

Dear developers,

I'd like to ask you to add some important features which currently cannot be employed during k-points calculations:

• OT
• LS_SCF
• SCCS
• DFT+U
• PDOS
  They will be more than useful tools for materials research and give rise to increasing popularity of CP2K.

Thanks in advance!

[juerghutter]

1.1 OT for non-metals: using the same algorithms but a lot of programming needed
1.2 OT with smearing: must include subspace rotations, even more to program
2. Would need totally new approaches
3. Should be rather straightforward, only acts on density
4. Should be rather straightforward, updates Hamiltonian with a density dependent term
5. NEW k-point symmetrization
6. NEW Wannier functions and interface to Wannier90
7. NEW (ADMM)-HFX

[dev-zero]

(P)DOS with KPOINTS would also be useful

[robinzyb]

I'm looking forward to extension to OT!( • ̀ω•́ )✧

[nwinner]

Hey Devs, I ran across this and was wondering if there has been internal progress on that list of to-dos. We all appreciate your hard work.

[juerghutter]

Unfortunately, there are no new developments available. Two projects that have been started, but have not yet finished are related with an OT type optimization for k-points and HFX for k-points.