cp2k / cp2k

Quantum chemistry and solid state physics software package
https://www.cp2k.org
GNU General Public License v2.0
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Extend usability of KPOINTS #225

Open antoscha opened 5 years ago

antoscha commented 5 years ago

Dear developers,

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

Thanks in advance!

juerghutter commented 5 years ago

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

  1. Would need totally new approaches
  2. Should be rather straightforward, only acts on density
  3. Should be rather straightforward, updates Hamiltonian with a density dependent term
  4. NEW k-point symmetrization
  5. NEW Wannier functions and interface to Wannier90
  6. NEW (ADMM)-HFX
dev-zero commented 5 years ago

(P)DOS with KPOINTS would also be useful

robinzyb commented 4 years ago

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

nwinner commented 2 years ago

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 commented 2 years ago

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.