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Restructuring code

Merged Restructuring code
pescado_kwant into main
Merged Thomas Hellemans requested to merge pescado_kwant into main
  1. Jun 09, 2022
    • Thomas Hellemans's avatar
      Volume calc + fsc with depletion · 833d8782
      Thomas Hellemans authored 
      The parallelization of the volume calculation is now completely implemented (fork and mpi). This makes the pp_problem finalisation 3 times faster. The full self consistent calculation with kpm takes the depleted sites into account (not tested). See kpm.ipynb file for this.
      833d8782
  3. Jun 03, 2022
    • Thomas Hellemans's avatar
      reduction kwant/kpm + fork/mpi · 5f8cfe7a
      Thomas Hellemans authored 
      Reduction of the kwant/kpm system based on the potential and a threshold value is possible now, redext() can expand the obtained data from kwant calculation on a reduced kwant system towards all the flexible sites in rpp_problem. When finalising a pp_builder an extra argument can be passed such that one can choose between parallelisation with fork (e.g. comp/jupyter notebook) or mpi on the cluster.
      5f8cfe7a
  5. Jun 02, 2022
  7. May 30, 2022
  9. May 25, 2022
  11. May 24, 2022
  13. May 23, 2022
  15. May 22, 2022