Skip to content

Kcw for qef

Nicola Colonna requested to merge elinscott/q-e:kcw_for_qef into develop

This PR:

  1. adds the KCW code to QE: Koopmans' spectral functional implementation with k and q-points. An entire new folder is added named KCW. kcw.x is the new execuable, it depends on pw and lrmods. To be able to run all the feature of kcw also wannier90 is needed (and pw2wannier90). Therefore also wannier90 and pp are compiled when make kcw.
  2. add test-suite for KCW For now two tests have been added to check the that code works properly i) for solids (k- and q-points) using Wannier functions as localized manifold and ii) for molecules [only k=(0,0,0)] using KS orbitals as the localized manifold. Setup files (Makefile, README, jobconfig, and userconfig.tmp) are modified accordingly.
  3. install/makedeps.sh, Makefiles and CMakeLists.txt are modified to account for these changes

Merge request reports