Skip to content

WIP: Implement band structure functionality in CP2K

username-removed-249965 requested to merge cp2k_bandstructure into master

CP2K supports band structure calculations using the CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS/BAND_STRUCTURE. I have added some bare minimum functionality to expose this to the CP2K calculator. Some internal cleanup is needed before this can be merged.

Merge request reports