Open timcallow opened 1 month ago
Marking this as ready for review now. Some comments:
number_of_electrons
parameter which could be removed if the calculation output file is included. This tells the user how much the energy is shifted from the QE reference energy. I decided it was easier just to have the number_of_electrons
parameter than have to set up an LDOS object using the calculation outputs, but can change if desired.
- Or one person (@RandomDefaultUser or @franzpoeschel) is responsible for implementing this functionality when required?
I'll take a stab at it once I find the time. Feel free to merge before that, this can also go in separately.
Aligns a set of LDOS vectors to a reference. Optionally, the LDOS vectors can also be truncated from the left and right. This makes learning easier when the LDOS vectors become non-zero at different points, and/or are truncated (due to finite number of bands) at different points, such as when different mass densities are considered.
Remaining tasks need to be done or at least discussed before merging:
Extend to snapshots stored as openPMDInclude additional information files