Fix a problem with attribution of the principal quantum numbers for HSCV pseudopotentials

Nicolas Tancogne-Dejeanrequested to merge
fix_occupations into main

Description

Fix a problem with principal quantum numbers for HSCV pseudopotentials

The sorting was done on the occupations, sorted according to the sorting by angular momentum, but n and j where not sorted. This was leading to wrong PDOS label for instance.

Solves part of #1377

News snippet

Fix a problem with principal quantum numbers for HSCV pseudopotentials

Checklist

  • I have checked that my code follows the Octopus coding standards
  • I have added tests for all the new features added in this request.
Edited by Nicolas Tancogne-Dejean

Merge request reports