Skip to content

Fix the occupation guessing code

Nicolas Tancogne-Dejean requested to merge fix_occupations_2 into main

Description

  • Fix the occupation guessing code, which was not correct for some pseudopotentials after the prior changes.
  • The file D.hgh was not migrated properly to the usual HGH format.
  • Avoids to access arrays outside of their bounds.

News snippet

Bugfixes for guess the atomic occupations for HGH 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.

Merge request reports