Fix the occupation guessing code
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
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I have checked that my code follows the Octopus coding standards -
I have added tests for all the new features added in this request.