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Fix an unitiliazed variable for the geometry optimization.

Nicolas Tancogne-Dejean requested to merge fix_geom_opt_fixed_atom into hotfix-11.2

Description

Fix an unitiliazed variable for the geometry optimization. The comparisons are also made such that fixed_atom is supposed to larger than 0 instead of different from zero. This prevents that a negative value leads to segmentation fault.

News snippet

Fix an unitiliazed variable .

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.

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