Fix symmetrization for geometry optimization
Description
This commit fixes many problems:
- tolerances of the translations, determining if a symmetry is symmorphic or non were inconsistent
- the non-symmorphic symmetries were not used for symmetrizing ionic positions
- the non-symmorphic symmetries were not used for symmetrizing forces
- the total forces was not symmetrized according to the space-group
Moreover, the commit also adds:
- a printing of the spacegroup at each GO step if debug=info
- a improved printing of symmorphic and non-symmorphic symmetries at the begining of the output
With these changes, the space group should be always conserved during a GO run, if symmetries are used.
News snippet
Multiple improvements and fixes for geometry optimization in solids when symmetries are employed.
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.