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  • Nicolas Tancogne-Dejean's avatar
    bd942577
    Fix symmetrization for geometry optimization · bd942577
    Nicolas Tancogne-Dejean authored
    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
    bd942577
    Fix symmetrization for geometry optimization
    Nicolas Tancogne-Dejean authored
    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
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