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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
bd942577Nicolas Tancogne-Dejean authoredThis 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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