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Fix hessian with fixed atoms#1175

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marvinfriede merged 6 commits intogrimme-lab:maingrimme-lab/xtb:mainfrom foxtran:fix/fix-hessianfoxtran/xtb:fix/fix-hessianCopy head branch name to clipboardFeb 12, 2025

+39-20

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Commits on Feb 4, 2025

• Use atom fixation during projection

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• Number of zeroed frequencies may exceed 6 (up to 3*mol%n) and therefore izero should be adjusted respectfully

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• Zero initialization of temporary variables

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• Do not override already fixed degrees of freedom

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• Properly set indx variable to determine free and fixed atoms

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Commits on Feb 5, 2025

• Merge branch 'main' into fix/fix-hessian

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