[pull] main from grimme-lab:main #251
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* Use atom fixation during projection Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru> * Number of zeroed frequencies may exceed 6 (up to 3*mol%n) and therefore izero should be adjusted respectfully Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru> * Zero initialization of temporary variables Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru> * Do not override already fixed degrees of freedom Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru> * Properly set indx variable to determine free and fixed atoms Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru> --------- Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru> Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com>
* Skip i==j for avoiding division by zero Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru> * Skip close atoms for avoiding division by zero as well as avoid complex type transformations Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru> * Close files properly Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru> * Cycle after filling gab1/gab2 Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru> * Avoid division by zero by updating expression Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru> * Use r2 instead of r*r Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru> --------- Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru>
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