Fix hessian with fixed atoms #1175
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Signed-off-by: Igor S. Gerasimov <[email protected]>
…re izero should be adjusted respectfully Signed-off-by: Igor S. Gerasimov <[email protected]>
Signed-off-by: Igor S. Gerasimov <[email protected]>
Signed-off-by: Igor S. Gerasimov <[email protected]>
Signed-off-by: Igor S. Gerasimov <[email protected]>
marvinfriede
approved these changes
Feb 12, 2025
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Fixes #475
This patch updates hessian.F90 to properly work with freezed atoms (and a little bit with fixed, but I did not get the difference between fix and freeze). With this patch, input (provided in #475) can be computed without segfaults (fixed in commit 53aaa53) and produced Hessian has zero values for fixed atoms and fixed-free atom crossings, so it looks fine for me :-)
Unfortunately, I did not implement all branches and therefore hessian with 1-2 fixed atoms can not be computed.