Fix optimization issues after #982 #1125
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Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru>
awvwgk
approved these changes
Nov 3, 2024
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Just noticed that it closes #1073 :) It is possible to make 6.7.2 version? |
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This patch fixes optimization issues comes from refactoring of geometry optimization done in #982.
I optimized some medium-size systems (~500-1500 atoms) and noticed that results between versions 6.7.0 and 6.7.1 are different. Moreover, geometry optimizations started to fail in 6.7.1 version, while it was OK for 6.7.0 version.
I found that problem comes from commit 5366177, in which the blowing up of hessian was moved.
I have tested this patch with a few iterations of my systems and it works almost like with 6.7.0 version.
Closes #1073