search

grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
594 stars 148 forks source link

Fix optimization issues after #982 #1125

Closed foxtran closed 3 weeks ago

foxtran commented 3 weeks ago

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 https://github.com/grimme-lab/xtb/pull/982/commits/5366177e23b0ad7f5b09ea6d1759c38dd11c4609, 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

foxtran commented 3 weeks ago

Just noticed that it closes #1073 :)

It is possible to make 6.7.2 version?