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geometric interface fixes #338

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RagnarB83 opened this issue Aug 21, 2022 · 0 comments

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RagnarB83 commented Aug 21, 2022 •

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Improve TS feature

Add bondorders?
Look into trust radius settings

Hessian:
Fix iteration numbering when exact Hessian is calculated by geomeTRIC.
Might require restructuring of geometric interface

Logging
Make sure printing is consistent

RagnarB83 changed the title ~~geometric interface Hessian iterations~~ geometric interface fixes

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