Line Search failed using LBFGS for optimisation of chemical structures

[conradhuebler]

Hey,

I am using this nice header-only LBFGS implementation to provide a geometry optimisation method in my molecular modelling program (https://github.com/conradhuebler/curcuma).

In order to have more control over the optimisation with respect to my quantities of interest, I made some changes to allow single steps during the minimisation and yesterday I merged the current upstream repo into my fork. However, now the line search and the optimisation fail.

As I merged the repos and need my personal changes, I can not track down the specific commit, which makes it fail.

So can I tweak some settings to recover the behaviour of the linesearch before: commit 563106b85477adcd462509d1c4c2a92cde7501f5 Author: Yixuan Qiu [email protected] Date: Fri May 27 09:13:20 2022 +0800 ?

The problem is, that either the numer of iterations in the line search is to low (thousends are not enough) or it might take to long for no positive outcome.

Is there something I could try? Thanks and thanks for making LBFGSpp, Conrad