Yixiao Chen

The main problem is no configuration is converged. I would try train with smaller learning rate and fewer steps to see if the convergence rate can be larger than 0.9....

@DyeKuu thanks for the reply! Since setting up the dev env seems to be a non-trivial task, making a PR would also be out of bandwidth on my side. That...

Thanks for the suggestions. Currently my time is occupied by some other projects so the maintenance of deepks is postponed. Some of the suggestions seems to be very easy to...

Hello. Please refer to this issue for a quick fix. https://github.com/deepmodeling/deepks-kit/issues/81#issuecomment-2466113476 If it doesn't work maybe try pyscf < 2.0. I the mean time I'll try to push a fix....

Hi. Please see the new commit in master branch (https://github.com/deepmodeling/deepks-kit/commit/4f133fb60e00bc5e413e80e32214defb7a145415) which should have fixed the problem. You may update your code or cherry pick this commit to your branch. Let...