leila
leila
Yes, I think we agreed on that one. I know about Automatic differentiation but I've never used it in code. I think you are the most experienced in this field,...
@RichRick1, sure I'll think about it.
Thanks @kimt33 for your review and sorry for the late reply. I tried to fix all the issues related to "format" I would say and, if I am not wrong,...
There are two `TODO: equation` in: - [integrals/_diff_operator_int.py `_compute_differential_operator_integrals_intermediate`](https://github.com/gabrielasd/gbasis/blob/fe7957ba95f2f99293f834f82efc657651e9a367/gbasis/integrals/_diff_operator_int.py#L15) - [integrals/_moment_int.py `_compute_multipole_moment_integrals_intermediate`](https://github.com/gabrielasd/gbasis/blob/fe7957ba95f2f99293f834f82efc657651e9a367/gbasis/integrals/_moment_int.py#L11) I have been looking more in detail for the angular momentum and the first one I think `_compute_differential_operator_integrals_intermediate`...
Hi @marco-2023, I was checking this tutorials, I might be wrong but I think you may be referencing the wrong fchk in the `Evaluations_1rdm_properties.ipynb`? You are trying to load `c2h4_q0.fchk`...
No worries! Thanks for making the tutorials they look really good with the visualization. I'll message you again if I have other doubts before merging the PR and the integrals...
Hi @marco-2023 and @maximilianvz , I went over your notebooks a while ago and everything looked good to me. I am adding some minor changes, mainly to what fchk files...
hi @marco-2023 (and others). I used the moment integral recently to compute the dipole moment analytically so maybe I can help with this issue. I am looking at the example...
@maximilianvz and @marco-2023 , thanks again for working on making the tutorials. Similar to my message for the evals notebooks, I reviewed this a while ago and everything looks good...
@msricher, I had the same doubt too when I was thinking about what direction to go when interfacing with PySCF for both IOData/Chemtools, because IOData is based on reading files...