Mauger Nastasia

My main concern with your current modification is whether having degenerate configurations within the same CSF group, with corresponding coefficient signs, is equivalent to having several degenerated CSF—but with a...

Hello @ye-luo I'm not sure I fully understood your comment. The idea behind this option is to allow (or not allow) constrained optimization. In my case—for benzene—I want to preserve...

This current work does not modify the optimization (yet), so the nodes are not affected regardless of whether it is set to true or false. So far, it only prints...

@jtkrogel I realize now that my title was misleading. The goal is not to preserve the symmetry per se, but rather to preserve the degeneracy of the CSFs. If one...

Hello, I have finished the code for producing the degenerated XML file, and it works as expected on various cases and systems: - CSF case (benzene): [cas_6_6_degenerated.wfj.xml.txt](https://github.com/user-attachments/files/21747190/cas_6_6_degenerated.wfj.xml.txt) [cas_6_6_unmodified.wfj.xml.txt](https://github.com/user-attachments/files/21747209/cas_6_6_unmodified.wfj.xml.txt) The Cusp...

@ye-luo Yes, you are right. I am confused about what the correct syntax is for the determinant case. In the CSF it is straightforward, but in the determinant representation, am...

@ye-luo If I remove the determinant part and update the manual to state that the degeneracy of the CI works only for CSFs, would that help to merge this branch?

I guess I was a little too excited to add the degenerate features to QMCPACK. I can write and test WATER + ECP with CASSCF to ensure that GAMESS, QP2,...

What about benzene? I’m not sure if it would help https://github.com/QMCPACK/qmcpack/issues/5589, but in terms of degeneracy and system size it seems like an ideal choice. The molecular shape also makes...

By the way, at the moment, CASSCF calculations do not work with QP2 and PySCF because there is no proper way to define the CAS space with the converter. The...