xdvriend
xdvriend
@dariavh @guacke is this PR still up to date? I'm having some issues trying to run my python scripts on the HPC (code hangs at some point, but when I...
I see your point! Would you then move towards one way of setting up an SCFEnvironment where you need to give the initial guess as an argument? e.g.: ```c++ const...
I think that's very clear! It would also allow us to provide more options to initialise an `SCFEnvironment` in a much cleaner way.
I like this idea! That way the `random` API isn't restricted to the HF SCF environments.
I just noticed we already have API's for `Random`, `RandomSymmetric` and `RandomUnitary` in the `R/U/GTransformations`, so can't we just use those? If we create an initial C matrix with one...
Allright, my bad. I just assumed that it could be done with what we had already, since using a random unitary matrix as initial C matrix is exactly what I...
Ow sorry, I mistook this issue for issue #543 which I thought you had already closed, hence why I closed this one. My bad!
The R/G case has been implemented in #1062. Some steps have to be taken for the U-case.
@dariatols and I have divided these issues: @xdvriend will tackle: - #937 - #855 - #607 @dariatols will tackle: - #936 - #556 - #536 - #969
@dariatols I believe we can close this issue right? Since its intent has been covered in GQCP/GQCD?