Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

use casscf orbitals #381

Merged
merged 10 commits into from
Apr 13, 2023
Merged

use casscf orbitals #381

merged 10 commits into from
Apr 13, 2023

Conversation

willwheelera
Copy link
Collaborator

need to actually read casscf orbitals in order to use them. this PR 1) reads them into the mc object when reading from pyscf, 2) copies the orbitals over from the mc object before creating orbitals object

Copy link
Contributor

@lkwagner lkwagner left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Generally speaking, changing the mf object could result in quite unexpected behavior. I think that we should find another way.

pyqmc/orbitals.py Outdated Show resolved Hide resolved
pyqmc/orbitals.py Outdated Show resolved Hide resolved
@lkwagner lkwagner merged commit ece0dde into WagnerGroup:master Apr 13, 2023
3 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

None yet

2 participants