-
Notifications
You must be signed in to change notification settings - Fork 141
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
Commit plan for batched spin-orbit code #3712
Comments
Please can you update the status? What remains? |
In terms of running calculations, everything is technically there for single determinants and users should be able to run. The only caveat is that for SOECPotential, they fall back to single walker APIs from the definition in OperatorBase. I'm working on the actual mw_ APIs for SOECPotential now, which should be finished shortly. After that, the only missing piece is MSD (which should only need mw_evalGradWithSpin and mw_ratioGradWithSpin) |
closing this and moving the mw_ APIs needed for MSD to its own issue. Batched Spin-Orbit is finished for our standard workflow with single slater jastrow wave functions |
Is your feature request related to a problem? Please describe.
Below is a checklist to help me keep track of what is done for the SO capability in the batched code. This helps close #3508
Describe the solution you'd like
Describe alternatives you've considered
A clear and concise description of any alternative solutions or features you've considered.
Additional context
Add any other context or screenshots about the feature request here.
The text was updated successfully, but these errors were encountered: