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.

Sign up for GitHub

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

Jump to bottom

Particle density should be different between general and spatial orbital systems #55

Open
Schoyen opened this issue Apr 15, 2021 · 0 comments
Open

Particle density should be different between general and spatial orbital systems #55

Schoyen opened this issue Apr 15, 2021 · 0 comments
Labels
bug Something isn't working

Comments

@Schoyen
Copy link
Collaborator

Schoyen commented Apr 15, 2021

Both the GeneralOrbitalSystem and the SpatialOrbitalSystem use the same function compute_particle_density via QuantumSystem. This is not correct for the GeneralOrbitalSystem due to the inclusion of a spin-spatial hybrid grid. We should set up a spin-reduced particle density function and use this for the GeneralOrbitalSystem.
@Schoyen Schoyen added the bug Something isn't working label Apr 15, 2021
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
bug Something isn't working
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@Schoyen