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

Is our HamiltonianBuilder reducing the active space correctly? #125

Open
MIWdlB opened this issue Feb 21, 2024 · 0 comments
Open

Is our HamiltonianBuilder reducing the active space correctly? #125

MIWdlB opened this issue Feb 21, 2024 · 0 comments

Comments

@MIWdlB
Copy link
Collaborator

MIWdlB commented Feb 21, 2024

PySCF allows us to put in frozen orbital indices and creates a reduced density matrix for calculations using these.

The code we have in HB looks like it only changes values where there is a core orbital and then cuts the virtuals before building one and two body integrals. This comes from OpenFermion.

Are we sure this is right?
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@MIWdlB