Implementation of Hamiltonian using natural orbitals #67
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Dear developers,
I implemented some additions to the code that I think could be useful.
I added the option to construct the Hamiltonian using the natural orbitals obtained from an unrestricted Hartree-Fock calculation. In this implementation I replace the canonical orbitals by the natural orbitals if this option is requested. I have also included the option to use a HOMO-LUMO mixed guess for the UHF as written in the PYSCF example 56 (https://github.com/pyscf/pyscf.github.io/blob/master/examples/scf/56-h2_symm_breaking.py).
Feel free to do the modifications to the code that you consider.