Initial FanPT Implementation #70
Open
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
|
Can you write some tests, and what specifically is the issue you are having going forward? |
msricher
reviewed
Jul 2, 2024
There was a problem hiding this comment.
This seems good. It can be merged if it's ready. I will also request another review though. @marco-2023 can you also review?
FanPT files imported from FanCI
This reverts commit d6e7c4b.
Added Control of Energy as Active Parameter Small corrections active_energy argument full removed Revert "active_energy argument full removed" This reverts commit 1bc07c2. Revert "Small corrections" This reverts commit 712b527. Revert "Added Control of Energy as Active Parameter" This reverts commit 9623fd4. Revert "Solved conflicts with nactive parameter in FanPT container" This reverts commit 3ab67bd. Removing nactive parameter Corrected number of columns Small bug solved Mask removed in fanpt_updater Updating update_fanci_wfn Updating update_fanci_wfn to PyCI Corrected update_fanci_wfn More updates in update_fanci_wfn Solving class conflicts Solving bug Corrections to active_energy support Bug solved on gen_coeff_matrix
Added flags to support the use of a different number of projections than the full space.
FanPT guess must be provide by the user
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Outdated suggestions cannot be applied.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.
The initial implementation of FanPT from Fanpy was added to PyCI.