on-the-fly FOM orbital snapshot saving #229
Merged
Conversation
This file contains hidden or 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
This was referenced May 1, 2024
oseikuffuor1
reviewed
May 2, 2024
oseikuffuor1
reviewed
May 2, 2024
oseikuffuor1
approved these changes
May 2, 2024
Collaborator
oseikuffuor1
left a comment
oseikuffuor1
left a comment
There was a problem hiding this comment.
@dreamer2368 Looks good, but I recommended a small change in the comments. Please take a look and let me know if you have questions.
Collaborator
Author
This is reflected now. |
oseikuffuor1
approved these changes
May 2, 2024
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Outdated suggestions cannot be applied.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.
This PR must be rebased after PR #228 is merged to ROMFPMD.
MGmol<OrbitalsType>::save_orbital_snapshotsaves the orbital wave functions in libROM snapshot matrix format. The snapshot is saved at:Quenchtype simulation (atcleanup())MDtype simulation.In order to turn on this snapshot saving, the input config file should have
ROM.offline.save_librom_snapshotto be true.