Moving general surface hopping functions to SurfaceHoppingMethods.jl #357
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
changed the location of the definition of the get_hopping_eigenvalues() function to SurfaceHoppingMethods.jl so this general surface hopping function is defined in a more appropriate location
Previous commit copied over the wrong function from SurfaceHoppingMethods\rpsh.jl
…356) Moved two generally applicable surface hopping functions get_hopping_nonadiabatic_coupling() and get_hopping_velocity() to SurfaceHoppingMethods.jl and moved their duplicate RingPolymer definitions to the same file to bring these definitions more in line with the duplicate function definition philosophy in the rest of NQCD
Alexsp32
reviewed
Nov 5, 2024
Added get_centroid() to SurfaceHoppingMethods.jl so that get_hopping_velocity() is able to work as expected.
|
I've imported |
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Outdated suggestions cannot be applied.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.
Moved get_hopping_velocity() and get_hopping_nonadiabatic_couplings() out of fssh.jl and into SurfaceHoppingMethods.jl. I have also moved their duplicate definitions for RingPolymerSimulations into the same file to bring these definitions inline with the philosophy for duplicate definitions used elsewhere in the code.