Documentation for Variable Ionic Masses - #34
Merged
Conversation
Contributor
|
Great stuff, thanks @h-brough! |
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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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 contains a new page, "Variable Ionic Masses", living within the Dynamics section, to document the feature added during the coding retreat which will enable calculation of eg. kinetic and thermodynamic isotope effects in ONETEP.
I've added an example of using the
species_massblock to change all the atoms of a particular element, as well as to just change one particular atom.I've also tabulated the default masses used in ONETEP since - as far as I can tell - these can't be found anywhere at the moment outside of the source code.
The keyword list has also been updated.
@JacekDziedzic