Open
Conversation
Contributor
|
Many thanks for this. I'm currently on shared-parental leave so might be a bit slower than usual. |
Contributor
|
Author
|
Dear Andrew, thank you for looking into this! My apologies for getting back to you later, I have been quite busy with family matters recently. I will submit another commit with the new changes.
|
- added UserGuide pdf - updated test benchmark - added new layer assignment scheme, more user input, but more flexible - moved gkgrid size to file rather than user input, much easier and less error prone
Updated user guide updated od2od help output updated naming ebind_ptrans_map to reflect output of kinetic energy and not binding energy
Inserted missing titles into bibtex file Updated the user guide to reflect latest version of the code Changed program structure diagram (Fig 4.2) to tikz figure and included photoemission module
Made the gaussian function into a pure function with slightly altered flow for easier compiler optimisation and more effificent compute
Removed no longer necessary constants and updated some
Parameters.f90: Updated parameter names, parameter printing, error printing, added extra logic for default values and checking input file Photo.f90: Added dos dependent model by Saha, et al. Reworked field emission subroutine due to unit conversion issues and faulty emission probability estimates Schottky Nordheim emission is now calculated using numerical integration with recursive bisection and Simpson's rule Removed old delta function approach, which neglected partially occupied bands Updated full_momentum_tensor to use all bands during calculation Updated extra map and curve functions to use already calculated QE values from main QE functions to save on time
Updated Cu100 5L slab checkpoint Updated photoemission testing to 30+ individual tests Added testing matrix to jobconfig Edited and added parsers for use in tests
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.
Dear all,
it has been a long time but we finally managed to get all the things working as expected.
This is the final version of the code with tests and all the functionality necessary, that should be able to be merged into the code.
I undid a lot of my previous commits on the develop branch to not have a messed up git timeline. This also unfortunately deleted the old PR of mine.