dynbubble routines and some improvements #22
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
Using the fortran code
This will apply the sum rule convolving with a Gaussian in real space (or in Fourier).
Some changes in the reading routines
- less memory expensive - allows to set a maximum distance between atoms in the centering
1. In principle, space symmetries should be imposed at each iteration, like the permutation symmetry 2. Printed units must be verified (now the 3rdFC are written as eV/A**3)
Some improvements in the Spectral.py file
I modified just the GetQGrid.
Collaborator
|
Ok, I'm going to solve the conflict before the merge. |
Collaborator
|
I created a new branch to copy the master, to avoid overwriting the current master that is working. |
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Outdated suggestions cannot be applied.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.
No description provided.