add a new fermi level calculation method in band.py and its example #176
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
floatingCatty
previously approved these changes
Jun 19, 2024
| @@ -290,7 +255,7 @@ def estimate_E_fermi(cls, eigenvalues: np.array, total_electrons: int, spindeg: | |||
| EF=(sorteigs[numek] + sorteigs[numek-1])/2 | |||
|
|
|||
| return EF | |||
|
|
|||
|
|
|||
| def band_plot( | |||
There was a problem hiding this comment.
the plot function should be able to use the inputed E_fermi to plot that band, but now it prioritize the estimated E_fermi.
| self.use_gui = use_gui | ||
| class Band(ElecStruCal): | ||
|
|
||
| def __init__(self, model: Eigenvalues, results_path: str=None, use_gui: bool=False, device: str='cpu'): |
There was a problem hiding this comment.
model should inherit a torch.nn.Module class, ratherthan Eigenvalues class
| spindeg = 2 | ||
| estimated_E_fermi = self.estimate_E_fermi(data[AtomicDataDict.ENERGY_EIGENVALUE_KEY][0].detach().cpu().numpy(), total_nel, spindeg) | ||
| log.info(f'Estimated E_fermi: {estimated_E_fermi} based on the valence electrons setting nel_atom : {nel_atom} .') | ||
| _,estimated_E_fermi = self.get_fermi_level(data=structase, nel_atom=nel_atom, \ |
There was a problem hiding this comment.
The eigenvalue seems computed twice here. In the second time, it should be possible to pass the eigenvalues from the first time and estimate without diagonalization again?
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Outdated suggestions cannot be applied.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.
Considering the fermi level estimation method in band.py is not very accurate and might fail in the case of metal (like Au primitive cell), I add an another fermi level calculation method, which gets fermi level iteratively by sampling kpoints in Brillouinzone with or without time-reversal-symmetry.