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Add new files and update DOSPlot class in dos_plot.py
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lllangWV committed Mar 5, 2024
1 parent 5385dd1 commit 6b8149d
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Showing 2 changed files with 8 additions and 1 deletion.
3 changes: 3 additions & 0 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -163,3 +163,6 @@ notebooks/
venv_docs/

.pypirc

api_token.txt
pypi_info.txt
6 changes: 5 additions & 1 deletion pyprocar/plotter/dos_plot.py
Original file line number Diff line number Diff line change
Expand Up @@ -646,9 +646,12 @@ def plot_stack_orbitals(self,
if self.dos.is_non_collinear and len(self.dos.projected[0][0]) == 2 + 2 + 4 + 4 + 6:
orb_names = ["s-j=0.5", "p-j=0.5", "p-j=1.5", "d-j=1.5", "d-j=2.5"]
orb_l = [[0,1], [2,3], [4, 5, 6, 7], [8,9,10,11], [12,13,14,15,16,17]]
else:
elif len(self.dos.projected[0][0]) == 1 + 3 + 5:
orb_names = ["s", "p", "d"]
orb_l = [[0], [1, 2, 3], [4, 5, 6, 7, 8]]
elif len(self.dos.projected[0][0]) == 1 + 3 + 5 + 7:
orb_names = ["s", "p", "d", "f"]
orb_l = [[0], [1, 2, 3], [4, 5, 6, 7, 8], [9, 10, 11, 12, 13, 14, 15]]


dos_total = self.dos.total
Expand Down Expand Up @@ -696,6 +699,7 @@ def plot_stack_orbitals(self,
self.labels.append(atom_names + orb_names[iorb] + self.config['spin_labels']['value'][ispin])
self.handles.append(handle)
bottom += y

if self.config['plot_total']['value'] == True:
if ispin == 0:
self.ax.plot(
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