Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Fix small inconsistencies in ExcitedStates #64

Draft
wants to merge 1 commit into
base: master
Choose a base branch
from
Draft

Fix small inconsistencies in ExcitedStates #64

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
6 changes: 3 additions & 3 deletions adcc/ExcitedStates.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -348,8 +348,8 @@ def plot_spectrum(self, broadening="lorentzian", xaxis="eV",
["eV", "au", "nm", "cm-1"]
yaxis : str
Quantity to plot on the y-Axis. Options are "cross_section",
"osc_strength", "dipole" (plots norm of transition dipole),
"rotational_strength" (ECD spectrum with rotational strength)
"oscillator_strength", "dipole" (plots norm of transition dipole),
"rotatory_strengths" (ECD spectrum with rotational strength),
maxscheurer marked this conversation as resolved.
Show resolved Hide resolved
width : float, optional
Gaussian broadening standard deviation or Lorentzian broadening
gamma parameter. The value should be given in atomic units
Expand Down Expand Up @@ -379,7 +379,7 @@ def plot_spectrum(self, broadening="lorentzian", xaxis="eV",
else:
raise ValueError("Unknown xaxis specifier: {}".format(xaxis))

if yaxis in ["osc", "osc_strength", "oscillator_strength", "f"]:
if yaxis in ["osc", "oscillator_strength", "f"]:
absorption = self.oscillator_strengths
ylabel = "Oscillator strengths (au)"
elif yaxis in ["dipole", "dipole_norm", "μ"]:
Expand Down