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fixed typo
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ekwan committed Jul 8, 2021
1 parent 5ddf1fb commit 657981c
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion cctk/quasiclassical.py
Original file line number Diff line number Diff line change
Expand Up @@ -145,7 +145,7 @@ def apply_vibration(molecule, mode, min_freq=50, temperature=298, verbose=False,
elif velocity != "positive":
raise ValueError(f"unknown value {velocity} for keywork ``velocity`` - must be ``positive``, ``negative``, ``random``, or ``zero``")

text = f"{mode.frequency:.1f} cm-1 ({TotE:4.2f} kcal/mol)\t{method}\t Shift {shift:4.2f} of {max_shift:4.2f} Å (rel_shift:5.0%}"
text = f"{mode.frequency:.1f} cm-1 ({TotE:4.2f} kcal/mol)\t{method}\t Shift {shift:4.2f} of {max_shift:4.2f} Å ({rel_shift:5.0%})"
text += f"\tPE = {potential_energy:4.2f} kcal/mol\tKE = {kinetic_energy:4.2f} kcal/mol\tk = {mode.force_constant:.1f} kcal/mol Å^-2"
if not displacement:
text += "\n\t\tDisplacement manually set to zero"
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