reverted some of the more speculative changes

ekwan · Jul 8, 2021 · 79bb978 · 79bb978
1 parent c553b16
commit 79bb978
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/cctk/quasiclassical.py b/cctk/quasiclassical.py
@@ -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 ({energy: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 ({energy:4.2f} kcal/mol)\t{method}\t Shift {shift:5.2f} 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"

diff --git a/cctk/vibrational_mode.py b/cctk/vibrational_mode.py
@@ -109,7 +109,7 @@ def random_displacement(self, energy=None, level=0, method="quasiclassical", max
         if method == "quasiclassical":
             min_val = 0
             max_val = self.quantum_distribution_max(level)
-            max_x = self.classical_turning_point(level=level)
+            max_x = self.classical_turning_point()
 
             attempts = 0
             while attempts < max_attempts:
@@ -176,7 +176,7 @@ def quantum_distribution_max(self, level=0, num_pts=1e4):
         if level == 0:
             return self.quantum_distribution_value(0)
 
-        max_x = self.classical_turning_point(level=level)
+        max_x = self.classical_turning_point()
 
         # there is certainly a better way to do this
         max_p = 0