self review

duartegroup · Nov 24, 2024 · 4e6a7c1 · 4e6a7c1
1 parent 640e135
commit 4e6a7c1
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Showing 2 changed files with 2 additions and 6 deletions.
diff --git a/autode/hessians.py b/autode/hessians.py
@@ -15,7 +15,6 @@
     Union,
     TYPE_CHECKING,
 )
-
 from autode.wrappers.keywords import Functional, GradientKeywords
 from autode.log import logger
 from autode.config import Config
@@ -171,11 +170,7 @@ def _tr_vecs(
             t5 += np.cross(e_y, r).tolist()
             t6 += np.cross(e_z, r).tolist()
 
-        t4 = np.array(t4)
-        t5 = np.array(t5)
-        t6 = np.array(t6)
-
-        return t1, t2, t3, t4, t5, t6
+        return t1, t2, t3, np.array(t4), np.array(t5), np.array(t6)
 
     @cached_property
     def _proj_matrix(self) -> np.ndarray:

diff --git a/doc/changelog.rst b/doc/changelog.rst
@@ -12,6 +12,7 @@ Functionality improvements
 Bug Fixes
 *********
 - Fixes coordinate extraction in some G16 output files
+- Fixes the projected frequency calculation to make it rotation invariant by not discarding non-zeroed modes from the projected Hessian
 
 
 1.4.4