Merge pull request #196 from InnocentBug/eigh-gpu

use eigh instead of eigvals
SSAGESLabs · Aug 16, 2022 · d160c45 · d160c45
2 parents 431f439 + bda9a3d
commit d160c45
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/pysages/colvars/shape.py b/pysages/colvars/shape.py
@@ -173,7 +173,7 @@ def principal_moments(positions):
     DeviceArray
         Eigenvalues of the gyration tensor
     """
-    return linalg.eigvals(gyration_tensor(positions))
+    return linalg.eigvalsh(gyration_tensor(positions))
 
 
 class Asphericity(CollectiveVariable):