Fix calculation for required computations

globus-labs · Dec 8, 2023 · 9bf2885 · 9bf2885
1 parent 1e87301
commit 9bf2885
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/jitterbug/thinkers/exact.py b/jitterbug/thinkers/exact.py
@@ -178,7 +178,7 @@ def compute_hessian(self) -> np.ndarray:
         n_atoms = len(self.atoms)
         if not np.isfinite(self.single_perturb).all():
             raise ValueError(f'Missing {np.isnan(self.single_perturb).sum()} single perturbations')
-        expected_double = self.double_perturb.size - (4 * n_atoms ** 2)
+        expected_double = (n_atoms * 3) * (n_atoms * 3 - 1) * 4
         if not np.isfinite(self.double_perturb).sum() == expected_double:
             raise ValueError(f'Missing {expected_double - np.isfinite(self.double_perturb).sum()} double perturbations')