add noise to diagonal of matrix

popelier-group · Apr 10, 2024 · 17eb594 · 17eb594
1 parent 6fff2c9
commit 17eb594
Showing 1 changed file with 3 additions and 0 deletions.
diff --git a/ichor_core_subpackage/ichor/core/models/gaussian_energy_derivative_wrt_features.py b/ichor_core_subpackage/ichor/core/models/gaussian_energy_derivative_wrt_features.py
@@ -166,6 +166,9 @@ def form_g_matrix(b_matrix: np.ndarray):
     """
 
     g_matrix = np.matmul(b_matrix, b_matrix.T)
+    # add some noise on the diagonal to ensure that it is positive semidefinite
+    # also numerically helps
+    g_matrix += np.diag(1e-07 * g_matrix.shape[0])
     return g_matrix