Merge remote-tracking branch 'refs/remotes/origin/normalized_mvg' int…

…o normalized_mvg
cersonsky-lab · Mar 15, 2024 · b7ef013 · b7ef013
2 parents 45a4475 + 5a02940
commit b7ef013
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Showing 2 changed files with 10 additions and 2 deletions.
diff --git a/anisoap/representations/ellipsoidal_density_projection.py b/anisoap/representations/ellipsoidal_density_projection.py
@@ -118,10 +118,17 @@ def pairwise_ellip_expansion(
 
                     rot = rotation_matrices[j_global]
                     lengths = ellipsoid_lengths[j_global]
+<<<<<<< HEAD
                     volume = 4.0 / 3.0 * np.pi * np.product(lengths / 2.0)
 
                     length_norm = (
                         np.product(lengths) * volume * (2.0 * np.pi) ** (3.0 / 2.0)
+=======
+                    volume = 4.0 / 3.0 * np.pi * np.product(lengths)
+
+                    length_norm = (
+                        np.product(lengths * 2) * volume * (2.0 * np.pi) ** (3.0 / 2.0)
+>>>>>>> refs/remotes/origin/normalized_mvg
                     ) ** -1.0
 
                     (

diff --git a/anisoap/representations/radial_basis.py b/anisoap/representations/radial_basis.py
@@ -425,11 +425,12 @@ def compute_gaussian_parameters(self, r_ij, lengths, rotation_matrix):
         sigma = self.radial_gaussian_width
         new_precision = precision + np.eye(3) / sigma**2
         new_center = center - 1 / sigma**2 * np.linalg.solve(new_precision, r_ij)
-        constant = 1 / sigma**2 * r_ij @ np.linalg.solve(new_precision, precision@r_ij)
+        constant = (
+            1 / sigma**2 * r_ij @ np.linalg.solve(new_precision, precision @ r_ij)
+        )
 
         return new_precision, new_center, constant
 
-
     def calc_overlap_matrix(self):
         """
         Computes the overlap matrix for GTOs.