fixed failing tests

cersonsky-lab · Mar 18, 2024 · 474dc56 · 474dc56
1 parent 5121cee
commit 474dc56
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git a/anisoap/representations/radial_basis.py b/anisoap/representations/radial_basis.py
@@ -268,8 +268,8 @@ def compute_gaussian_parameters(self, r_ij, lengths, rotation_matrix):
         center = r_ij
         diag = np.diag(1 / lengths**2)
         precision = rotation_matrix @ diag @ rotation_matrix.T
-
-        return precision, center
+        constant = 1
+        return precision, center, constant
 
     def calc_overlap_matrix(self):
         """

diff --git a/tests/test_radial_basis.py b/tests/test_radial_basis.py
@@ -145,8 +145,8 @@ def test_limit_large_sigma(self, sigma, r_ij, lengths, rotation_matrix):
         hypers["r_ij"] = r_ij
         hypers["lengths"] = lengths
         hypers["rotation_matrix"] = rotation_matrix
-        prec_mon, center_mon = basis_mon.compute_gaussian_parameters(**hypers)
-        prec_gto, center_gto = basis_gto.compute_gaussian_parameters(**hypers)
+        prec_mon, center_mon, constant_mon = basis_mon.compute_gaussian_parameters(**hypers)
+        prec_gto, center_gto, constant_gto = basis_gto.compute_gaussian_parameters(**hypers)
 
         # Check that for large sigma, the two are close
         assert_allclose(center_mon, center_gto, rtol=1e-10, atol=1e-15)
@@ -173,7 +173,7 @@ def test_limit_small_sigma(self, sigma, r_ij, lengths, rotation_matrix):
         hypers["r_ij"] = r_ij
         hypers["lengths"] = lengths
         hypers["rotation_matrix"] = rotation_matrix
-        prec_gto, center_gto = basis_gto.compute_gaussian_parameters(**hypers)
+        prec_gto, center_gto, constant_gto = basis_gto.compute_gaussian_parameters(**hypers)
 
         # Check that for large sigma, the two are close
         prec_ref = np.eye(3) / sigma**2