Add test for linear combination normalization

--testall

moldesign/_tests/test_gaussian_math.py

@@ -312,7 +312,7 @@ def test_vectorized_gaussian_function_evaluations(objkey, request):
     _assert_almost_equal(vector_results, expected, decimal=8)
 
 
-@pytest.mark.parametrize('objkey', registered_types['basis_fn'])
+@pytest.mark.parametrize('objkey', registered_types['basis_fn'] + ['linear_combination'])
 def test_gaussian_str_and_repr_works(objkey, request):
     g1 = request.getfixturevalue(objkey)
     str(g1)
@@ -348,6 +348,23 @@ def test_normalization(objkey, request):
     assert abs(g1.norm - 1.0) < 1e-12
 
 
+def test_linear_combination_normalization(linear_combination):
+    g1 = linear_combination
+    oldnorm = g1.norm
+
+    prefactor = (random.random() - 0.5) * 428.23
+    for prim in g1:
+        prim.coeff *= prefactor
+
+    try:
+        assert g1.norm != oldnorm
+    except u.DimensionalityError:
+        pass  # this is a reasonable thing to happen too
+
+    g1.normalize()
+    assert abs(g1.norm - 1.0) < 1e-12
+
+
 def _gfuncval(g, coord):
     r = g.center - coord
     if len(coord.shape) > 1:

moldesign/_tests/test_wfn.py

@@ -64,6 +64,7 @@ def test_basis_function_3d_grids_same_in_pyscf_and_mdt(molkey, request):
 
 
 @pytest.mark.parametrize('molkey', ['h2_rhf_augccpvdz', 'h2_rhf_sto3g'])
+@pytest.mark.screening
 def test_pyscf_basis_function_space_integral_normalized(molkey, request):
     mol = request.getfixturevalue(molkey)
     grid = mdt.mathutils.padded_grid(mol.positions, 8.0 * u.angstrom, npoints=150)

moldesign/orbitals/primitives.py

@@ -135,7 +135,7 @@ def normalize(self):
         """
         prefactor = 1.0 / self.norm
         for primitive in self.primitives:
-            primitive *= prefactor
+            primitive.coeff *= prefactor
 
     def overlap(self, other):
         """ Calculate orbital overlap with another object