From 2ab9464b6d1653cad1a446b77336eac926d5d4a0 Mon Sep 17 00:00:00 2001
From: Arthur Lin <alin62@wisc.edu>
Date: Mon, 13 Nov 2023 17:35:29 -0600
Subject: [PATCH] added tests to ensure constant n functionality is correct

---
 anisoap/representations/radial_basis.py      |  6 +--
 tests/test_ellipsoidal_density_projection.py |  6 +--
 tests/test_radial_basis.py                   | 51 ++++++++++++++++++++
 3 files changed, 55 insertions(+), 8 deletions(-)

diff --git a/anisoap/representations/radial_basis.py b/anisoap/representations/radial_basis.py
index 4eb1468..c7e96c7 100644
--- a/anisoap/representations/radial_basis.py
+++ b/anisoap/representations/radial_basis.py
@@ -117,8 +117,8 @@ def __init__(
                 num_n = (max_angular - l) // 2 + 1
                 self.num_radial_functions.append(num_n)
             elif isinstance(max_radial, list):
-                if len(max_radial) < l:
-                    raise ValueError(
+                if len(max_radial) <= l:
+                     raise ValueError(
                         "If you specify a list of number of radial components, this list must be of length {}. Received {}.".format(
                             max_angular + 1, len(max_radial)
                         )
@@ -235,7 +235,7 @@ def orthonormalize_basis(self, features: TensorMap):
             for n in n_arr:
                 if n < 1:
                     n = 1
-                sigma_arr.append(self.hypers["cutoff_radius"] * np.sqrt(n) / nmax)
+                sigma_arr.append(self.cutoff_radius * np.sqrt(n) / nmax)
 
             sigma_arr = np.array(sigma_arr)
             prefactor_arr = gto_prefactor(l_2n_arr, sigma_arr)
diff --git a/tests/test_ellipsoidal_density_projection.py b/tests/test_ellipsoidal_density_projection.py
index c3c2f92..73766d1 100644
--- a/tests/test_ellipsoidal_density_projection.py
+++ b/tests/test_ellipsoidal_density_projection.py
@@ -134,11 +134,7 @@ class TestBadInputs:
             ValueError,
             "radial_gaussian_width is set as an integer, which could cause overflow errors. Pass in float.",
         ],
-        [
-            {**DEFAULT_HYPERS, "radial_gaussian_width": 5.0, "max_radial": 3},
-            ValueError,
-            "Only one of max_radial or radial_gaussian_width can be independently specified",
-        ],
+
     ]
 
     @pytest.mark.parametrize("hypers,error_type,expected_message", test_hypers)
diff --git a/tests/test_radial_basis.py b/tests/test_radial_basis.py
index 9a07bd9..1fe0205 100644
--- a/tests/test_radial_basis.py
+++ b/tests/test_radial_basis.py
@@ -48,6 +48,57 @@ def test_radial_functions_n7(self):
         for l, num in enumerate(num_ns):
             assert num == num_ns_exact[l]
 
+    def test_radial_functions_n8(self):
+        basis_gto = RadialBasis(
+            radial_basis="monomial", max_angular=6, max_radial=[1, 2, 3, 4, 5, 6, 7], cutoff_radius=5
+        )
+        num_ns = basis_gto.get_num_radial_functions()
+
+        # We specify max_radial so it's decoupled from max_angular.
+        num_ns_exact = [1, 2, 3, 4, 5, 6, 7]
+        assert len(num_ns) == len(num_ns_exact)
+        for l, num in enumerate(num_ns):
+            assert num == num_ns_exact[l]
+
+class TestBadInputs:
+    """
+    Class for testing if radial_basis fails with bad inputs
+    """
+    DEFAULT_HYPERS = {
+        "max_angular": 10,
+        "radial_basis": "gto",
+        "radial_gaussian_width": 5.0,
+        "cutoff_radius": 1.0,
+    }
+    test_hypers = [
+        # [
+        #     {**DEFAULT_HYPERS, "radial_gaussian_width": 5.0, "max_radial": 3},
+        #     ValueError,
+        #     "Only one of max_radial or radial_gaussian_width can be independently specified",
+        # ],
+        [
+            {**DEFAULT_HYPERS, "radial_gaussian_width": 5.0, "max_radial": [1, 2, 3]},  # default max_angular = 10
+            ValueError,
+            "If you specify a list of number of radial components, this list must be of length 11. Received 3."
+        ],
+        [
+            {**DEFAULT_HYPERS, "radial_gaussian_width": 5.0, "max_radial": "nonsense"},
+            ValueError,
+            "`max_radial` must be None, int, or list of int"
+        ],
+        [
+            {**DEFAULT_HYPERS, "radial_gaussian_width": 5.0, "max_radial": [1, "nonsense", 2]},
+            ValueError,
+            "`max_radial` must be None, int, or list of int"
+        ],
+
+    ]
+
+    @pytest.mark.parametrize("hypers,error_type,expected_message", test_hypers)
+    def test_hypers(self, hypers, error_type, expected_message):
+        with pytest.raises(error_type) as cm:
+            RadialBasis(**hypers)
+            assert cm.message == expected_message
 
 class TestGaussianParameters:
     """