made definition of maxradial consistent with num_n and updated tests

anisoap/representations/radial_basis.py

@@ -110,7 +110,8 @@ def __init__(
             raise ValueError(f"{self.radial_basis} is not an implemented basis.")
 
         # As part of the initialization, compute the number of radial basis
-        # functions, nmax, for each angular frequency l.
+        # functions, num_n, for each angular frequency l.
+        # If nmax is given, num_n = nmax + 1 (n ranges from 0 to nmax)
         self.num_radial_functions = []
         for l in range(max_angular + 1):
             if max_radial is None:
@@ -125,9 +126,9 @@ def __init__(
                     )
                 if not isinstance(max_radial[l], int):
                     raise ValueError("`max_radial` must be None, int, or list of int")
-                self.num_radial_functions.append(max_radial[l])
+                self.num_radial_functions.append(max_radial[l] + 1)
             elif isinstance(max_radial, int):
-                self.num_radial_functions.append(max_radial)
+                self.num_radial_functions.append(max_radial + 1)
             else:
                 raise ValueError("`max_radial` must be None, int, or list of int")
 

tests/test_radial_basis.py

@@ -43,10 +43,10 @@ def test_radial_functions_n7(self):
         num_ns = basis_gto.get_num_radial_functions()
 
         # We specify max_radial so it's decoupled from max_angular.
-        num_ns_exact = [5, 5, 5, 5, 5, 5, 5]
-        assert len(num_ns) == len(num_ns_exact)
+        max_ns_exact = [5, 5, 5, 5, 5, 5, 5]
+        assert len(num_ns) == len(max_ns_exact)
         for l, num in enumerate(num_ns):
-            assert num == num_ns_exact[l]
+            assert num == max_ns_exact[l] + 1
 
     def test_radial_functions_n8(self):
         basis_gto = RadialBasis(
@@ -58,10 +58,10 @@ def test_radial_functions_n8(self):
         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)
+        max_ns_exact = [1, 2, 3, 4, 5, 6, 7]
+        assert len(num_ns) == len(max_ns_exact)
         for l, num in enumerate(num_ns):
-            assert num == num_ns_exact[l]
+            assert num == max_ns_exact[l] + 1
 
 
 class TestBadInputs: