varios small fixes:

- fix angular state warn if not normalized
- relax sanity_check wavefunction divalent atoms

Author: johannes-moegerle

src/ryd_numerov/angular/angular_ket.py

@@ -364,7 +364,7 @@ def calc_reduced_overlap(self, other: AngularKetBase) -> float:
             ov: float = 0
             for coeff, jj_ket in fj.to_state("JJ"):
                 ov += coeff * ls.calc_reduced_overlap(jj_ket)
-            return ov
+            return float(ov)
 
         raise NotImplementedError(f"This method is not yet implemented for {self!r} and {other!r}.")
 

src/ryd_numerov/angular/angular_state.py

@@ -95,7 +95,7 @@ def to(self, coupling_scheme: CouplingScheme) -> AngularState[Any]:
                 else:
                     kets.append(scheme_ket)
                     coefficients.append(coeff * scheme_coeff)
-        return AngularState(coefficients, kets)
+        return AngularState(coefficients, kets, warn_if_not_normalized=abs(self.norm - 1) < 1e-10)
 
     def calc_exp_qn(self, q: AngularMomentumQuantumNumbers) -> float:
         """Calculate the expectation value of a quantum number q.

src/ryd_numerov/radial/wavefunction.py

@@ -283,6 +283,11 @@ def sanity_check(self, z_stop: float, run_backward: bool) -> bool:  # noqa: C901
         elif n <= 16:
             tol = 2e-3
 
+        species = self.radial_state.species
+        if species.number_valence_electrons == 2:
+            # For divalent atoms the inner boundary is less well behaved ...
+            tol = 2e-2
+
         if inner_weight_scaled_to_whole_grid > tol:
             warning_msgs.append(
                 f"The wavefunction is not close to zero at the inner boundary"