Ensure hf_energy and nuclear_repul are floats
@@ -128,9 +128,9 @@ class QMolecule(object):
# Energies
data = f["energy/hf_energy"][...]
- self._hf_energy = data if data.dtype.num != 0 else None
+ self._hf_energy = float(data) if data.dtype.num != 0 else None
data = f["energy/nuclear_repulsion_energy"][...]
- self._nuclear_repulsion_energy = data if data.dtype.num != 0 else None
+ self._nuclear_repulsion_energy = float(data) if data.dtype.num != 0 else None
# Orbitals
data = f["orbitals/num_orbitals"][...]
