code: def compute_prop(atomic_number, position, prop_name):
      """
      Calculate the quantum property score of the given molecular geometry with `PySCF <https://pyscf.org/index.html>`_.
  
      Args:
          atomic_number (numpy array): the numpy array indicating the atomic number of atoms in the molecular geometry.
          position (numpy array): the numpy array indicating the coordinates of atoms in the molecular geometry.
          prop_name (string): the name of quantum property, 'gap' for HOMO-LUMO gap, 'alpha' for isotropic polarizability.
  
      :rtype:
          :class:`float`
      """
      ptb = Chem.GetPeriodicTable()
      geom = [
          [ptb.GetElementSymbol(int(z)), position[i]]
          for i, z in enumerate(atomic_number)
      ]
  
      if prop_name == "gap":
          prop = geom2gap(geom)
      elif prop_name == "alpha":
          prop = geom2alpha(geom)
  
      return prop
  
imports: from pyscf import gto, dft
  from rdkit import Chem
  from scipy.constants import physical_constants
label_desc: Use image node_id 3 for calling a global function with example usage: compute_prop(atomic_number, position, prop_name) and returns: prop