예제 #1
0
 def qc_molecule_to_fb_molecule(self, qc_molecule):
     """ Convert an qcportal.Molecule object to a forcebalance.molecule.Molecule object"""
     m = Molecule()
     m.elem = [Elements[i] for i in qc_molecule.atomic_numbers]
     m.xyzs = [qc_molecule.geometry * bohr2ang]
     m.molecular_charge = qc_molecule.molecular_charge
     m.mult = qc_molecule.molecular_multiplicity
     return m