def ROHF(mol, *args): __doc__ = '''This is a wrap function to decide which ROHF class to use.\n ''' + rohf.ROHF.__doc__ if not mol.symmetry or mol.groupname == 'C1': return rohf.ROHF(mol, *args) else: return hf_symm.ROHF(mol, *args)
def ROHF(mol, *args): '''This is a wrap function to decide which ROHF class to use. ''' if not mol.symmetry or mol.groupname is 'C1': return rohf.ROHF(mol, *args) else: return hf_symm.ROHF(mol, *args)
def ROHF(mol, *args): if mol.nelectron == 1: if not mol.symmetry or mol.groupname == 'C1': return rohf.HF1e(mol) else: return hf_symm.HF1e(mol, *args) elif not mol.symmetry or mol.groupname == 'C1': return rohf.ROHF(mol, *args) else: return hf_symm.ROHF(mol, *args)
def RHF(mol, *args): '''This is a wrap function to decide which SCF class to use, RHF or ROHF ''' if mol.nelectron == 1: if mol.symmetry: return rhf_symm.HF1e(mol) else: return rohf.HF1e(mol) elif not mol.symmetry or mol.groupname is 'C1': if mol.spin > 0: return rohf.ROHF(mol, *args) else: return rhf.RHF(mol, *args) else: if mol.spin > 0: return rhf_symm.ROHF(mol, *args) else: return rhf_symm.RHF(mol, *args)
def ROHF(mol, *args): if not mol.symmetry or mol.groupname == 'C1': return rohf.ROHF(mol, *args) else: return hf_symm.ROHF(mol, *args)