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):
__doc__ = '''This is a wrap function to decide which SCF class to use, RHF or ROHF\n
''' + hf.RHF.__doc__
if mol.nelectron == 1:
if mol.symmetry:
return rhf_symm.HF1e(mol)
else:
return rohf.HF1e(mol)
elif not mol.symmetry or mol.groupname == '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)
