def DHF(mol, *args):
'''This is a wrap function to decide which Dirac-Hartree-Fock class to use.\n
''' + dhf.UHF.__doc__
if mol.nelectron == 1:
return dhf.HF1e(mol)
else:
return dhf.UHF(mol, *args)
def test_r_uhf(self):
uhf = dhf.UHF(mol)
uhf.conv_tol_grad = 1e-5
self.assertAlmostEqual(uhf.scf(), -76.038520463270061, 7)
def test_r_uhf(self):
uhf = dhf.UHF(mol)
uhf.conv_tol_grad = 1e-5
self.assertAlmostEqual(uhf.scf(), -76.081567907064198, 6)
def DHF(mol, *args):
if mol.nelectron == 1:
return dhf.HF1e(mol)
else:
return dhf.UHF(mol, *args)
