def test_r_rhf(self): uhf = dhf.RHF(mol) uhf.conv_tol_grad = 1e-5 self.assertAlmostEqual(uhf.scf(), -76.038520463270061, 7)
def test_r_rhf(self): uhf = dhf.RHF(mol) uhf.conv_tol_grad = 1e-5 self.assertAlmostEqual(uhf.scf(), -76.081567907064198, 6)
def test_r_rhf(self): uhf = dhf.RHF(mol) uhf.conv_tol_grad = 1e-5 self.assertAlmostEqual(uhf.scf(), -76.038520463270061, 7)
def test_r_rhf(self): uhf = dhf.RHF(mol) uhf.conv_tol_grad = 1e-5 self.assertAlmostEqual(uhf.scf(), -76.081567907064198, 6)