def test_finite_diff_rohf_grad(self):
mf = scf.ROHF(mol)
mf.conv_tol = 1e-14
e0 = mf.kernel()
g = grad.ROHF(mf).kernel()
mf_scanner = mf.as_scanner()
e1 = mf_scanner('''O 0. 0. 0.
H 0.8 0.3 0.2
H 0. -0.758 0.587
H 0. 0.757 0.587''')
e2 = mf_scanner('''O 0. 0. 0.
H 0.8 0.3 0.2
H 0. -0.756 0.587
H 0. 0.757 0.587''')
self.assertAlmostEqual(g[2, 1], (e2 - e1) / 2e-3 * lib.param.BOHR, 5)
e1 = mf_scanner('''O 0. 0. 0.
H 0.8 0.3 0.2
H 0. -0.7571 0.587
H 0. 0.757 0.587''')
e2 = mf_scanner('''O 0. 0. 0.
H 0.8 0.3 0.2
H 0. -0.7569 0.587
H 0. 0.757 0.587''')
self.assertAlmostEqual(g[2, 1], (e2 - e1) / 2e-4 * lib.param.BOHR, 7)
mf = scf.ROHF(mol1)
mf.conv_tol = 1e-14
e0 = mf.kernel()
g = grad.ROHF(mf).kernel()
mf_scanner = mf.as_scanner()
e1 = mf_scanner('''
C 0.63540095 0.65803739 -0.00861418
H 0.99205538 -0.35077261 -0.00861418
H 0.99207379 1.16143558 -0.88226569
H -0.43459905 0.65805058 -0.00861418''')
e2 = mf_scanner('''
C 0.63540095 0.65803739 -0.00861418
H 0.99205538 -0.35077261 -0.00861418
H 0.99207379 1.16343558 -0.88226569
H -0.43459905 0.65805058 -0.00861418''')
self.assertAlmostEqual(g[2, 1], (e2 - e1) / 2e-3 * lib.param.BOHR, 5)
e1 = mf_scanner('''
C 0.63540095 0.65803739 -0.00861418
H 0.99205538 -0.35077261 -0.00861418
H 0.99207379 1.16233558 -0.88226569
H -0.43459905 0.65805058 -0.00861418''')
e2 = mf_scanner('''
C 0.63540095 0.65803739 -0.00861418
H 0.99205538 -0.35077261 -0.00861418
H 0.99207379 1.16253558 -0.88226569
H -0.43459905 0.65805058 -0.00861418''')
self.assertAlmostEqual(g[2, 1], (e2 - e1) / 2e-4 * lib.param.BOHR, 7)
def test_nr_rohf(self):
mf = scf.ROHF(h2o_n)
mf.conv_tol = 1e-14
mf.kernel()
g = grad.ROHF(mf)
self.assertAlmostEqual(lib.finger(g.grad_elec()), 4.1499791106739679,
6)
def test_nr_rohf(self):
mf = scf.ROHF(h2o_n)
mf.conv_tol = 1e-14
mf.kernel()
g = grad.ROHF(mf)
self.assertAlmostEqual(lib.finger(g.grad_elec()), 4.230345200147354, 6)