def test_giao_vs_nmr(self):
mol = gto.Mole()
mol.verbose = 7
mol.output = '/dev/null'
mol.atom = '''h , 0. 0. 0.917
f , 0. 0. 0.
'''
mol.basis = 'dzp'
mol.build()
mf = scf.RHF(mol).run()
m = rhf.NSR(mf).kernel()
im, mass_center = rhf.inertia_tensor(mol)
unit_ppm = nist.ALPHA**2 * 1e6
unit = rhf._atom_gyro_list(mol) * nist.ALPHA**2
m_nuc = rhf.nuc(mol, [0, 1])
atm_id = 0
atom_coords = mol.atom_coords()
m1 = nmr.RHF(mf).kernel()[atm_id] / unit_ppm
m2 = nmr.RHF(mf).dia(gauge_orig=atom_coords[atm_id])[atm_id]
m3 = rhf._safe_solve(im, m1 - m2) * 2 * unit[atm_id]
m_ref = (m3 + m_nuc[atm_id]) * rhf.AU2KHZ
self.assertAlmostEqual(abs(m[atm_id] - m_ref).max(), 0, 9)
atm_id = 1
atom_coords = mol.atom_coords()
m1 = nmr.RHF(mf).kernel()[atm_id] / unit_ppm
m2 = nmr.RHF(mf).dia(gauge_orig=atom_coords[atm_id])[atm_id]
m3 = rhf._safe_solve(im, m1 - m2) * 2 * unit[atm_id]
m_ref = (m3 + m_nuc[atm_id]) * rhf.AU2KHZ
self.assertAlmostEqual(abs(m[atm_id] - m_ref).max(), 0, 9)
def test_nr_giao_cpscf(self):
m = nmr.RHF(nrhf)
m.cphf = True
m.gauge_orig = None
msc = m.shielding()
self.assertAlmostEqual(finger(msc), 1358.9826064972372, 5)
def test_nr_giao_ucpscf(self):
m = nmr.RHF(nrhf)
m.cphf = False
m.gauge_orig = None
msc = m.shielding()
self.assertAlmostEqual(finger(msc), 1488.0948832784416, 5)
def test_nr_common_gauge_cpscf(self):
m = nmr.RHF(nrhf)
m.cphf = True
m.gauge_orig = (1, 1, 1)
msc = m.shielding()
self.assertAlmostEqual(finger(msc), 1562.3859473764551, 5)
def test_nr_common_gauge_ucpscf(self):
m = nmr.RHF(nrhf)
m.cphf = False
m.gauge_orig = (1, 1, 1)
msc = m.shielding()
self.assertAlmostEqual(finger(msc), 1636.7413165636394, 5)