def test_nucmod(self): gto.filatov_nuc_mod(80) self.assertEqual(gto.mole._parse_nuc_mod(1), gto.NUC_GAUSS) self.assertEqual(gto.mole._parse_nuc_mod('Gaussian'), gto.NUC_GAUSS) mol1 = gto.Mole() mol1.atom = mol0.atom mol1.nucmod = 'G' mol1.verbose = 5 mol1.nucprop = {'H': {'mass': 3}} mol1.output = '/dev/null' mol1.build(False, False) mol1.set_nuc_mod(0, 2) self.assertTrue(mol1._atm[1,gto.NUC_MOD_OF] == gto.NUC_GAUSS) self.assertAlmostEqual(mol1._env[mol1._atm[0,gto.PTR_ZETA]], 2, 9) self.assertAlmostEqual(mol1._env[mol1._atm[1,gto.PTR_ZETA]], 586314366.54656982, 4) mol1.set_nuc_mod(1, 0) self.assertTrue(mol1._atm[1,gto.NUC_MOD_OF] == gto.NUC_POINT) mol1.nucmod = None mol1.build(False, False) self.assertTrue(mol1._atm[1,gto.NUC_MOD_OF] == gto.NUC_POINT) mol1.nucmod = {'H': gto.filatov_nuc_mod} mol1.build(False, False) self.assertTrue(mol1._atm[0,gto.NUC_MOD_OF] == gto.NUC_GAUSS) self.assertTrue(mol1._atm[1,gto.NUC_MOD_OF] == gto.NUC_POINT) self.assertTrue(mol1._atm[2,gto.NUC_MOD_OF] == gto.NUC_GAUSS)
def test_nucmod(self): gto.filatov_nuc_mod(80) self.assertEqual(gto.mole._parse_nuc_mod(1), gto.NUC_GAUSS) self.assertEqual(gto.mole._parse_nuc_mod('Gaussian'), gto.NUC_GAUSS) mol1 = gto.Mole() mol1.atom = mol0.atom mol1.nucmod = 'G' mol1.verbose = 5 mol1.nucprop = {'H': {'mass': 3}} mol1.output = '/dev/null' mol1.build(False, False) mol1.set_nuc_mod(0, 2) self.assertTrue(mol1._atm[1, gto.NUC_MOD_OF] == gto.NUC_GAUSS) self.assertAlmostEqual(mol1._env[mol1._atm[0, gto.PTR_ZETA]], 2, 9) self.assertAlmostEqual(mol1._env[mol1._atm[1, gto.PTR_ZETA]], 586314366.54656982, 4) mol1.set_nuc_mod(1, 0) self.assertTrue(mol1._atm[1, gto.NUC_MOD_OF] == gto.NUC_POINT) mol1.nucmod = None mol1.build(False, False) self.assertTrue(mol1._atm[1, gto.NUC_MOD_OF] == gto.NUC_POINT) mol1.nucmod = {'H': gto.filatov_nuc_mod} mol1.build(False, False) self.assertTrue(mol1._atm[0, gto.NUC_MOD_OF] == gto.NUC_GAUSS) self.assertTrue(mol1._atm[1, gto.NUC_MOD_OF] == gto.NUC_POINT) self.assertTrue(mol1._atm[2, gto.NUC_MOD_OF] == gto.NUC_GAUSS)
def test_nucmod(self): gto.filatov_nuc_mod(80) self.assertEqual(gto.mole._parse_nuc_mod(1), gto.NUC_GAUSS) self.assertEqual(gto.mole._parse_nuc_mod('Gaussian'), gto.NUC_GAUSS) mol1 = gto.Mole() mol1.atom = mol0.atom mol1.nucmod = 'G' mol1.verbose = 5 mol1.output = '/dev/null' mol1.build(False, False) mol1.set_nuc_mod(1, 2) self.assertTrue(mol1._atm[1, gto.NUC_MOD_OF] == gto.NUC_GAUSS) mol1.set_nuc_mod(1, 0) self.assertTrue(mol1._atm[1, gto.NUC_MOD_OF] == gto.NUC_POINT)