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)