def test_make_atom(self):
basis = 'sto-3g'
largest_atom = 30
for n_electrons in range(1, largest_atom):
atom_name = periodic_table[n_electrons]
atom = make_atom(atom_name, basis)
expected_spin = periodic_polarization[n_electrons] / 2.
expected_multiplicity = int(2 * expected_spin + 1)
self.assertAlmostEqual(expected_multiplicity, atom.multiplicity)
def test_get_up_down_electrons(self):
largest_atom = 10
# Test first row
correct_alpha = [0, 1, 1, 2, 2, 3, 4, 5, 5, 5, 5]
correct_beta = [0, 0, 1, 1, 2, 2, 2, 2, 3, 4, 5]
for n_electrons in range(1, largest_atom + 1):
# Make molecule.
basis = 'sto-3g'
atom_name = periodic_table[n_electrons]
molecule = make_atom(atom_name, basis)
# Test.
self.assertAlmostEqual(molecule.get_n_alpha_electrons(),
correct_alpha[n_electrons])
self.assertAlmostEqual(molecule.get_n_beta_electrons(),
correct_beta[n_electrons])
def test_get_up_down_electrons(self):
largest_atom = 20
for n_electrons in range(1, largest_atom):
# Make molecule.
basis = 'sto-3g'
atom_name = periodic_table[n_electrons]
molecule = make_atom(atom_name, basis)
# Get expected alpha and beta.
spin = periodic_polarization[n_electrons] / 2.
multiplicity = int(2 * spin + 1)
expected_alpha = n_electrons / 2 + (multiplicity - 1)
expected_beta = n_electrons / 2 - (multiplicity - 1)
# Test.
self.assertAlmostEqual(molecule.get_n_alpha_electrons(),
expected_alpha)
self.assertAlmostEqual(molecule.get_n_beta_electrons(),
expected_beta)