def test_electron_shells_start_fail(nelectrons):
with pytest.raises(RuntimeError, match=r'Electrons cover a partial shell'):
lut.electron_shells_start(nelectrons)
with pytest.raises(RuntimeError, match=r'negative number of electrons'):
lut.electron_shells_start(-nelectrons)
with pytest.raises(NotImplementedError, match=r'Too many electrons'):
lut.electron_shells_start(nelectrons + 120)
def test_stored_nelec_start_slow(basis_name):
bs_data = api.get_basis(basis_name)
for el in bs_data['elements'].values():
if not 'ecp_electrons' in el:
continue
ecp_electrons = el['ecp_electrons']
starting_shells = lut.electron_shells_start(ecp_electrons, 8)
# Make sure the number of covered electrons matches
nelec_sum = 0
for am,count in enumerate(starting_shells):
# How many shells of AM are covered by the ECP
covered = count - 1
# Adjust for the principal quantum number where the shells for the AM start
# (ie, p start at 2, d start at 3)
covered -= am
# Number of orbs = 2*am+1. Multiply by 2 to get electrons
nelec_sum += (2*am+1)*2*covered
assert nelec_sum == ecp_electrons
def test_electron_shells_start(nelectrons, expected):
assert expected == lut.electron_shells_start(nelectrons, 3)
expected.extend([5, 6, 7, 8, 9])
assert expected == lut.electron_shells_start(nelectrons, 8)