def test_pao_size(generate_ion_data):
pao_man = PaoManager()
ion = generate_ion_data('Si')
pao_man.set_from_ion(ion)
assert pao_man.pao_size() == "DZDP"
def test_remove_polarization():
pao_man = PaoManager()
pao_man.name = "Si"
pao_man._gen_dict = {3: {0: {1: 4.05}}}
pao_man._pol_dict = {3: {0: {1: 4.05, 2: 0.0}}}
with pytest.raises(ValueError):
pao_man.remove_polarization(3, 1)
pao_man.remove_polarization(3, 0)
assert pao_man._pol_dict == {3: {0: {1: 4.05}}}
assert pao_man.pao_size() == "SZP"
pao_man.remove_polarization(3, 0)
assert pao_man._pol_dict == {}
assert pao_man.pao_size() == "SZ"
def pao_size(self):
"""
Returns a string sumarazing the size of the basis in this class. Following the siesta convencion
(SZ, DZ, DZP ...)
Please note that the string is composed checking the maximum Z registred by orbitals, for both the polarized
and unpolarixed orbitals. This means that the algorithm is not able to actually detect if the orbitals
here are generated by a "PAO.BasisSize" in siesta or it is a manual PAO block. Take this method carefully.
"""
pao_manager = PaoManager()
pao_manager.set_from_ion(self)
return pao_manager.pao_size()
def test_add_orbital():
pao_man = PaoManager()
pao_man.name = "Si"
pao_man._gen_dict = {3: {0: {1: 4.05}}}
pao_man._pol_dict = {3: {0: {1: 4.05}}}
with pytest.raises(ValueError):
pao_man.add_orbital("Bohr", 0.0, 3, 1, 2)
pao_man.add_orbital("Bohr", 0.0, 3, 0, 2)
assert pao_man._gen_dict == {3: {0: {1: 4.05, 2: 0.0}}}
assert pao_man.pao_size() == "DZP"