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 get_pao_block(self):
"""
Returns the PAO block correspondent to the orbitals stored in this class.
"""
pao_manager = PaoManager()
pao_manager.set_from_ion(self)
return pao_manager.get_pao_block()
def get_pao_modifier(self):
"""
Get the PaoModifiers, that makes available methods for the modification of
a PAO block.
"""
pao_manager = PaoManager()
pao_manager.set_from_ion(self)
return pao_manager
def test_set_from_ion(generate_ion_data):
pao_man = PaoManager()
ion = generate_ion_data('Si')
pao_man.set_from_ion(ion)
assert pao_man.name == "Si"
assert pao_man._gen_dict is not None
assert pao_man._pol_dict == {3: {1: {1: 4.0531999999999995, 2: 3.1566}}}
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_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}}}
with pytest.raises(ValueError):
pao_man.add_polarization(3, 1)
pao_man.add_polarization(3, 0)
assert pao_man._pol_dict == {3: {0: {1: 4.05, 2: 0.0}}}
assert pao_man.pao_size() == "SZDP"
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"
def test_reset_radius():
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.reset_radius("Bohr", 0.0, 3, 1, 2)
pao_man.reset_radius("Bohr", 0.0, 3, 0, 1)
assert pao_man._gen_dict == {3: {0: {1: 0.0}}}
assert pao_man._pol_dict == {3: {0: {1: 0.0}}}
def test_change_all_radius():
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}}}
pao_man.change_all_radius(2)
assert pao_man._gen_dict == {3: {0: {1: 4.131}}}
assert pao_man._pol_dict == {3: {0: {1: 4.131}}}
def test_validator_and_get_pao_block():
pao_man = PaoManager()
with pytest.raises(RuntimeError):
pao_man.get_pao_block()
pao_man.name = "Si"
with pytest.raises(RuntimeError):
pao_man.get_pao_block()
pao_man._gen_dict = {3: {0: {1: 4.05}}}
with pytest.raises(RuntimeError):
pao_man.get_pao_block()
pao_man._pol_dict = {}
assert pao_man.get_pao_block() == "Si 1\n n=3 0 1 \n 7.6533504667600045"
pao_man._gen_dict = {}
with pytest.raises(RuntimeError):
pao_man.get_pao_block()
def test_remove_orbital():
pao_man = PaoManager()
pao_man.name = "Si"
pao_man._gen_dict = {3: {0: {1: 4.05, 2: 0.0}}}
pao_man._pol_dict = {3: {0: {1: 4.05}}}
with pytest.raises(ValueError):
pao_man.remove_orbital(3, 1, 1)
with pytest.raises(ValueError):
pao_man.remove_orbital(3, 0, 1)
pao_man.remove_orbital(3, 0, 2)
assert pao_man._gen_dict == {3: {0: {1: 4.05}}}
assert pao_man._pol_dict == {3: {0: {1: 4.05}}}
assert pao_man.pao_size() == "SZP"
pao_man.remove_orbital(3, 0, 1)
assert pao_man._gen_dict == {}
assert pao_man._pol_dict == {}