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()