class ReferenceEnergy(API.Analysis):
def __init__(self,
system,
method,
):
self.__dos = PDOS(system=system, method=method)
self.__fermi = FermiLevel(system=system, method=method)
API.Analysis.__init__(
self,
system=system,
method=method,
inputs=[self.__dos, self.__fermi],
)
def read(self):
if not self.isDone():
return None
all_ref_indices = [self.system().atoms().tag('Reference').indices()]
if isinstance(self.system(), Surface):
all_ref_indices.append(self.system().atoms().tag('ReferenceBulk').indices())
zeros = []
for ref_indices in all_ref_indices:
values, energies = self.__dos.read(target_indices=ref_indices)
E_F = self.__fermi.read()
values = values.sum(axis=1)
below_fermi = energies < E_F
energies = energies[below_fermi]
values = values[below_fermi]
zero = (energies*values).sum()/values.sum()
zeros.append(zero)
return zeros
def __init__(self,
system,
method,
):
self.__dos = PDOS(system=system, method=method)
self.__fermi = FermiLevel(system=system, method=method)
API.Analysis.__init__(
self,
system=system,
method=method,
inputs=[self.__dos, self.__fermi],
)