def __init__(self,
system,
method=DEFAULT,
):
inputs = []
if isinstance(system, Crystal):
self.__sub = None
elif isinstance(system, Surface):
self.__sub = ValenceBandEdge(system=system.crystal(), method=method)
inputs.append(self.__sub)
elif hasattr(system, 'surface'):
self.__sub = ValenceBandEdge(system=system.surface(), method=method)
inputs.append(self.__sub)
else:
raise Exception
self.__reference = ReferenceEnergy(system=system, method=method)
self.__b = BandStructure(system=system, method=method)
inputs.extend([self.__reference, self.__b])
API.Analysis.__init__(
self,
system=system,
method=method,
inputs=inputs,
)
class ValenceBandEdge(API.Analysis):
def __init__(self,
system,
method=DEFAULT,
):
inputs = []
if isinstance(system, Crystal):
self.__sub = None
elif isinstance(system, Surface):
self.__sub = ValenceBandEdge(system=system.crystal(), method=method)
inputs.append(self.__sub)
elif hasattr(system, 'surface'):
self.__sub = ValenceBandEdge(system=system.surface(), method=method)
inputs.append(self.__sub)
else:
raise Exception
self.__reference = ReferenceEnergy(system=system, method=method)
self.__b = BandStructure(system=system, method=method)
inputs.extend([self.__reference, self.__b])
API.Analysis.__init__(
self,
system=system,
method=method,
inputs=inputs,
)
def read(self):
if not self.isDone():
return None
if isinstance(self.system(), Crystal):
valence = self.__b.read()
reference = self.__reference.read()
valence -= reference[0]
elif isinstance(self.system(), Surface):
valence, reference = self.__sub.read()
reference = self.__reference.read()
valence += reference[1]
valence -= reference[0]
print valence + reference[0]
else:
valence, reference = self.__sub.read()
reference = self.__reference.read()
return valence, reference
