def readData(self, item, **kwargs):
if isinstance(item, Charges):
return extractHirshfeldCharge(self.siestaOutFile())
elif isinstance(item, BandStructure):
filename = join(item.runDirectory(), 'siesta.bands')
return readValenceBandEdge(filename)
elif isinstance(item, PDOS):
filename = join(item.runDirectory(), 'siesta.PDOS')
return readPDOS(filename=filename, **kwargs)
elif isinstance(item, FermiLevel):
filename = join(item.runDirectory(), 'siesta.EIG')
return getFermiEnergy(filename)
elif isinstance(item, TotalEnergy):
filename = self.siestaOutFile()
return readTotalEnergy(filename=filename)
raise ValueError
def totalEnergy(cls, path, filename='siesta.out'):
filename = join(path, filename)
return readTotalEnergy(filename)