def calculate(self,
atoms=None,
properties=['energy'],
system_changes=all_changes
):
#self.write_input(atoms=atoms, properties=properties, system_changes=system_changes)
electrodes = self.make_electrodes(atoms=atoms)
for electrode in electrodes:
calculator = electrode.get_calculator()
ASESIESTA.calculate(calculator, atoms=electrode, properties=['energy'])
ASESIESTA.calculate(self, atoms=atoms, properties=properties, system_changes=system_changes)
def write_input(self, atoms, properties=None, system_changes=None):
result = ASESIESTA.write_input(self, atoms=atoms, properties=properties, system_changes=system_changes)
if len(atoms.electrodes())>0:
runfile = self.label + '.fdf'
self.writeTS(runfile, atoms)
return result