def metric(self, variables):
""" Convert the stress-tensor to a single metric that should be minimized """
out = io_siesta.outSileSiesta(self.out)
if _siesta_out_accept(out):
metric = self.stress_op(out.read_stress())
_log.debug(f"metric.stress [{self.out}] success {metric}")
else:
metric = self.failure
_log.warning(f"metric.stress [{self.out}] fail {metric}")
return metric
def metric(self, variables):
""" Read the energy from the out file in `path` """
out = io_siesta.outSileSiesta(self.out)
if _siesta_out_accept(out):
metric = self.failure(self.energy(out.read_energy()), False)
_log.debug(f"metric.energy [{self.out}] success {metric}")
else:
metric = self.failure(0., True)
_log.warning(f"metric.energy [{self.out}] fail {metric}")
return metric
def _siesta_out_accept(out):
if not isinstance(out, io_siesta.outSileSiesta):
out = io_siesta.outSileSiesta(self.out)
accept = out.completed()
if accept:
with out:
# We do accept
# KBproj: WARNING: Cut off radius for the KB projector too big
# We do not accept:
# KBproj: WARNING: KB projector does not decay to zero
accept = not out.step_to("KB projector does not decay to zero")[0]
return accept