def strategy_with_ecut(self, ecut):
"""Return a Strategy instance with given cutoff energy ecut."""
# Define the system: one atom in a box of lenghts acell.
boxed_atom = AbiStructure.boxed_atom(self.pseudo, acell=self.acell)
# Gamma-only sampling.
gamma_only = KSampling.gamma_only()
# Setup electrons.
electrons = Electrons(spin_mode=self.spin_mode, smearing=self.smearing)
# Don't write WFK files.
extra_abivars = {
"ecut" : ecut,
"prtwf": 0,
"toldfe": self.toldfe,
}
strategy = ScfStrategy(boxed_atom, self.pseudo, gamma_only,
spin_mode=self.spin_mode, smearing=self.smearing,
charge=0.0, scf_algorithm=None,
use_symmetries=True, **extra_abivars)
return strategy
def add_task_with_ecut(self, ecut):
"""Register a new task with cutoff energy ecut."""
# One atom in a box of lenghts acell.
inp = abilab.AbinitInput(structure=Structure.boxed_atom(self.pseudo, acell=self.acell),
pseudos=self.pseudo)
# Gamma-only sampling.
inp.add_abiobjects(self.spin_mode, self.smearing, KSampling.gamma_only())
inp.set_vars(
ecut=ecut,
toldfe=self.toldfe,
prtwf=1,
)
self.ecuts.append(ecut)
self.register_scf_task(inp)
