def as_smearing(cls, obj):
"""
Constructs an instance of `Smearing` from obj. Accepts obj in the form:
* Smearing instance
* "name:tsmear" e.g. "gaussian:0.004" (Hartree units)
* "name:tsmear units" e.g. "gaussian:0.1 eV"
* None --> no smearing
"""
if obj is None:
return Smearing.nosmearing()
if isinstance(obj, cls):
return obj
# obj is a string
if obj == "nosmearing":
return cls.nosmearing()
else:
obj, tsmear = obj.split(":")
obj.strip()
occopt = cls._mode2occopt[obj]
try:
tsmear = float(tsmear)
except ValueError:
tsmear, unit = tsmear.split()
tsmear = units.Energy(float(tsmear), unit).to("Ha")
return cls(occopt, tsmear)
def read_energy_terms(self, unit="eV"):
"""
Return a dictionary with the different contributions to the total electronic energy.
"""
convert = lambda e: units.Energy(e, unit="Ha").to(unit)
d = {k: convert(self.read_value(k)) for k in EnergyTerms.ALL_KEYS}
return EnergyTerms(**d)
def read_energy_terms(self, unit="eV"):
"""
Return a dictionary with the different contributions to the total electronic energy.
"""
convert = lambda e: units.Energy(e, unit="Ha").to(unit)
d = OrderedDict()
for k in EnergyTerms.ALL_KEYS:
if k == "e_nonlocalpsp" and k not in self.rootgrp.variables:
# Renamed in 8.9
d[k] = convert(self.read_value("e_nlpsp_vfock"))
else:
d[k] = convert(self.read_value(k))
return EnergyTerms(**d)
def as_ppmodel(cls, obj):
"""
Constructs an instance of PPModel from obj.
Accepts obj in the form:
* PPmodel instance
* string. e.g "godby:12.3 eV", "linden".
"""
if isinstance(obj, cls):
return obj
# obj is a string
if ":" not in obj:
mode, plasmon_freq = obj, None
else:
# Extract mode and plasmon_freq
mode, plasmon_freq = obj.split(":")
try:
plasmon_freq = float(plasmon_freq)
except ValueError:
plasmon_freq, unit = plasmon_freq.split()
plasmon_freq = units.Energy(float(plasmon_freq), unit).to("Ha")
return cls(mode=mode, plasmon_freq=plasmon_freq)
def energy(self):
"""Total energy in eV."""
return units.Energy(self.reader.read_value("etotal"), "Ha").to("eV")
def pawecutdg(self):
"""Cutoff energy in Hartree for the PAW double grid (Abinit input variable)"""
return units.Energy(self.reader.read_value("pawecutdg"), "Ha")
def ecut(self):
"""Cutoff energy in Hartree (Abinit input variable)"""
return units.Energy(self.reader.read_value("ecut"), "Ha")
