def assmearing(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"
"""
if isinstance(obj, cls):
return obj
# obj is a string
obj, tsmear = obj.split(":")
obj.strip()
if obj == "nosmearing":
return cls.nosmearing()
else:
occopt = cls._mode2occopt[obj]
try:
tsmear = float(tsmear)
except ValueError:
tsmear, units = tsmear.split()
tsmear = any2Ha(units)(float(tsmear))
return cls(occopt, tsmear)
def assmearing(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"
"""
if isinstance(obj, cls):
return obj
# obj is a string
obj, tsmear = obj.split(":")
obj.strip()
if obj == "nosmearing":
return cls.nosmearing()
else:
occopt = cls._mode2occopt[obj]
try:
tsmear = float(tsmear)
except ValueError:
tsmear, units = tsmear.split()
tsmear = any2Ha(units)(float(tsmear))
return cls(occopt, tsmear)
def asppmodel(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, units = plasmon_freq.split()
plasmon_freq = any2Ha(units)(float(plasmon_freq))
return cls(mode=mode, plasmon_freq=plasmon_freq)
def asppmodel(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, units = plasmon_freq.split()
plasmon_freq = any2Ha(units)(float(plasmon_freq))
return cls(mode=mode, plasmon_freq=plasmon_freq)