def anaget_phmodes_at_qpoint(self, qpoint=None, asr=2, chneut=1, dipdip=1,
workdir=None, manager=None, verbose=0):
"""
Execute anaddb to compute phonon modes at the given q-point.
Args:
qpoint: Reduced coordinates of the qpoint where phonon modes are computed.
asr, chneut, dipdp: Anaddb input variable. See official documentation.
workdir: Working directory. If None, a temporary directory is created.
manager: :class:`TaskManager` object. If None, the object is initialized from the configuration file
verbose: verbosity level. Set it to a value > 0 to get more information
Return:
:class:`PhononBands` object.
"""
if qpoint is None:
qpoint = self.qpoints[0]
if len(self.qpoints) != 1:
raise ValueError("%s contains %s qpoints and the choice is ambiguous.\n"
"Please specify the qpoint." % (self, len(self.qpoints)))
# Check if qpoint is in the DDB.
try:
self.qindex(qpoint)
except:
raise ValueError("input qpoint %s not in ddb.qpoints:%s\n" % (qpoint, self.qpoints))
inp = AnaddbInput.modes_at_qpoint(self.structure, qpoint, asr=asr, chneut=chneut, dipdip=dipdip)
task = AnaddbTask.temp_shell_task(inp, ddb_node=self.filepath, workdir=workdir, manager=manager)
if verbose:
print("ANADDB INPUT:\n", inp)
print("workdir:", task.workdir)
# Run the task here
task.start_and_wait(autoparal=False)
report = task.get_event_report()
if not report.run_completed:
raise self.AnaddbError(task=task, report=report)
with task.open_phbst() as ncfile:
return ncfile.phbands
def anaget_phmodes_at_qpoint(self,
qpoint=None,
asr=2,
chneut=1,
dipdip=1,
workdir=None,
manager=None,
verbose=0,
lo_to_splitting=False,
directions=None,
anaddb_kwargs=None):
"""
Execute anaddb to compute phonon modes at the given q-point.
Args:
qpoint: Reduced coordinates of the qpoint where phonon modes are computed.
asr, chneut, dipdp: Anaddb input variable. See official documentation.
workdir: Working directory. If None, a temporary directory is created.
manager: :class:`TaskManager` object. If None, the object is initialized from the configuration file
verbose: verbosity level. Set it to a value > 0 to get more information
lo_to_splitting: if True the LO-TO splitting will be calculated if qpoint==Gamma and the non_anal_directions
non_anal_phfreqs attributes will be added to the returned object
directions: list of 3D directions along which the LO-TO splitting will be calculated. If None the three
cartesian direction will be used
anaddb_kwargs: additional kwargs for anaddb
Return:
:class:`PhononBands` object.
"""
if qpoint is None:
qpoint = self.qpoints[0]
if len(self.qpoints) != 1:
raise ValueError(
"%s contains %s qpoints and the choice is ambiguous.\n"
"Please specify the qpoint." % (self, len(self.qpoints)))
# Check if qpoint is in the DDB.
try:
self.qindex(qpoint)
except:
raise ValueError("input qpoint %s not in ddb.qpoints:%s\n" %
(qpoint, self.qpoints))
inp = AnaddbInput.modes_at_qpoint(self.structure,
qpoint,
asr=asr,
chneut=chneut,
dipdip=dipdip,
lo_to_splitting=lo_to_splitting,
directions=directions,
anaddb_kwargs=anaddb_kwargs)
task = AnaddbTask.temp_shell_task(inp,
ddb_node=self.filepath,
workdir=workdir,
manager=manager)
if verbose:
print("ANADDB INPUT:\n", inp)
print("workdir:", task.workdir)
# Run the task here
task.start_and_wait(autoparal=False)
report = task.get_event_report()
if not report.run_completed:
raise self.AnaddbError(task=task, report=report)
with task.open_phbst() as ncfile:
if lo_to_splitting and np.allclose(qpoint, [0, 0, 0]):
ncfile.phbands.read_non_anal_from_file(
os.path.join(task.workdir, "anaddb.nc"))
return ncfile.phbands