def calc_phbands_and_dos(self, ngqpt=None, ndivsm=20, nqsmall=10, asr=2, chneut=1, dipdip=1, dos_method="tetra",
workdir=None, manager=None, verbose=0, plot=True, ret_task=False):
"""
Execute anaddb to compute the phonon band structure and the phonon DOS
Args:
ngqpt: Number of divisions for the q-mesh in the DDB file. Auto-detected if None (default)
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
"""
if ngqpt is None: ngqpt = self.guessed_ngqpt
inp = AnaddbInput.phbands_and_dos(
self.structure, ngqpt=ngqpt, ndivsm=ndivsm, nqsmall=nqsmall,
q1shft=(0,0,0), qptbounds=None, asr=asr, chneut=chneut, dipdip=dipdip, dos_method=dos_method)
if manager is None: manager = TaskManager.from_user_config()
if workdir is None: workdir = tempfile.mkdtemp()
if verbose:
print("workdir:", workdir)
print("ANADDB INPUT:\n", inp)
task = AnaddbTask(inp, self.filepath, workdir=workdir, manager=manager.to_shell_manager(mpi_procs=1))
if ret_task:
return task
# Run the task here.
task.start_and_wait(autoparal=False)
report = task.get_event_report()
if not report.run_completed:
raise TaskException(task=task, report=report)
with task.open_phbst() as phbst_ncfile, task.open_phdos() as phdos_ncfile:
phbands, phdos = phbst_ncfile.phbands, phdos_ncfile.phdos
if plot:
phbands.plot_with_phdos(phdos, title="Phonon bands and DOS of %s" % self.structure.formula)
return phbands, phdos
