def test_base(self):
"""Base tests for PhononBands"""
filename = data.ref_file("trf2_5.out_PHBST.nc")
phbands = PhononBands.from_file(filename)
print(phbands)
self.serialize_with_pickle(phbands, protocols=[-1], test_eq=False)
self.assertEqual(phbands.minfreq, 0.0)
#self.assertEqual(phbands.maxfreq, 30)
#dos = phbands.get_dos()
# Test XYZ vib
_, filename = tempfile.mkstemp(text=True)
phbands.create_xyz_vib(iqpt=0, filename=filename, max_supercell=[4,4,4])
# This example shows how to plot the phonon fatbands of AlAs.
# See tutorial/lesson_rf2.html
from abipy.tests import get_reference_file
from abipy.phonons import PhononBands
# Path to the PHBST file produced by anaddb.
filename = get_reference_file("trf2_5.out_PHBST.nc")
# Create the object from file.
phbands = PhononBands.from_file(filename)
# Mapping reduced coordinates -> labels
qlabels = {
(0,0,0): "$\Gamma$",
(0.375, 0.375, 0.75): "K",
(0.5, 0.5, 1.0): "X",
(0.5, 0.5, 0.5): "L",
(0.5, 0.0, 0.5): "X",
(0.5, 0.25, 0.75): "W",
}
# Plot the phonon band structure.
phbands.plot_fatbands(title="AlAs phonon fatbands without LO-TO splitting", qlabels=qlabels)
# This example shows how to plot the phonon band structure of AlAs.
# See tutorial/lesson_rf2.html
# FIXME: LO-TO splitting and phonon displacements instead of eigenvectors.
from abipy.tests import get_reference_file
from abipy.phonons import PhononBands, PHDOS_Reader, PHDOS_File
# Path to the PHBST file produced by anaddb.
phbst_file = get_reference_file("trf2_5.out_PHBST.nc")
# Create the object from file.
phbands = PhononBands.from_file(phbst_file)
# Read the Phonon DOS from the netcd file produced by anaddb (prtdos 2)
phdos_file = get_reference_file("trf2_5.out_PHDOS.nc")
with PHDOS_Reader(phdos_file) as ncdata:
dos = ncdata.read_phdos()
# plot phonon bands and DOS.
phbands.plot_with_dos(dos, title="AlAs Phonon bands and DOS")
