Phonon Utilities

class aimstools.phonons.utilities.PhononDOS(atoms: ase.atoms.Atoms = None, frequencies: numpy.ndarray = None, contributions: numpy.ndarray = None, unit: str = None)

Bases: object

Container class for phonon DOS spectrum and associated data.

Variables:

• atoms (ase.atoms.Atoms) – ASE atoms object.
• frequencies (ndarray) – (nqpoints, nbands) array with frequencies.
• label_coords (list) – List of k-point label coordinates on the plotting axis.
• qpoint_labels (list) – List of k-point labels.
• jumps (list) – List of jumps from unconnected Brillouin zone sections on the plotting axis.
• unit (str) – Energy unit.

atoms

contributions

frequencies

unit

class aimstools.phonons.utilities.PhononDOSPlot(main: bool = True, dos: aimstools.phonons.utilities.PhononDOS = None, **kwargs)

Bases: object

Context to draw Phonon DOS plot. Handles labelling, shifting and broadening.

draw()

set_dos_tick_locator()

set_dos_window()

set_xy_axes_labels()

class aimstools.phonons.utilities.PhononPlot(main=True, **kwargs)

Bases: object

Context to draw phonon plot.

draw()

set_data_from_spectrum()

set_qpoint_labels()

set_x_limits()

set_xy_axes_labels()

class aimstools.phonons.utilities.PhononSpectrum(atoms: ase.atoms.Atoms = None, qpoints: numpy.ndarray = None, qpoint_axis: numpy.ndarray = None, frequencies: numpy.ndarray = None, label_coords: list = None, qpoint_labels: list = None, jumps: list = None, unit: str = None, bandpath: str = None)

Bases: object

Container class for eigenvalue spectrum and associated data.

Variables:

• atoms (ase.atoms.Atoms) – ASE atoms object.
• qpoints (ndarray) – (nqpoints, 3) array with k-points.
• qpoint_axis (ndarray) – (nqpoints, 1) linear plotting axis.
• frequencies (ndarray) – (nqpoints, nbands) array with frequencies.
• label_coords (list) – List of k-point label coordinates on the plotting axis.
• qpoint_labels (list) – List of k-point labels.
• jumps (list) – List of jumps from unconnected Brillouin zone sections on the plotting axis.
• unit (str) – Energy unit.

atoms

bandpath

frequencies

jumps

label_coords

qpoint_axis

qpoint_labels

qpoints

unit