コード例 #1
0
def ase_dynmat(args):
    from gpaw import GPAW
    from ase.phonons import Phonons
    from ase.dft.kpoints import BandPath

    calc = GPAW(args.GPW)
    phonon = Phonons(calc.get_atoms(), name=args.name, delta=args.displacement)
    phonon.read(acoustic=args.acoustic, symmetrize=args.symmetrize, method=args.method)
    return phonon.compute_dynamical_matrix([0, 0, 0], phonon.D_N)