File: test_bandpath_kpts_axis.py

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python-ase 3.21.1-2
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def test_bandpath_kpts_axis():
    # See https://gitlab.com/ase/ase/issues/502
    from ase import Atoms


    a = 3.16
    atoms = Atoms(cell=[a, a, 12, 90, 90, 120], pbc=True)
    G = [0, 0, 0]
    K = [1 / 3., 1 / 3., 0]
    K_ = [-1 / 3., -1 / 3., 0]
    path = [K, G, K_]
    nspecial_points = len(path)

    for npoints in [10, 11]:
        bandpath = atoms.cell.bandpath(path, npoints=npoints)
        kpts, x, X = bandpath.get_linear_kpoint_axis()
        assert len(kpts) == npoints
        assert len(x) == nspecial_points
        assert len(X) == nspecial_points