retrieve_band_structure.py 文件源码

def retrieve_bs(coeff_file, bs, ibands, cbm):
    # sp=bs.bands.keys()[0]
    engre, nwave, nsym, nstv, vec, vec2, out_vec2, br_dir = get_energy_args(coeff_file, ibands)

    #you can use a for loop along a certain list of k-points.
    for i, iband in enumerate(ibands):
        en = []
        sym_line_kpoints = [k.frac_coords for k in bs.kpoints]
        for kpt in sym_line_kpoints:
            e, v, m = get_energy(kpt, engre[i], nwave, nsym, nstv, vec, vec2=vec2, out_vec2=out_vec2, br_dir=br_dir, cbm=cbm)
            en.append(e*13.605)

        # plot(np.array(bs.bands[sp])[iband-1,:].T-bs.efermi) # from MP
        # plot(np.array(bs.bands[sp])[iband-2,:].T-bs.efermi) # from MP
        # plot(np.array(bs.bands[sp])[iband-3,:].T-bs.efermi) # from MP
        plot(en, color='b') # interpolated by BoltzTraP
    show()