INNER CODE UNIT · Python

e

SMTG-Bham/ThermoParser · tp/cli/cli.py:429

    e = np.sum(occ[cb:])
    h = avg_factor * cb - np.sum(occ[:cb])
    e /= v * 1e-8 ** 3
    h /= v * 1e-8 ** 3
    c = tp.settings.conversions()
    if 'doping' in c:
        e *= c['doping']
        h *= c['doping']
    vbm = np.amax(data['energy'][cb-1])
    cbm = np.amin(data['energy'][cb])
    eg = cbm - vbm

    print('The bandgap is {:.3f} {}, and at {:d} {} 10kbT = {:.3f} {}.'.format(
          eg, data['meta']['units']['energy'],
          int(np.ceil(data['meta']['temperature'])),
          data['meta']['units']['temperature'],
          10 * kb * int(np.ceil(data['meta']['temperature'])),
          data['meta']['units']['energy']))

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