Exemple #1
0
def _mo_without_core(gw, mo):
    moidx = get_frozen_mask(gw)
    mo = (mo[0][:, moidx[0]], mo[1][:, moidx[1]])
    return np.asarray(mo)
Exemple #2
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def _mo_energy_without_core(gw, mo_energy):
    moidx = get_frozen_mask(gw)
    mo_energy = (mo_energy[0][moidx[0]], mo_energy[1][moidx[1]])
    return np.asarray(mo_energy)