amset.py 文件源码

def remove_indexes(self, rm_idx_list, rearranged_props):
        """
        The k-points with velocity < 1 cm/s (either in valence or conduction band) are taken out as those are
            troublesome later with extreme values (e.g. too high elastic scattering rates)
        :param rm_idx_list ([int]): the kpoint indexes that need to be removed for each property
        :param rearranged_props ([str]): list of properties for which some indexes need to be removed
        :return:
        """
        for i, tp in enumerate(["n", "p"]):
            for ib in range(self.cbm_vbm[tp]["included"]):
                rm_idx_list_ib = list(set(rm_idx_list[tp][ib]))
                rm_idx_list_ib.sort(reverse=True)
                rm_idx_list[tp][ib] = rm_idx_list_ib
                logging.debug("# of {}-type kpoints indexes with low velocity or off-energy: {}".format(tp,len(rm_idx_list_ib)))
            for prop in rearranged_props:
                self.kgrid[tp][prop] = np.array([np.delete(self.kgrid[tp][prop][ib], rm_idx_list[tp][ib], axis=0) \
                                                 for ib in range(self.cbm_vbm[tp]["included"])])