sogen.py 文件源码

def _gen_dup_trinary_alloy(self, sp1, n1, sp2, n2):
        init_numbers = self.init_cell.numbers
        isp1 = sp1.Z
        isp2 = sp2.Z

        sp_ind_origin = [i for i, s in enumerate(init_numbers)]
        for sp1_comb_index in combinations(sp_ind_origin, n1):
            sp_ind_bin = [x for x in sp_ind_origin if x not in sp1_comb_index]
            for sp2_comb_index in combinations(sp_ind_bin, n2):
                numbers = init_numbers.copy()
                for i1, i2 in zip_longest(sp1_comb_index, sp2_comb_index):
                    if i1 is not None:
                        numbers[i1] = isp1
                    if i2 is not None:
                        numbers[i2] = isp2
                yield GeneralCell(self.lattice, self.positions, numbers)
                # pdb.set_trace()