restriction.py 文件源码

def is_satisfied(self, gcell):
        scale = np.array([[2, 0, 0],
                          [0, 2, 0],
                          [0, 0, 2]])
        super_gcell = gcell.supercell(scale)
        target_cart = super_gcell.get_cartesian(ele=self.target_ele)
        # target_cart is a np array of target element's
        # cartesian coordinates
        mindist = np.min(pdist(target_cart))
        is_ok = mindist > self.target_dist
        # import pdb
        # pdb.set_trace()
        return is_ok