新版本wannier90和wanniertools由于分组问题导致版本不匹配时wannier90_hr.dat的变换脚本，适用于wannier90的v3.1.0和wanniertools的v2.6.1转换脚本，详情见这里和这里。

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import numpy as np
import os


def creat_trans_matrix(dim):
    base = int(dim/2)
    # dim = base*2

    Us = np.zeros([dim, dim])

    for i in range(base):
        Us[2*i, i] = 1
        Us[2*i+1, base+i] = 1

    Us = np.matrix(Us)
    return Us


def load_wannier_hr(path_to_hr_file):

    file_path = os.path.join(
        path_to_hr_file,
        "wannier90_hr.dat"
    )

    with open(file_path, 'r') as f:
        origin_data = f.readlines()
        pass

    num_wann = int(origin_data[1])
    nrpts = int(origin_data[2])
    n = 0
    if nrpts % 15:
        n = int(nrpts/15 + 1)

    head = origin_data[:n+3]
    data = origin_data[n+3:]
    return num_wann, nrpts, head, data


def create_indices_map(dim):
    indices_ori = np.array([i+1 for i in range(dim)])
    Us = creat_trans_matrix(dim)
    indices = np.array(indices_ori * Us.T, dtype=int)[0]
    return dict(zip(indices_ori, indices))


if __name__ == "__main__":

    num_wann, nrpts, head, data = load_wannier_hr('./')
    indices_map = create_indices_map(num_wann)

    with open('new_wannier90_hr.dat.dat', 'w+') as f:
        for i in head:
            f.write(i)
        for i in data:
            line = i.split()
            line[3] = indices_map[int(line[3])]
            line[4] = indices_map[int(line[4])]
            for j in line:
                j = str(j)
                if len(j) == 2 or len(j) == 9:
                    f.write('   '+j)
                else:
                    f.write('    '+j)
            f.write('\n')