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QijingZheng avatar QijingZheng commented on July 2, 2024

Please refer to the docstring of the unfold class.

        M is the transformation matrix between supercell and primitive cell: 
         
            M = np.dot(A, np.linalg.inv(a))     
         
        In real space, the basis vectors of Supercell (A) and those of the
        primitive cell (a) satisfy:
         
            A = np.dot(M, a);      a = np.dot(np.linalg.inv(M), A)
         
        Whereas in reciprocal space
         
            b = np.dot(M.T, B);    B = np.dot(np.linalg.inv(M).T, b)    

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chengyangXu avatar chengyangXu commented on July 2, 2024

Thank you for your reply!

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Gargee-123 avatar Gargee-123 commented on July 2, 2024

Dear Prof. Qijing Zheng,

I have calculated the transformation matrix definitions and it matches with your definition that you have mentioned. I have another question,
In those above definitions, A and a matrix is represented as column vectors . Is it correct ?

I mean to say, A = M.a
where,
A =
[Ax Bx Cx,
Ay By Cy,
Az Bz Cz]
and
a =
[ax bx cx,
ay by cy,
az bz cz]

Please let me know whether this is correct.

Best regards
Gargee

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