Add transformation matrix to the case of aP lattice #111
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Compute transformation matrix of the niggli reduction based on the original and "from-reciprocal-niggli-reduced" cells.
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Hello,
I noticed that the full transformation matrix was not computed for the aP lattice due to the need of the transformation matrix (I called it
M1) of the first step, that describes the Niggli reduction of the reciprocal cell of theconv_lattice.The proposed change computes
M1from original and transformed cells.Please note that I have deduced the formulas from your source code. Therefore, they have to be checked with the notations of the transformation that you are using.
Best,
Andrey