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Define the convention of the transformation matrix properly #38

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zhubonan opened this issue Oct 27, 2023 · 1 comment
Closed

Define the convention of the transformation matrix properly #38

zhubonan opened this issue Oct 27, 2023 · 1 comment

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@zhubonan
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The definition of the transformation matrix should be stated somewhere. It is different for row and column lattice matrices, here we use the column lattice matrix convention so

$$M c = C$$

Where c and C are matrices made of column lattice vectors.

This means for row vector matrices we have:

$$c^TM^T = C^T$$

Note: both ase and pymatgen stores the lattice as row vectors.

@zhubonan
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Notes added in #44 to highlight the difference caused by row and column vectors.

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