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SMTG-Bham / easyunfold

Band structure unfolding made easy!
https://smtg-bham.github.io/easyunfold/
MIT License
42 stars 11 forks source link

Define the convention of the transformation matrix properly #38

Closed zhubonan closed 8 months ago

zhubonan commented 10 months ago

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 commented 8 months ago

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