Objective: Automatizing the determination of the transformation to the convenctional unit cell.
Motivation: it is the most struggling point for users.
Context: The ab initio calculation can be performed with any choice of the unit cell, while tables of irreps included in our code are written for a convenctional unit cell choice. Then, the transformation from the ab initio cell to the convenctional cell should be given. In this PR, we make this determination automatic. It is based on spglib routines to calculate refUC, also shiftUC if the space group does not contain inversion (when it contains it, all inversion centers are checked as possible origin points).
The transformation is determined so that the symmetries found by the code match with those listed in tables.
Objective: Automatizing the determination of the transformation to the convenctional unit cell. Motivation: it is the most struggling point for users. Context: The ab initio calculation can be performed with any choice of the unit cell, while tables of irreps included in our code are written for a convenctional unit cell choice. Then, the transformation from the ab initio cell to the convenctional cell should be given. In this PR, we make this determination automatic. It is based on spglib routines to calculate refUC, also shiftUC if the space group does not contain inversion (when it contains it, all inversion centers are checked as possible origin points).
The transformation is determined so that the symmetries found by the code match with those listed in tables.