Merge process for noncollinear systems #42
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This script merges the contributions of different rotated configurations to obtain the full exchange tensor. It can deal with non-collinear systems.
The algorithm is as follows:
Let$J_{ij}$ be the exchange tensor and $R_i$ , $R_j$ the matrices that rotate the local magnetic moments into the $z$ -axis. We obtain $J_{ij}' = R_i J_{ji} R_j^T$ . Then, we set all the $z$ components to zero and recover the exchange tensor with
$\hat{J_{ij}} = R_i^T J_{ij}' R_j$ .
In other to preserve the condition$J_{ij}(\mathbf{d}) = J_{ij}^T(-\mathbf{d})$ , we need to repeat the process with the matrices $R_i$ and $R_j$ interchanged. That is, we calculate $\hat{J_{ij}}' = R_j \hat{J_{ij}} R_i^T$ and then discard all of its $z$ components. Finally, we obtain
$\tilde{J_{ij}} = R_j^T \hat{J_{ij}}' R_i$ .