grogupy.physics.fit_exchange_tensor
- grogupy.physics.fit_exchange_tensor(energies: ndarray[Any, dtype[_ScalarType_co]], ref_xcf: list[dict]) tuple[float, ndarray[Any, dtype[_ScalarType_co]], ndarray[Any, dtype[_ScalarType_co]], ndarray[Any, dtype[_ScalarType_co]]][source]
Fits the exchange tensor to the energies.
It uses a fitting method to calculate the exchange tensor from the reference directions and its different representations.
Parameters
- energiesNDArray
Energies upon rotations
- ref_xcflist[dict]
The reference directions containing the orientation and perpendicular directions
Returns
- J_isofloat
Isotropic exchange (Tr[J] / 3)
- J_SNDArray
Symmetric-anisotropy (J_S = J - J_iso * I -> Jxx, Jyy, Jxy, Jxz, Jyz)
- DNDArray
DM elements (Dx, Dy, Dz)
- JNDArray
Complete exchange tensor flattened (Jxx, Jxy, Jxz, Jyx, Jyy, Jyz, Jzx, Jzy, Jzz)