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Change the rotation of SK transform into rotation of e3 group #40

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floatingCatty opened this issue Oct 20, 2023 · 0 comments · Fixed by #61
Closed

Change the rotation of SK transform into rotation of e3 group #40

floatingCatty opened this issue Oct 20, 2023 · 0 comments · Fixed by #61
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Refactor code refactoring

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@floatingCatty
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Describe Current Status and Possible Solution

mainly, the change will be focused on the rotation Hamiltonian part, including:

  1. Change transform module to e3 transform, which can support batchlize transformation matrix construction and rotation. The transformation is performed atomwise, or orbital pairwise. It is left to be determined in the implementation.

  2. Change the Hamiltonian construction from onsite and hopping blocks according to the rotation level (e.p. if it is rotated at atom level, then Hamiltonian should be constructed without the functions to get onsite and hopping blocks, and another situation should be discussed later.)

  3. Try to construct and save the rotation matrix in begins of the training, then we need no further rotational matrix construction, but how to achieve this? (If save it in file, then we need to modify the structure class to consistently read files from disk).

  4. try to write a general e3 matrix construction class, which can also be useful in the following development that supports the fitting of various e3 equivariant quantities.

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