Add extrapolation level calcualtion

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I use the method of [Phys. Rev. Materials 7, 043801 (2023)]. It can be used with this package to perform active learning automatically.

[psn417]

I've tested it on different systems, and it works well. Here is the result of CsPbI3:

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to do:

1. use unified memory to store asi matrix and asi matrix pointer array
2. free the memory of asi matrix (use std::unique_ptr?)