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Allow State.degenerate_decouple #802

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zerothi opened this issue Jun 28, 2024 · 0 comments
Open

Allow State.degenerate_decouple #802

zerothi opened this issue Jun 28, 2024 · 0 comments

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@zerothi
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zerothi commented Jun 28, 2024

Describe the feature

Up till now the decoupling algorithm was only present in the derivative method.

But, it does not belong there.

Instead one should dis-entangle the states through some kind of inner-product matrix with an operator.

The procedure could be something like this:

es = H.eigenstate(...)
# closewithin 1e-5 eV
degenerate = es.degenerate(1e-5)

for deg in degenerate:
    der_xyz = es.sub(deg).derivative(matrix=True)
    der = der_xyz[0] * 0.5 + der_xyz[1] * 0.5
    es.state[deg] = eigh(der)[1].T @ es.state[deg]
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