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[local state-averaging] LASSCF Hessian #78

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MatthewRHermes opened this issue Mar 25, 2024 · 0 comments
Open

[local state-averaging] LASSCF Hessian #78

MatthewRHermes opened this issue Mar 25, 2024 · 0 comments
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enhancement New feature or request

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@MatthewRHermes
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The whole LASSCF Hessian needs to be generalized in order to work correctly with local state-averaging. This involves changing the dimensionality of some arrays (and therefore some loops), implementing correct handling of local weights, and implementing the correct preconditioner for i <-> j rotations within a given local state-average manifold.

@MatthewRHermes MatthewRHermes added the enhancement New feature or request label Mar 25, 2024
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