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pCCDS Overlap Derivatives #42

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carlosevmoura opened this issue Apr 19, 2024 · 1 comment
Open

pCCDS Overlap Derivatives #42

carlosevmoura opened this issue Apr 19, 2024 · 1 comment

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@carlosevmoura
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To proceed with implementing FanPT capabilities in PyCI, we need to calculate the derivatives of the overlap matrices.
This feature is already implemented for AP1roG, but is not currently available in the code for pCCD+S.
@msricher
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Yes, we had some difficulties with this. It's not high priority right now. Jacobian functions for the open-shell FanCI ansatze are very difficult. Is it possible to use a numerical approximation for now?

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@carlosevmoura @msricher