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can I get the derivative on the density matrix? #165

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wesley-stone opened this issue Jun 20, 2022 · 1 comment

wesley-stone commented Jun 20, 2022

I understand that there is auto-differentiation in the implementation. Can I get the derivative of the xc over the density matrix?

Contributor

susilehtola commented Dec 15, 2023

XCFun computes derivatives with respect to densities. Use the chain rule to get the derivative with respect to the density matrix..

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