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can I get the derivative on the density matrix?

Open wesley-stone opened this issue 3 years ago • 1 comments

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

wesley-stone avatar Jun 20 '22 11:06 wesley-stone

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

susilehtola avatar Dec 15 '23 20:12 susilehtola