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dftlibs / xcfun

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
https://dftlibs.org/xcfun/
Mozilla Public License 2.0
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can I get the derivative on the density matrix? #165

Open wesley-stone opened 2 years ago

wesley-stone commented 2 years ago

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

susilehtola commented 9 months ago

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