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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 11 months ago

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