GradDFT icon indicating copy to clipboard operation
GradDFT copied to clipboard

Published 20 hours ago • verified publisher icon XanaduAI

Integration with Jax-XC

Open PabloAMC opened this issue 1 year ago • 2 comments

Jax-XC allows to convert LibXC functionals to JAX. It would be cool to allow integration with our library, I think.

PabloAMC avatar Sep 18 '23 18:09 PabloAMC

I contacted the developers to see the best way to expose the energy densities. Let's wait and see...

jackbaker1001 avatar Dec 07 '23 17:12 jackbaker1001

Ok so this should in principle we quite straight-forward. Great find @PabloAMC. I'll make an attempt at this shortly.

jackbaker1001 avatar Dec 07 '23 19:12 jackbaker1001