Add core density to XC kernel #1014
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Agree this should be there and it's probably enough to make it work, would be good to add a test for this. |
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That fixes the previously failing new test case in #1013 indeed! I'll add an extra test case here for the kernel NLCC directly, without ForwardDiff. |
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Sounds good. Closing this here, #1013 can take over. |
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The core density is currently missing in the kernel computation.
This is me looking at this for 5 minutes and doing no testing whatsoever.
Does this help @niklasschmitz for #1013 ?