Update thresholds
The functional thresholds need to be readjusted for numerical stability. I've rewritten xc-threshold
to run more thorough checks; now everything is run simultaneously. The patch is in the fix_work branch, !316 (merged) .
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there is a number of functionals that hang; the list is in !320 (closed). @hyllios -
the thresholds should be re-determined with 4th derivative code compiled in
Based on my preliminary data up to 2nd derivatives
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the threshold needs to be decreased for 372 functionals -
we should also look at decreasing the threshold for 156 functionals
Edited by Susi Lehtola