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Problem
KUHF.nelecandKROHF.nelecraise aRuntimeErrorwith an unhelpful message whenan open-shell k-point calculation is attempted with
cell.spinset to the physicalper-cell spin rather than
cell.spin * nkpts.The current error reads:
This does not explain why there is a mismatch, leaving users confused about the
k-point scaling requirement.
Root cause
KUHF.neleccomputes total electrons asne = cell.tot_electrons(nkpts)— whichscales by
nkpts— but then does:For consistency,
cell.spinmust equal(Nalpha - Nbeta per cell) * nkptswhenusing k-point sampling with
nkpts > 1. Gamma-point (single k-point) calculationsare unaffected since the scaling factor is 1.
Fix
Improve the error message to explicitly state the k-points scaling requirement:
This makes the path to resolution immediately clear.
Closes #3321.