Scale cell.spin by nkpts in KUHF/KROHF electron-count identity - #3449
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tot_electrons(nkpts) already returns N over the k-mesh, so Nalpha - Nbeta must equal cell.spin * nkpts. Gamma-point UHF/ROHF are unchanged. Co-authored-by: Cursor <cursoragent@cursor.com>
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Related: #3218 |
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Please stop posting those useless info. |
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fixed |
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Fixes #3321.
Identity: when
N = cell.tot_electrons(nkpts),Nalpha - Nbeta = cell.spin * nkpts.tot_electrons(nkpts)already returns the electron count over the Monkhorst–Pack mesh. Thenelecproperty still used unscaledcell.spin(2S per cell). ThenNalpha + Nbetais odd wheneverNis even andspin != 0, so any open-shell k-point calculation withnkpts > 1raisesRuntimeError: Electron number N and spin S are not consistent.get_occalready treats(nalpha, nbeta)as totals across k-points, so the spin must be scaled the same way N is.Gamma-point
pbc/scf/uhf.pyandrohf.pycorrectly usecell.nelectronwith unscaled spin (N_k = 1). Those modules are not this rewrite.Unique change on the three k-point twins (
kuhf.py,krohf.py,kuhf_ksymm.py):Measured on pyscf 2.14.0, hydrogen in a cubic gth-szv/gth-pade cell (
n_paired=5):nelecNalpha,NbetaClosed PR #3355 documented the workaround and did not change the identity. This this change does not rewrite gamma-point UHF/ROHF.