Feat/issue 7726 dftu pw nspin fixes - #7744
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August 1, 2026 21:03
…r nspin=1 In cal_occ_pw(): - Swap the imaginary signs in the Pauli-to-spin conversion for nspin=4: index[1] (spin down-up): -i*vu_tmp[2] -> +i*vu_tmp[2] index[2] (spin up-down): +i*vu_tmp[2] -> -i*vu_tmp[2] The DFT+U vu array convention requires opposite sign from deeq_nc. - Fix weight_eu for nspin=1: 0.25 -> 1.0 nspin=1 has single occupancy, not the Pauli double-counting factor. Verified with tests/17_DS_DFTU/08 and 09: 08: -6792.33351671617 (ref -6792.33351670950, diff 6.7e-9 eV) 09: -6364.26587638707 (ref -6364.26587639017, diff 3.1e-9 eV)
815_PW_DFTU_S2_Z — nspin=2 DFT+U, matches ref -6792.33351671614 816_PW_DFTU_S4_XY — nspin=4 DFT+U, matches ref -6364.26587638708
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