Test: separate from #7304 for test cases only - #7382
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Add the 17_DS_DFTU test suite for DeltaSpin and DFT+U functionality: - 47 test cases covering LCAO/PW basis, collinear/noncollinear spin, DFT+U, DeltaSpin, and their combinations - Comment out tests in tests/CMakeLists.txt and tests/17_DS_DFTU/CMakeLists.txt to prevent CI failure until DeltaSpin code is merged into develop - Add single-line README to each test directory (printed during Autotest.sh) - Rewrite CASES_CPU.txt with clear English comments explaining disabled tests
dyzheng
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Sep 16, 2026
The result.ref of these five PW DeltaSpin cases predates the DeltaSpin PW rework (they were last written in deepmodeling#7382) and no longer matched the code: 12/18 were off by 2.6/4.6 eV, while 19/21/41 differed only at the 1e-4-1e-7 eV level. Regenerate all five with the current code so the 17_DS_DFTU suite passes again. 12_PW_DS_S2_Z now agrees with the dedicated 01_PW/scf_deltaspin2 reference (-6369.19826815 eV), confirming the new value is the intended one.
mohanchen
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Sep 18, 2026
* Fix(deltaspin): propagate current_spin through LCAO operator chain HamiltLCAO::updateHk() sets current_spin on the root operator via set_current_spin(isk[ik]), but the value was never forwarded to child operators. DeltaSpin did not toggle its own current_spin, so it always saw current_spin == 0 for nspin=2 and applied the same +lambda_z coefficient to both spin channels instead of +lambda_z/-lambda_z. The constraint therefore acted as a spin-independent potential and produced wrong magnetic moments and total energies. Propagate current_spin to the next operator in OperatorLCAO::init() before processing the current node, so every node in the chain shares the spin state set by the k-point loop. Regenerate tests/03_NAO_multik/scf_deltaspin2/result.ref, whose previous values encoded the buggy result. * Fix(pw): correct nspin=2 DeltaSpin occupation output and per-atom labels cal_occupations() read the becp layout with the npol=2 stride (ib*2*nkb) and ignored the spin channel for nspin=2 (npol=1), so the projected atomic magnetization printed by print_orb_chg() was wrong for nspin=2. Index by the psi npol and store the spin-up/down occupancy in the up-up/down-down Pauli blocks so that Charge = occ[0]+occ[3] and Mag(z) = occ[0]-occ[3] print correctly; nspin=1 keeps a zero magnetization; nspin=4 keeps the interleaved spinor layout. Also build per-atom labels (Fe1, Fe2, ...) for the Total Magnetism / Magnetic force tables in print_orb_chg(), print_Mi() and print_Mag_Force(), instead of passing the per-type label vector (size ntype) to tables with nat rows. get_iat() is made const so the label helpers can read it from a const SpinConstrain reference. * Test: refresh stale DeltaSpin PW reference values The result.ref of these five PW DeltaSpin cases predates the DeltaSpin PW rework (they were last written in #7382) and no longer matched the code: 12/18 were off by 2.6/4.6 eV, while 19/21/41 differed only at the 1e-4-1e-7 eV level. Regenerate all five with the current code so the 17_DS_DFTU suite passes again. 12_PW_DS_S2_Z now agrees with the dedicated 01_PW/scf_deltaspin2 reference (-6369.19826815 eV), confirming the new value is the intended one. * Refactor(pw): pass nspin explicitly to cal_occupations The governance checker blocks PRs that increase GlobalV/GlobalC/PARAM usage. cal_occupations() read PARAM.inp.nspin twice; pass it as an explicit argument from ctrl_scf_pw() (which already holds the parsed Input_para) instead. Also keep the print_orb_chg() header line using the existing atom_label variable so the GlobalV::ofs_running line stays untouched. --------- Co-authored-by: dyzheng <zhengdy@bjaisi.com>
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