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Test: add DeltaSpin integration tests with force/stress (PW + LCAO, nspin=2/4)
Add four fast, reproducible DeltaSpin integration cases to cover the spin-constrained (deltaspin) code paths ahead of the planned SpinConstrain refactor. All cases compute force and stress in addition to total energy. New cases: - tests/01_PW/scf_deltaspin2: PW basis, collinear (nspin=2), Z magnetization constraint, iterative lambda optimization to target. kpar=2, pw_seed=1. - tests/01_PW/scf_deltaspin4: PW basis, noncollinear (nspin=4), Z-only constraint (verifies no unphysical XY components). kpar=2, pw_seed=1. - tests/03_NAO_multik/scf_deltaspin2: LCAO basis, collinear (nspin=2), Z constraint, Gamma k-point. Single MPI process. - tests/03_NAO_multik/scf_deltaspin4: LCAO basis, noncollinear (nspin=4), Z-only constraint, 2x2x2 Monkhorst-Pack. Exercises the LCAO lambda loop. Each case carries INPUT/KPT/STRU/result.ref/README. result.ref records etotref/etotperatomref plus totalforceref/totalstressref (sum-of-absolutes, matching tests/integrate/tools/catch_properties.sh). Cases were each run three times (OMP_NUM_THREADS=1) to confirm bit-identical etot before the reference was written. Registration: - tests/01_PW/CASES_CPU.txt and CASES_GPU.txt: scf_deltaspin2/4 (PW runs on GPU) - tests/03_NAO_multik/CASES_CPU.txt: scf_deltaspin2/4 Note: an LCAO gamma_only=1 DeltaSpin variant was evaluated for tests/02_NAO_Gamma but is excluded because it hits a pre-existing latent bug (SpinConstrain<double>::cal_mi_lcao is an empty stub, so print_Mi reads an empty Mi_ vector and segfaults); that bug is out of scope for this change and should be fixed separately. The LCAO coverage here uses multik instead. Verification: abacus_max_para v3.11.0-beta8 (build_max_para_test, make -j 30); each of the four cases run 3x with bit-identical FINAL_ETOT; force/stress references extracted from the same runs.
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‎tests/01_PW/CASES_CPU.txt‎

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814_PW_LT_triclinic
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815_PW_DFTU_S2_Z
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816_PW_DFTU_S4_XY
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scf_deltaspin2
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scf_deltaspin4

‎tests/01_PW/CASES_GPU.txt‎

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814_PW_LT_triclinic
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815_PW_DFTU_S2_Z
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816_PW_DFTU_S4_XY
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scf_deltaspin2
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scf_deltaspin4

‎tests/01_PW/scf_deltaspin2/INPUT‎

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INPUT_PARAMETERS
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suffix autotest
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calculation scf
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basis_type pw
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ecutwfc 20
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gamma_only 0
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nspin 2
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#nbands 28
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scf_thr 1.0e-6
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scf_nmax 50
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out_chg 0
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smearing_method gaussian
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smearing_sigma 0.01
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mixing_type broyden
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mixing_beta 0.4
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ks_solver dav_subspace
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symmetry 0
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cal_force 1
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cal_stress 1
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# DeltaSpin parameters
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sc_mag_switch 1
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sc_thr 1e-4
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nsc 100
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nsc_min 2
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alpha_trial 0.01
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sccut 3.0
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sc_scf_thr 10
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kpar 2
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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pw_seed 1

‎tests/01_PW/scf_deltaspin2/KPT‎

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K_POINTS
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0
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Monkhorst-Pack
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2 2 2 0 0 0

‎tests/01_PW/scf_deltaspin2/README‎

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Test PW DeltaSpin with collinear spin (nspin=2), Z magnetization constraint, iterative optimization to target. Force and stress computed.

‎tests/01_PW/scf_deltaspin2/STRU‎

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ATOMIC_SPECIES
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Fe 1.000 Fe.upf
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NUMERICAL_ORBITAL
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Fe_gga_6au_100Ry_4s2p2d1f.orb
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LATTICE_CONSTANT
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8.190
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LATTICE_VECTORS
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1.00 0.50 0.50
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0.50 1.00 0.50
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0.50 0.50 1.00
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ATOMIC_POSITIONS
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Direct
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Fe
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0.0
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2
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0.00 0.00 0.00 mag 2.0 sc 1 1 1
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0.51 0.51 0.51 mag -2.0 sc 1 1 1

‎tests/01_PW/scf_deltaspin2/result.ref‎

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etotref -6369.198268154196
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etotperatomref -3184.599134077098
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totalforceref 23.414157
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totalstressref 63452.888627

‎tests/01_PW/scf_deltaspin4/INPUT‎

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INPUT_PARAMETERS
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suffix autotest
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calculation scf
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basis_type pw
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ecutwfc 20
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gamma_only 0
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noncolin 1
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nspin 4
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#nbands 40
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scf_thr 1.0e-6
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scf_nmax 50
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out_chg 0
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smearing_method gaussian
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smearing_sigma 0.01
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mixing_type broyden
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mixing_beta 0.4
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ks_solver dav_subspace
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symmetry 0
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cal_force 1
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cal_stress 1
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# DeltaSpin parameters
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sc_mag_switch 1
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sc_thr 1e-4
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nsc 100
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nsc_min 2
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alpha_trial 0.01
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sccut 3.0
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sc_scf_thr 10
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kpar 2
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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pw_seed 1

‎tests/01_PW/scf_deltaspin4/KPT‎

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K_POINTS
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0
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Monkhorst-Pack
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2 2 2 0 0 0

‎tests/01_PW/scf_deltaspin4/README‎

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Test PW DeltaSpin with noncollinear spin (nspin=4), Z-only constraint to verify no unphysical XY components. Force and stress computed.

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