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Test: separate from deepmodeling#7304 for test cases only (deepmodeling#7382)
* feat(tests): add tests/17_DS_DFTU test suite for DFT+U with deep potential spin constraints * feat(tests): add tests/17_DS_DFTU with CI-disabled configs and READMEs 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
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‎tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/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 lcao
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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 genelpa
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symmetry 0
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB

‎tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/KPT‎

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K_POINTS
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0
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Gamma
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1 1 1 0 0 0

‎tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/README‎

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Test LCAO collinear spin (nspin=2) SCF convergence with Z magnetization, baseline for LCAO magnetic calculations

‎tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/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
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0.51 0.51 0.51 mag -2.0

‎tests/17_DS_DFTU/01_LCAO_SPIN_S2_Z/result.ref‎

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etotref -6787.961875326573
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etotperatomref -3393.9809376640
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totaltimeref 3.93

‎tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/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 lcao
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ecutwfc 20
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gamma_only 0
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noncolin 1
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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 genelpa
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symmetry 0
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB

‎tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/KPT‎

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K_POINTS
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0
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Gamma
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1 1 1 0 0 0

‎tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/README‎

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Test LCAO noncollinear spin (nspin=4) SCF convergence with XYZ magnetization

‎tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/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 magmom 1.155 1.155 1.155
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0.51 0.51 0.51 magmom -1.155 -1.155 -1.155

‎tests/17_DS_DFTU/02_LCAO_SPIN_S4_XYZ/result.ref‎

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etotref -6787.961880425138
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etotperatomref -3393.9809384824
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totaltimeref 8.90

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