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dyzhengdyzheng
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test: add 14 new PW tests for DeltaSpin coverage
New tests (320-347): - 320/321: DS nsc=1 'read lambda' mode (S2+S4) - 330/331: DS sc_scf_thr=1e-10 (极严, S2+S4) - 332/333: DS sc_scf_thr=0.1 (极松, S2+S4) - 340/341: DFTU+DS sc_scf_thr=1e-10 (极严, S2+S4) - 342/343: DFTU+DS sc_scf_thr=0.1 (极松, S2+S4) - 344/345: DS bfgs+极严 (S2+S4) - 346/347: DFTU+DS bfgs+极松 (S2+S4) All 14/14 PASS. S2 tests run n=1, S4 tests run n=2 MPI. Note: NSCF tests deferred (need 2-step SCF→NSCF pipeline).
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‎tests/integrate/320_PW_DS_S2_ReadLam_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 pw
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ecutwfc 20
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gamma_only 0
7+
8+
noncolin 0
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nspin 2
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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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kpar 1
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21+
# DeltaSpin parameters — nsc=1: 只读 lambda 不迭代优化
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sc_mag_switch 1
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sc_thr 1e-4
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nsc 1
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nsc_min 1
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sc_scf_nmin 2
27+
alpha_trial 0.01
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sccut 3.0
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sc_scf_thr 1e-3
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31+
pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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34+
pw_seed 1

‎tests/integrate/320_PW_DS_S2_ReadLam_Z/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/integrate/320_PW_DS_S2_ReadLam_Z/STRU‎

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ATOMIC_SPECIES
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Fe 1.000 Fe.upf
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4+
NUMERICAL_ORBITAL
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Fe_gga_6au_100Ry_4s2p2d1f.orb
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7+
LATTICE_CONSTANT
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8.190
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10+
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
16+
17+
Fe
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0.0
19+
2
20+
0.00 0.00 0.00 mag 2.0 0.0 0.0
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0.51 0.51 0.51 mag -2.0 0.0 0.0

‎tests/integrate/321_PW_DS_S4_ReadLam_XY/INPUT‎

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INPUT_PARAMETERS
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suffix autotest
3+
calculation scf
4+
basis_type pw
5+
ecutwfc 20
6+
gamma_only 0
7+
8+
noncolin 1
9+
scf_thr 1.0e-6
10+
scf_nmax 50
11+
out_chg 0
12+
smearing_method gaussian
13+
smearing_sigma 0.01
14+
mixing_type broyden
15+
mixing_beta 0.4
16+
ks_solver dav_subspace
17+
symmetry 0
18+
kpar 2
19+
20+
# DeltaSpin parameters — nsc=1: 只读 lambda 不迭代优化
21+
sc_mag_switch 1
22+
sc_thr 1e-4
23+
nsc 1
24+
nsc_min 1
25+
sc_scf_nmin 2
26+
alpha_trial 0.01
27+
sccut 3.0
28+
sc_scf_thr 1e-3
29+
30+
pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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33+
pw_seed 1

‎tests/integrate/321_PW_DS_S4_ReadLam_XY/KPT‎

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K_POINTS
2+
0
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Monkhorst-Pack
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2 2 2 0 0 0

‎tests/integrate/321_PW_DS_S4_ReadLam_XY/STRU‎

Lines changed: 21 additions & 0 deletions
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ATOMIC_SPECIES
2+
Fe 1.000 Fe.upf
3+
4+
NUMERICAL_ORBITAL
5+
Fe_gga_6au_100Ry_4s2p2d1f.orb
6+
7+
LATTICE_CONSTANT
8+
8.190
9+
10+
LATTICE_VECTORS
11+
1.00 0.50 0.50
12+
0.50 1.00 0.50
13+
0.50 0.50 1.00
14+
ATOMIC_POSITIONS
15+
Direct
16+
17+
Fe
18+
0.0
19+
2
20+
0.00 0.00 0.00 mag 2.0 0.0 0.0
21+
0.51 0.51 0.51 mag -2.0 0.0 0.0

‎tests/integrate/330_PW_DS_S2_Thr1e10_Z/INPUT‎

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INPUT_PARAMETERS
2+
suffix autotest
3+
calculation scf
4+
basis_type pw
5+
ecutwfc 20
6+
gamma_only 0
7+
8+
noncolin 0
9+
nspin 2
10+
scf_thr 1.0e-6
11+
scf_nmax 100
12+
out_chg 0
13+
smearing_method gaussian
14+
smearing_sigma 0.01
15+
mixing_type broyden
16+
mixing_beta 0.4
17+
ks_solver dav_subspace
18+
symmetry 0
19+
kpar 1
20+
21+
# DeltaSpin — 极严阈值
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sc_mag_switch 1
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sc_thr 1e-4
24+
nsc 100
25+
nsc_min 2
26+
sc_scf_nmin 2
27+
alpha_trial 0.01
28+
sccut 3.0
29+
sc_scf_thr 1e-10
30+
31+
pseudo_dir ../../PP_ORB
32+
orbital_dir ../../PP_ORB
33+
34+
pw_seed 1

‎tests/integrate/330_PW_DS_S2_Thr1e10_Z/KPT‎

Lines changed: 4 additions & 0 deletions
Original file line numberDiff line numberDiff line change
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K_POINTS
2+
0
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Monkhorst-Pack
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2 2 2 0 0 0

‎tests/integrate/330_PW_DS_S2_Thr1e10_Z/STRU‎

Lines changed: 21 additions & 0 deletions
Original file line numberDiff line numberDiff line change
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ATOMIC_SPECIES
2+
Fe 1.000 Fe.upf
3+
4+
NUMERICAL_ORBITAL
5+
Fe_gga_6au_100Ry_4s2p2d1f.orb
6+
7+
LATTICE_CONSTANT
8+
8.190
9+
10+
LATTICE_VECTORS
11+
1.00 0.50 0.50
12+
0.50 1.00 0.50
13+
0.50 0.50 1.00
14+
ATOMIC_POSITIONS
15+
Direct
16+
17+
Fe
18+
0.0
19+
2
20+
0.00 0.00 0.00 mag 2.0 0.0 0.0
21+
0.51 0.51 0.51 mag -2.0 0.0 0.0

‎tests/integrate/331_PW_DS_S4_Thr1e10_XY/INPUT‎

Lines changed: 33 additions & 0 deletions
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1+
INPUT_PARAMETERS
2+
suffix autotest
3+
calculation scf
4+
basis_type pw
5+
ecutwfc 20
6+
gamma_only 0
7+
8+
noncolin 1
9+
scf_thr 1.0e-6
10+
scf_nmax 100
11+
out_chg 0
12+
smearing_method gaussian
13+
smearing_sigma 0.01
14+
mixing_type broyden
15+
mixing_beta 0.4
16+
ks_solver dav_subspace
17+
symmetry 0
18+
kpar 2
19+
20+
# DeltaSpin — 极严阈值
21+
sc_mag_switch 1
22+
sc_thr 1e-4
23+
nsc 100
24+
nsc_min 2
25+
sc_scf_nmin 2
26+
alpha_trial 0.01
27+
sccut 3.0
28+
sc_scf_thr 1e-10
29+
30+
pseudo_dir ../../PP_ORB
31+
orbital_dir ../../PP_ORB
32+
33+
pw_seed 1

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