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Tests: Add GPU tests for out_wfc_pw & out_wfc_r #5989

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Merged
merged 8 commits into from
Mar 14, 2025
Merged

Tests: Add GPU tests for out_wfc_pw & out_wfc_r #5989

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167f691
Add GPU tests for outWfcPW & outWfcR
Cstandardlib Mar 10, 2025
662f42f
Update jd
Cstandardlib Mar 10, 2025
b703b0b
Merge branch 'develop' into tests/out-wfc
Cstandardlib Mar 10, 2025
8192fe5
Update integrate TEST CASES for new GPU tests
Cstandardlib Mar 10, 2025
20d29bf
Update correct result.ref for test 107_PW_outWfcPw_GPU
Cstandardlib Mar 11, 2025
d5ea9e7
Remove 107_PW_outWfcR_GPU from CASES GPU temporarily to wait for refa…
Cstandardlib Mar 11, 2025
8aee777
Merge branch 'develop' into tests/out-wfc
Cstandardlib Mar 11, 2025
5f75213
Merge branch 'develop' into tests/out-wfc
Cstandardlib Mar 14, 2025
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22 changes: 22 additions & 0 deletions tests/integrate/107_PW_outWfcPw_GPU/INPUT
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INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
calculation scf

nbands 6
symmetry 1
pseudo_dir ../../PP_ORB

device gpu

#Parameters (2.Iteration)
ecutwfc 20
scf_thr 1e-9
scf_nmax 100

#Parameters (3.Basis)
basis_type pw

out_wfc_pw 1

pw_seed 1
4 changes: 4 additions & 0 deletions tests/integrate/107_PW_outWfcPw_GPU/KPT
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K_POINTS
0
Gamma
2 2 2 0 0 0
19 changes: 19 additions & 0 deletions tests/integrate/107_PW_outWfcPw_GPU/STRU
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ATOMIC_SPECIES
Si 14 Si_ONCV_PBE-1.0.upf upf201

LATTICE_CONSTANT
10.2 // add lattice constant

LATTICE_VECTORS
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct

Si // Element type
0.0 // magnetism
2
0.00 0.00 0.00 1 1 1
0.25 0.25 0.25 1 1 1
1 change: 1 addition & 0 deletions tests/integrate/107_PW_outWfcPw_GPU/jd
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GPU version / test the output of wfc_pw, and verify the maximum absolute coefficient
12 changes: 12 additions & 0 deletions tests/integrate/107_PW_outWfcPw_GPU/result.ref
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etotref -211.8032873347885
etotperatomref -105.9016436674
Max_wfc_1 0.9527
Max_wfc_2 0.3675
Max_wfc_3 0.3351
Max_wfc_4 0.3825
Max_wfc_5 0.4409
Max_wfc_6 0.4752
pointgroupref T_d
spacegroupref O_h
nksibzref 3
totaltimeref 3.06
22 changes: 22 additions & 0 deletions tests/integrate/107_PW_outWfcR_GPU/INPUT
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INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
calculation scf

nbands 6
symmetry 1
pseudo_dir ../../PP_ORB

device gpu

#Parameters (2.Iteration)
ecutwfc 20
scf_thr 1e-9
scf_nmax 100

#Parameters (3.Basis)
basis_type pw

out_wfc_r 1

pw_seed 1
4 changes: 4 additions & 0 deletions tests/integrate/107_PW_outWfcR_GPU/KPT
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K_POINTS
0
Gamma
2 2 2 0 0 0
19 changes: 19 additions & 0 deletions tests/integrate/107_PW_outWfcR_GPU/STRU
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ATOMIC_SPECIES
Si 14 Si_ONCV_PBE-1.0.upf upf201

LATTICE_CONSTANT
10.2 // add lattice constant

LATTICE_VECTORS
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Direct

Si // Element type
0.0 // magnetism
2
0.00 0.00 0.00 1 1 1
0.25 0.25 0.25 1 1 1
1 change: 1 addition & 0 deletions tests/integrate/107_PW_outWfcR_GPU/jd
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GPU version / test the output of wfc_r, and compare the variance
12 changes: 12 additions & 0 deletions tests/integrate/107_PW_outWfcR_GPU/result.ref
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etotref -197.1405644417868
etotperatomref -98.5702822209
variance_wfc_r_0_0 0.31340
variance_wfc_r_0_1 1.71055
variance_wfc_r_0_2 2.39603
variance_wfc_r_0_3 1.66607
variance_wfc_r_0_4 1.05190
variance_wfc_r_0_5 1.29386
pointgroupref T_d
spacegroupref O_h
nksibzref 1
totaltimeref 0.31
1 change: 1 addition & 0 deletions tests/integrate/CASES_GPU.txt
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102_PW_CG_GPU
102_PW_DA_davidson_GPU
102_PW_BPCG_GPU
107_PW_outWfcPw_GPU
187_PW_SDFT_ALL_GPU
187_PW_SDFT_MALL_GPU
187_PW_SDFT_MALL_BPCG_GPU
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