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Modify CI/CD reference
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‎tests/01_PW/086_PW_get_wf/INPUT‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -18,6 +18,6 @@ scf_nmax 100
1818
basis_type pw
1919

2020
out_wfc_norm 1 3*0
21-
out_wfc_re_im 0 1 2*0
21+
out_wfc_re_im 1 3*0
2222

2323
pw_seed 1

‎tests/01_PW/086_PW_get_wf/README‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1 +1 @@
1-
test the output of out_wfc_norm and out_wfc_re_im
1+
Test `out_wfc_norm` and `out_wfc_re_im` with the nondegenerate first band.

‎tests/01_PW/086_PW_get_wf/result.ref‎

Lines changed: 30 additions & 30 deletions
Original file line numberDiff line numberDiff line change
@@ -1,36 +1,36 @@
11
etotref -197.1406124279197
22
etotperatomref -98.5703062140
33
wfi1s1k1.cube 22.08506772
4-
wfi2s1k1_wfc_fp_components 1
5-
wfi2s1k1_wfc_fp_nx 30
6-
wfi2s1k1_wfc_fp_ny 30
7-
wfi2s1k1_wfc_fp_nz 30
8-
wfi2s1k1_wfc_fp_voxel 9.826000000000e-03
9-
wfi2s1k1_wfc_fp_rms 8.682498877844e-02
10-
wfi2s1k1_wfc_fp_power_0 6.312310600710e-01
11-
wfi2s1k1_wfc_fp_power_1 5.642395043802e-01
12-
wfi2s1k1_wfc_fp_power_2 2.883770866236e-01
13-
wfi2s1k1_wfc_fp_power_3 9.034909112952e-01
14-
wfi2s1k1_wfc_fp_power_4 2.168568400509e+00
15-
wfi2s1k1_wfc_fp_power_5 2.064751677927e+00
16-
wfi2s1k1_wfc_fp_power_6 1.287477022570e+00
17-
wfi2s1k1_wfc_fp_power_7 2.808057748723e-01
18-
wfi2s1k1_wfc_fp_cross_0_re -5.933775559669e-01
19-
wfi2s1k1_wfc_fp_cross_0_im -6.378539455578e-02
20-
wfi2s1k1_wfc_fp_cross_1_re -2.834471273549e-01
21-
wfi2s1k1_wfc_fp_cross_1_im 2.870043038447e-01
22-
wfi2s1k1_wfc_fp_cross_2_re 4.039015330569e-01
23-
wfi2s1k1_wfc_fp_cross_2_im -3.121051559723e-01
24-
wfi2s1k1_wfc_fp_cross_3_re -1.395311680359e+00
25-
wfi2s1k1_wfc_fp_cross_3_im -1.112975967226e-01
26-
wfi2s1k1_wfc_fp_cross_4_re -1.893313633685e+00
27-
wfi2s1k1_wfc_fp_cross_4_im 9.449437698373e-01
28-
wfi2s1k1_wfc_fp_cross_5_re 1.575283497330e+00
29-
wfi2s1k1_wfc_fp_cross_5_im -4.204785912302e-01
30-
wfi2s1k1_wfc_fp_cross_6_re 5.169585788580e-01
31-
wfi2s1k1_wfc_fp_cross_6_im -3.070583180734e-01
32-
wfi2s1k1_wfc_fp_cross_7_re -3.428960115942e-01
33-
wfi2s1k1_wfc_fp_cross_7_im 2.442860048784e-01
4+
wfi1s1k1_wfc_fp_components 1
5+
wfi1s1k1_wfc_fp_nx 30
6+
wfi1s1k1_wfc_fp_ny 30
7+
wfi1s1k1_wfc_fp_nz 30
8+
wfi1s1k1_wfc_fp_voxel 9.826000000000e-03
9+
wfi1s1k1_wfc_fp_rms 8.682498877844e-02
10+
wfi1s1k1_wfc_fp_power_0 4.862723210811e-01
11+
wfi1s1k1_wfc_fp_power_1 3.692234187308e-01
12+
wfi1s1k1_wfc_fp_power_2 9.149814627242e-01
13+
wfi1s1k1_wfc_fp_power_3 1.855500021326e-01
14+
wfi1s1k1_wfc_fp_power_4 9.877998067367e-02
15+
wfi1s1k1_wfc_fp_power_5 1.684602645445e+00
16+
wfi1s1k1_wfc_fp_power_6 2.661345668253e+00
17+
wfi1s1k1_wfc_fp_power_7 2.085195698243e-01
18+
wfi1s1k1_wfc_fp_cross_0_re -4.225603956740e-01
19+
wfi1s1k1_wfc_fp_cross_0_im 3.139810235665e-02
20+
wfi1s1k1_wfc_fp_cross_1_re -4.837558034152e-01
21+
wfi1s1k1_wfc_fp_cross_1_im -3.222001030485e-01
22+
wfi1s1k1_wfc_fp_cross_2_re -3.447334705779e-01
23+
wfi1s1k1_wfc_fp_cross_2_im 2.256848391521e-01
24+
wfi1s1k1_wfc_fp_cross_3_re 1.638891990120e-02
25+
wfi1s1k1_wfc_fp_cross_3_im -1.343876070519e-01
26+
wfi1s1k1_wfc_fp_cross_4_re -3.607389513824e-01
27+
wfi1s1k1_wfc_fp_cross_4_im -1.904532113547e-01
28+
wfi1s1k1_wfc_fp_cross_5_re -1.663844914021e+00
29+
wfi1s1k1_wfc_fp_cross_5_im -1.309553380075e+00
30+
wfi1s1k1_wfc_fp_cross_6_re -7.182870633772e-01
31+
wfi1s1k1_wfc_fp_cross_6_im -1.975002493235e-01
32+
wfi1s1k1_wfc_fp_cross_7_re 3.169996514777e-01
33+
wfi1s1k1_wfc_fp_cross_7_im 3.014160201981e-02
3434
pointgroupref T_d
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spacegroupref O_h
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nksibzref 1

‎tests/01_PW/090_PW_out_pchg_wfc_spinor/INPUT‎

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -6,14 +6,15 @@ basis_type pw
66
calculation scf
77
noncolin 1
88
nspin 4
9+
lspinorb 1
910
symmetry 0
1011

1112
# plane wave and scf
1213
ecutwfc 20
1314
ecutrho 160
1415
pw_seed 1
1516
scf_thr 1.0e-7
16-
scf_nmax 50
17+
scf_nmax 1
1718
out_chg 0
1819
out_pchg 1
1920
if_separate_k 1
@@ -31,6 +32,7 @@ mixing_ndim 10
3132

3233
# diagonalizaiton
3334
ks_solver dav_subspace
35+
pw_diag_thr 1.0e-12
3436
diago_smooth_ethr true
3537
pw_diag_ndim 2
3638

‎tests/01_PW/090_PW_out_pchg_wfc_spinor/README‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1 +1 @@
1-
Test nspin=4 real-space partial-charge, wavefunction-modulus, and spinor real/imaginary output.
1+
Test CPU nspin=4 real-space partial-charge and spinor-wavefunction output from a one-step SOC operator probe.

‎tests/01_PW/090_PW_out_pchg_wfc_spinor/STRU‎

Lines changed: 3 additions & 3 deletions
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@@ -1,5 +1,5 @@
11
ATOMIC_SPECIES
2-
Fe 1.000 Fe_ONCV_PBE-1.0.upf
2+
Fe 1.000 Fe.upf
33

44
NUMERICAL_ORBITAL
55
Fe_gga_9au_100Ry_4s2p2d1f.orb
@@ -17,5 +17,5 @@ Direct
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Fe
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1.0
1919
2
20-
0.00 0.00 0.00 1 1 1 angle1 90 angle2 0
21-
0.51 0.52 0.53 1 1 1 angle1 90 angle2 0
20+
0.00 0.00 0.00 1 1 1 mag 1.0 1.0 1.0
21+
0.51 0.52 0.53 1 1 1 mag 1.0 1.0 1.0

‎tests/01_PW/090_PW_out_pchg_wfc_spinor/result.ref‎

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@@ -1,74 +1,74 @@
1-
etotref -6178.4038605173955148
2-
etotperatomref -3089.2019302587
1+
etotref -6448.107384046055
2+
etotperatomref -3224.0536920230
33
pchgi1s1k1.cube 1
44
pchgi1s1k2.cube 1
5-
pchgi1s2k1.cube 0.5168302244
6-
pchgi1s2k2.cube 0.5331322958
7-
pchgi1s3k1.cube -0.6950305576
8-
pchgi1s3k2.cube -0.7117100862
9-
pchgi1s4k1.cube -0.4998188012
10-
pchgi1s4k2.cube -0.4574257569
11-
wfi1s1k1.cube 5.234313498
12-
wfi1s1k2.cube 5.261026739
5+
pchgi1s2k1.cube 0.5773502772
6+
pchgi1s2k2.cube 0.577350264
7+
pchgi1s3k1.cube 0.5773502629
8+
pchgi1s3k2.cube 0.5773502607
9+
pchgi1s4k1.cube 0.5773502668
10+
pchgi1s4k2.cube 0.5773502817
11+
wfi1s1k1.cube 5.895913845
12+
wfi1s1k2.cube 5.83429784
1313
wfi1k1_spinor_wfc_fp_components 2
1414
wfi1k1_spinor_wfc_fp_nx 25
1515
wfi1k1_spinor_wfc_fp_ny 25
1616
wfi1k1_spinor_wfc_fp_nz 25
1717
wfi1k1_spinor_wfc_fp_voxel 1.382400000000e-02
1818
wfi1k1_spinor_wfc_fp_rms 4.811252243247e-02
19-
wfi1k1_spinor_wfc_fp_power_0 6.888899610252e-01
20-
wfi1k1_spinor_wfc_fp_power_1 2.868043140082e+00
21-
wfi1k1_spinor_wfc_fp_power_2 7.614089722745e-01
22-
wfi1k1_spinor_wfc_fp_power_3 3.908551874308e-01
23-
wfi1k1_spinor_wfc_fp_power_4 1.460682123603e-02
24-
wfi1k1_spinor_wfc_fp_power_5 2.197204420393e+00
25-
wfi1k1_spinor_wfc_fp_power_6 2.655805193425e+00
26-
wfi1k1_spinor_wfc_fp_power_7 8.532479332464e-01
27-
wfi1k1_spinor_wfc_fp_cross_0_re 4.199208893570e-01
28-
wfi1k1_spinor_wfc_fp_cross_0_im -1.341429302525e+00
29-
wfi1k1_spinor_wfc_fp_cross_1_re -1.301925848615e+00
30-
wfi1k1_spinor_wfc_fp_cross_1_im 6.991014693436e-01
31-
wfi1k1_spinor_wfc_fp_cross_2_re -2.755159002115e-01
32-
wfi1k1_spinor_wfc_fp_cross_2_im 4.708414120492e-01
33-
wfi1k1_spinor_wfc_fp_cross_3_re 4.959713541587e-02
34-
wfi1k1_spinor_wfc_fp_cross_3_im 5.700242109346e-02
35-
wfi1k1_spinor_wfc_fp_cross_4_re 1.785930362100e-01
36-
wfi1k1_spinor_wfc_fp_cross_4_im -1.409608473950e-02
37-
wfi1k1_spinor_wfc_fp_cross_5_re 2.352259053282e+00
38-
wfi1k1_spinor_wfc_fp_cross_5_im -5.497492673477e-01
39-
wfi1k1_spinor_wfc_fp_cross_6_re -6.948107006044e-02
40-
wfi1k1_spinor_wfc_fp_cross_6_im -1.503739562989e+00
41-
wfi1k1_spinor_wfc_fp_cross_7_re -5.710282969556e-01
42-
wfi1k1_spinor_wfc_fp_cross_7_im -5.115863754586e-01
19+
wfi1k1_spinor_wfc_fp_power_0 4.823186182982e-01
20+
wfi1k1_spinor_wfc_fp_power_1 4.919438297146e+00
21+
wfi1k1_spinor_wfc_fp_power_2 2.829710784858e-01
22+
wfi1k1_spinor_wfc_fp_power_3 2.081068044479e+00
23+
wfi1k1_spinor_wfc_fp_power_4 5.477005767972e-02
24+
wfi1k1_spinor_wfc_fp_power_5 3.369275024525e-01
25+
wfi1k1_spinor_wfc_fp_power_6 2.190307287975e+00
26+
wfi1k1_spinor_wfc_fp_power_7 2.697692375202e-01
27+
wfi1k1_spinor_wfc_fp_cross_0_re -6.212963591714e-01
28+
wfi1k1_spinor_wfc_fp_cross_0_im -1.409513219648e+00
29+
wfi1k1_spinor_wfc_fp_cross_1_re -1.148921954787e+00
30+
wfi1k1_spinor_wfc_fp_cross_1_im -2.683972844432e-01
31+
wfi1k1_spinor_wfc_fp_cross_2_re -2.872580266008e-02
32+
wfi1k1_spinor_wfc_fp_cross_2_im 7.668486794734e-01
33+
wfi1k1_spinor_wfc_fp_cross_3_re 1.354870440135e-01
34+
wfi1k1_spinor_wfc_fp_cross_3_im 3.092304605566e-01
35+
wfi1k1_spinor_wfc_fp_cross_4_re 8.113881396438e-02
36+
wfi1k1_spinor_wfc_fp_cross_4_im 1.089496746744e-01
37+
wfi1k1_spinor_wfc_fp_cross_5_re 3.556879566582e-01
38+
wfi1k1_spinor_wfc_fp_cross_5_im -7.819596163673e-01
39+
wfi1k1_spinor_wfc_fp_cross_6_re 3.413052048490e-01
40+
wfi1k1_spinor_wfc_fp_cross_6_im -6.887585093159e-01
41+
wfi1k1_spinor_wfc_fp_cross_7_re -3.430393018621e-01
42+
wfi1k1_spinor_wfc_fp_cross_7_im -1.115292037007e-01
4343
wfi1k2_spinor_wfc_fp_components 2
4444
wfi1k2_spinor_wfc_fp_nx 25
4545
wfi1k2_spinor_wfc_fp_ny 25
4646
wfi1k2_spinor_wfc_fp_nz 25
4747
wfi1k2_spinor_wfc_fp_voxel 1.382400000000e-02
4848
wfi1k2_spinor_wfc_fp_rms 4.811252243247e-02
49-
wfi1k2_spinor_wfc_fp_power_0 5.376298733341e-01
50-
wfi1k2_spinor_wfc_fp_power_1 1.928434954906e+00
51-
wfi1k2_spinor_wfc_fp_power_2 1.993594197666e-01
52-
wfi1k2_spinor_wfc_fp_power_3 1.383628883347e+00
53-
wfi1k2_spinor_wfc_fp_power_4 2.292058777785e-01
54-
wfi1k2_spinor_wfc_fp_power_5 3.631326710251e+00
55-
wfi1k2_spinor_wfc_fp_power_6 5.086167293985e+00
56-
wfi1k2_spinor_wfc_fp_power_7 9.313868732930e-01
57-
wfi1k2_spinor_wfc_fp_cross_0_re 2.324570421079e-01
58-
wfi1k2_spinor_wfc_fp_cross_0_im -9.913364535381e-01
59-
wfi1k2_spinor_wfc_fp_cross_1_re 2.995772641736e-01
60-
wfi1k2_spinor_wfc_fp_cross_1_im 5.428675128039e-01
61-
wfi1k2_spinor_wfc_fp_cross_2_re -2.133948399312e-01
62-
wfi1k2_spinor_wfc_fp_cross_2_im -4.798980033788e-01
63-
wfi1k2_spinor_wfc_fp_cross_3_re 5.137640447892e-01
64-
wfi1k2_spinor_wfc_fp_cross_3_im 2.306130503874e-01
65-
wfi1k2_spinor_wfc_fp_cross_4_re 9.104427731602e-01
66-
wfi1k2_spinor_wfc_fp_cross_4_im 5.844127756959e-02
67-
wfi1k2_spinor_wfc_fp_cross_5_re 3.956988449653e+00
68-
wfi1k2_spinor_wfc_fp_cross_5_im -1.676835578333e+00
69-
wfi1k2_spinor_wfc_fp_cross_6_re -1.675717391237e+00
70-
wfi1k2_spinor_wfc_fp_cross_6_im -1.388942287388e+00
71-
wfi1k2_spinor_wfc_fp_cross_7_re -6.003834427026e-02
72-
wfi1k2_spinor_wfc_fp_cross_7_im -7.050792891092e-01
49+
wfi1k2_spinor_wfc_fp_power_0 1.148625840151e-01
50+
wfi1k2_spinor_wfc_fp_power_1 2.461537634946e+00
51+
wfi1k2_spinor_wfc_fp_power_2 1.590561801657e-02
52+
wfi1k2_spinor_wfc_fp_power_3 2.853259391276e+00
53+
wfi1k2_spinor_wfc_fp_power_4 8.924986887110e-01
54+
wfi1k2_spinor_wfc_fp_power_5 6.668603941489e-01
55+
wfi1k2_spinor_wfc_fp_power_6 3.954039012731e+00
56+
wfi1k2_spinor_wfc_fp_power_7 2.795818339018e-01
57+
wfi1k2_spinor_wfc_fp_cross_0_re 5.016579770209e-01
58+
wfi1k2_spinor_wfc_fp_cross_0_im -1.762891020220e-01
59+
wfi1k2_spinor_wfc_fp_cross_1_re 1.800957424658e-01
60+
wfi1k2_spinor_wfc_fp_cross_1_im -8.196219189708e-02
61+
wfi1k2_spinor_wfc_fp_cross_2_re 1.216731361730e-01
62+
wfi1k2_spinor_wfc_fp_cross_2_im -1.748670978591e-01
63+
wfi1k2_spinor_wfc_fp_cross_3_re 5.848582964961e-01
64+
wfi1k2_spinor_wfc_fp_cross_3_im 1.484746119135e+00
65+
wfi1k2_spinor_wfc_fp_cross_4_re 4.603614834245e-01
66+
wfi1k2_spinor_wfc_fp_cross_4_im 6.190632697151e-01
67+
wfi1k2_spinor_wfc_fp_cross_5_re 1.124163447259e+00
68+
wfi1k2_spinor_wfc_fp_cross_5_im -1.171771546999e+00
69+
wfi1k2_spinor_wfc_fp_cross_6_re -1.028088990439e+00
70+
wfi1k2_spinor_wfc_fp_cross_6_im -2.202510073458e-01
71+
wfi1k2_spinor_wfc_fp_cross_7_re -1.757685975816e-01
72+
wfi1k2_spinor_wfc_fp_cross_7_im -3.491263367086e-02
7373
pw_spinor_cube_identity 0
74-
totaltimeref 1.84
74+
totaltimeref 0.82

‎tests/11_PW_GPU/scf_out_wf_spinor/INPUT‎

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -8,6 +8,7 @@ device gpu
88
kpar 2
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noncolin 1
1010
nspin 4
11+
lspinorb 1
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symmetry 0
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cal_force 1
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cal_stress 1
@@ -16,7 +17,7 @@ ecutwfc 20
1617
ecutrho 160
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pw_seed 1
1819
scf_thr 1.0e-7
19-
scf_nmax 50
20+
scf_nmax 1
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out_chg 0
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out_pchg 1
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if_separate_k 1
@@ -31,6 +32,7 @@ mixing_beta 0.2
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mixing_ndim 10
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3334
ks_solver dav_subspace
35+
pw_diag_thr 1.0e-12
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diago_smooth_ethr true
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pw_diag_ndim 2
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‎tests/11_PW_GPU/scf_out_wf_spinor/README‎

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@@ -1 +1 @@
1-
GPU PW nspin=4 real-space partial-charge and spinor-wavefunction output with KPAR.
1+
GPU PW nspin=4 real-space partial-charge and spinor-wavefunction output from a one-step SOC operator probe with KPAR.

‎tests/11_PW_GPU/scf_out_wf_spinor/STRU‎

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ATOMIC_SPECIES
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Fe 1.000 Fe_ONCV_PBE-1.0.upf
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Fe 1.000 Fe.upf
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44
NUMERICAL_ORBITAL
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Fe_gga_9au_100Ry_4s2p2d1f.orb
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Fe
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1.0
2020
2
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0.00 0.00 0.00 1 1 1 angle1 90 angle2 0
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0.51 0.52 0.53 1 1 1 angle1 90 angle2 0
21+
0.00 0.00 0.00 1 1 1 mag 1.0 1.0 1.0
22+
0.51 0.52 0.53 1 1 1 mag 1.0 1.0 1.0

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