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ErjieWuErjieWu
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Adjust integrate tests in DeePKS for acceleration.
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‎tests/deepks/102_NO_GO_deepks_md/INPUT

+1-1
Original file line numberDiff line numberDiff line change
@@ -35,7 +35,7 @@ cal_force 1
3535
cal_stress 1
3636

3737
md_type nvt
38-
md_nstep 3
38+
md_nstep 1
3939
md_dt 1
4040
md_tfirst 300
4141
md_tfreq 0.025

‎tests/deepks/102_NO_GO_deepks_md/STRU

+6-6
Original file line numberDiff line numberDiff line change
@@ -13,19 +13,19 @@ LATTICE_CONSTANT
1313
1
1414

1515
LATTICE_VECTORS
16-
28 0 0
17-
0 28 0
18-
0 0 28
16+
15 0 0
17+
0 15 0
18+
0 0 15
1919

2020
ATOMIC_POSITIONS
2121
Cartesian
2222

2323
H
2424
0
2525
2
26-
-12.081531451316582 16.463368531712373 10.304287878967891 1 1 1
27-
-12.056180479123837 19.25408045699522 10.010554611214044 1 1 1
26+
-12.081531451316582 1.463368531712373 10.304287878967891 1 1 1
27+
-12.056180479123837 4.25408045699522 10.010554611214044 1 1 1
2828
O
2929
0
3030
1
31-
-13.1930046246741 17.91132430713516 10.440289103003526 1 1 1
31+
-13.1930046246741 2.91132430713516 10.440289103003526 1 1 1

‎tests/deepks/102_NO_GO_deepks_md/result.ref

+7-7
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,7 @@
1-
etotref -465.9986230250963
2-
etotperatomref -155.3328743417
3-
totalforceref 5.535378
4-
totalstressref 1.522437
5-
deepks_desc 2.163700
6-
deepks_dm_eig 10.419815258896964
7-
totaltimeref 11.34
1+
etotref -466.0338009902764
2+
etotperatomref -155.3446003301
3+
totalforceref 4.021344
4+
totalstressref 8.707385
5+
deepks_desc 2.249792
6+
deepks_dm_eig 10.666280804462705
7+
totaltimeref 1.72

‎tests/deepks/102_NO_GO_deepks_scf/INPUT

+1-1
Original file line numberDiff line numberDiff line change
@@ -30,4 +30,4 @@ cal_force 1
3030
cal_stress 1
3131
deepks_scf 1
3232
deepks_out_labels 0
33-
deepks_model model.ptg
33+
deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg

‎tests/deepks/102_NO_GO_deepks_scf/STRU

+1-1
Original file line numberDiff line numberDiff line change
@@ -7,7 +7,7 @@ C_gga_8au_100Ry_2s2p1d.orb
77
H_gga_8au_100Ry_2s1p.orb
88

99
NUMERICAL_DESCRIPTOR
10-
../Model_ProjOrb/6au_50Ry_jle.orb
10+
../Model_ProjOrb/2au_20Ry_jle.orb
1111

1212
LATTICE_CONSTANT
1313
20 #Lattice constant

‎tests/deepks/102_NO_GO_deepks_scf/result.ref

+7-7
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,7 @@
1-
etotref -69.48662943248219
2-
etotperatomref -13.8973258865
3-
totalforceref 1495.193380
4-
totalstressref 585.695791
5-
deepks_desc 6.875821
6-
deepks_dm_eig 37.56074749719721
7-
totaltimeref 2.05
1+
etotref -71.3192019559872108
2+
etotperatomref -14.2638403912
3+
totalforceref 1496.479088
4+
totalstressref 586.394190
5+
deepks_desc 7.992236
6+
deepks_dm_eig 29.373798024907867
7+
totaltimeref 1.42

‎tests/deepks/102_NO_KP_deepks_md/INPUT

+5-5
Original file line numberDiff line numberDiff line change
@@ -2,7 +2,7 @@ INPUT_PARAMETERS
22
#Parameters (1.General)
33
suffix autotest
44
calculation md
5-
dft_functional pbe
5+
dft_functional lda
66

77
nbands 12
88
symmetry 0
@@ -11,7 +11,7 @@ orbital_dir ../../PP_ORB
1111

1212
#Parameters (2.Iteration)
1313
ecutwfc 50
14-
scf_thr 5e-7
14+
scf_thr 1e-6
1515
scf_nmax 50
1616

1717
#Parameters (3.Basis)
@@ -24,18 +24,18 @@ smearing_sigma 0.02
2424

2525
#Parameters (5.Mixing)
2626
mixing_type broyden
27-
mixing_beta 0.4
27+
mixing_beta 0.8
2828
mixing_gg0 0.0
2929

3030
#Parameters (6.File)
3131
deepks_out_labels 0
3232
deepks_scf 1
3333
cal_force 1
3434
cal_stress 1
35-
deepks_model model.ptg
35+
deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg
3636

3737
md_type nvt
38-
md_nstep 3
38+
md_nstep 1
3939
md_dt 1
4040
md_tfirst 300
4141
md_tfreq 0.025

‎tests/deepks/102_NO_KP_deepks_md/KPT

+1-1
Original file line numberDiff line numberDiff line change
@@ -1,4 +1,4 @@
11
K_POINTS
22
0
33
Gamma
4-
4 4 4 0 0 0
4+
2 1 1 0 0 0.5

‎tests/deepks/102_NO_KP_deepks_md/STRU

+5-5
Original file line numberDiff line numberDiff line change
@@ -9,15 +9,15 @@ O_gga_6au_60Ry_2s2p1d.orb
99
C_gga_8au_100Ry_2s2p1d.orb
1010

1111
NUMERICAL_DESCRIPTOR
12-
../Model_ProjOrb/6au_50Ry_jle.orb
12+
../Model_ProjOrb/2au_20Ry_jle.orb
1313

1414
LATTICE_CONSTANT
15-
1.8897259886
15+
1
1616

1717
LATTICE_VECTORS
18-
14.81696297 0 0
19-
0 14.81696297 0
20-
0 0 14.81696297
18+
14 0 0
19+
0 14 0
20+
0 0 14
2121

2222
ATOMIC_POSITIONS
2323
Cartesian

‎tests/deepks/102_NO_KP_deepks_md/result.ref

+7-4
Original file line numberDiff line numberDiff line change
@@ -1,4 +1,7 @@
1-
etotref -839.2773861833543
2-
etotperatomref -93.2530429093
3-
totalforceref 23.723829
4-
totaltimeref 7.0021
1+
etotref -791.9912098160252
2+
etotperatomref -87.9990233129
3+
totalforceref 597.970975
4+
totalstressref 1145.703637
5+
deepks_desc 3.915230
6+
deepks_dm_eig 32.63180391167315
7+
totaltimeref 2.71

‎tests/deepks/102_NO_KP_deepks_scf/INPUT

+1-1
Original file line numberDiff line numberDiff line change
@@ -19,5 +19,5 @@ cal_force 1
1919
cal_stress 1
2020
deepks_out_labels 0
2121
deepks_scf 1
22-
deepks_model model.ptg
22+
deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg
2323

‎tests/deepks/102_NO_KP_deepks_scf/STRU

+1-1
Original file line numberDiff line numberDiff line change
@@ -28,4 +28,4 @@ NUMERICAL_ORBITAL
2828
8_O_gga_100Ry_7au_2s2p1d.orb
2929

3030
NUMERICAL_DESCRIPTOR
31-
../Model_ProjOrb/5au_100Ry_jle.orb
31+
../Model_ProjOrb/2au_20Ry_jle.orb

‎tests/deepks/102_NO_KP_deepks_scf/result.ref

+7-7
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,7 @@
1-
etotref -466.8999964506086
2-
etotperatomref -155.6333321502
3-
totalforceref 10.047085
4-
totalstressref 214.636465
5-
deepks_desc 4.738038
6-
deepks_dm_eig 20.96685697613217
7-
totaltimeref 4.94
1+
etotref -469.5305117571842857
2+
etotperatomref -156.5101705857
3+
totalforceref 9.379055
4+
totalstressref 193.579742
5+
deepks_desc 2.137598
6+
deepks_dm_eig 10.493273486468446
7+
totaltimeref 2.22

‎tests/deepks/103_NO_GO_deepks_bandgap/INPUT

+20-22
Original file line numberDiff line numberDiff line change
@@ -1,25 +1,23 @@
11
INPUT_PARAMETERS
2-
suffix autotest
3-
calculation scf
2+
suffix autotest
3+
calculation scf
44

5-
ecutwfc 50.000000
6-
scf_thr 5.000000e-07
7-
scf_nmax 35
8-
pseudo_dir ../../PP_ORB
9-
orbital_dir ../../PP_ORB
10-
basis_type lcao
11-
dft_functional pbe
12-
gamma_only 1
13-
mixing_type broyden
14-
mixing_beta 0.400000
15-
smearing_method gaussian
16-
smearing_sigma 0.020000
17-
cal_force 0
18-
cal_stress 0
19-
deepks_scf 1
20-
deepks_model model.ptg
21-
deepks_out_labels 1
22-
deepks_bandgap 1
5+
ecutwfc 50
6+
scf_thr 1e-6
7+
scf_nmax 35
8+
pseudo_dir ../../PP_ORB
9+
orbital_dir ../../PP_ORB
10+
basis_type lcao
11+
dft_functional lda
12+
gamma_only 1
13+
mixing_type broyden
14+
mixing_beta 0.8
15+
smearing_method gaussian
16+
smearing_sigma 0.02
2317

24-
mixing_restart 1e-3
25-
mixing_dmr 1
18+
cal_force 0
19+
cal_stress 0
20+
deepks_scf 1
21+
deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg
22+
deepks_out_labels 1
23+
deepks_bandgap 1

‎tests/deepks/103_NO_GO_deepks_bandgap/STRU

+4-4
Original file line numberDiff line numberDiff line change
@@ -7,9 +7,9 @@ LATTICE_CONSTANT
77
1
88

99
LATTICE_VECTORS
10-
28 0 0
11-
0 28 0
12-
0 0 28
10+
15 0 0
11+
0 15 0
12+
0 0 15
1313

1414
ATOMIC_POSITIONS
1515
Cartesian # Cartesian(Unit is LATTICE_CONSTANT)
@@ -29,4 +29,4 @@ NUMERICAL_ORBITAL
2929
./8_O_gga_100Ry_7au_2s2p1d.orb
3030

3131
NUMERICAL_DESCRIPTOR
32-
../Model_ProjOrb/5au_100Ry_jle.orb
32+
../Model_ProjOrb/2au_20Ry_jle.orb

‎tests/deepks/103_NO_GO_deepks_bandgap/result.ref

+10-10
Original file line numberDiff line numberDiff line change
@@ -1,10 +1,10 @@
1-
etotref -466.8189389058687
2-
etotperatomref -155.6063129686
3-
deepks_desc 4.392987
4-
deepks_dm_eig 19.47073170337262
5-
deepks_e_label 17.155273434184213
6-
deepks_edelta -0.0026039907569348486
7-
deepks_o_label 0.3178594159233866
8-
deepks_odelta 0.025983360722005466
9-
deepks_oprec 0.37290361364690955
10-
totaltimeref 10.32
1+
etotref -466.7530905050443
2+
etotperatomref -155.5843635017
3+
deepks_desc 2.297551
4+
deepks_dm_eig 10.742704784158393
5+
deepks_e_label 17.152853550955058
6+
deepks_edelta 0.09792547271228358
7+
deepks_o_label 0.29172556580830844
8+
deepks_odelta 9.932412417318348e-05
9+
deepks_oprec -0.45169372175959677
10+
totaltimeref 1.22

‎tests/deepks/103_NO_GO_deepks_basic/INPUT

+1-1
Original file line numberDiff line numberDiff line change
@@ -23,7 +23,7 @@ smearing_sigma 0.02
2323

2424
#Parameters (5.Mixing)
2525
mixing_type broyden
26-
mixing_beta 0.4
26+
mixing_beta 0.8
2727

2828
#Parameters (6.File)
2929
deepks_out_labels 1

‎tests/deepks/103_NO_GO_deepks_basic/STRU

+6-6
Original file line numberDiff line numberDiff line change
@@ -13,19 +13,19 @@ LATTICE_CONSTANT
1313
1
1414

1515
LATTICE_VECTORS
16-
28 0 0
17-
0 28 0
18-
0 0 28
16+
15 0 0
17+
0 15 0
18+
0 0 15
1919

2020
ATOMIC_POSITIONS
2121
Cartesian
2222

2323
H
2424
0
2525
2
26-
-12.081531451316582 16.463368531712373 10.304287878967891 1 1 1
27-
-12.056180479123837 19.25408045699522 10.010554611214044 1 1 1
26+
-12.081531451316582 1.463368531712373 10.304287878967891 1 1 1
27+
-12.056180479123837 4.25408045699522 10.010554611214044 1 1 1
2828
O
2929
0
3030
1
31-
-13.1930046246741 17.91132430713516 10.440289103003526 1 1 1
31+
-13.1930046246741 2.91132430713516 10.440289103003526 1 1 1

‎tests/deepks/103_NO_GO_deepks_basic/result.ref

+15-15
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@@ -1,15 +1,15 @@
1-
etotref -466.0342709734266577
2-
etotperatomref -155.3447569911
3-
totalforceref 3.194893
4-
totalstressref 1.190889
5-
deepks_desc 2.319513
6-
deepks_dm_eig 10.787478885271335
7-
deepks_e_label 17.126437429870375
8-
deepks_edelta -0.09816775780852538
9-
deepks_f_label 0.06213072954939922
10-
deepks_fdelta -4.336808689942018e-19
11-
deepks_fpre 19.557929906181567
12-
deepks_s_label 0.06946947872671506
13-
deepks_sdelta -0.0238452665486791
14-
deepks_spre 19.244613325178676
15-
totaltimeref 5.00
1+
etotref -466.0431711618680310
2+
etotperatomref -155.3477237206
3+
totalforceref 3.212732
4+
totalstressref 7.705629
5+
deepks_desc 2.319019
6+
deepks_dm_eig 10.787022245391757
7+
deepks_e_label 17.12676450564565
8+
deepks_edelta 0.09815855485768665
9+
deepks_f_label 0.06247766033588327
10+
deepks_fdelta 0.035830471085229444
11+
deepks_fpre 19.558682717720625
12+
deepks_s_label 0.06887221878514446
13+
deepks_sdelta 0.03280069999030492
14+
deepks_spre 19.245911066988196
15+
totaltimeref 1.16

‎tests/deepks/103_NO_GO_deepks_vdelta_1/INPUT

+15-15
Original file line numberDiff line numberDiff line change
@@ -1,32 +1,32 @@
11
INPUT_PARAMETERS
22
#Parameters (1.General)
3-
suffix autotest
3+
suffix autotest
44
calculation scf
55

6-
nbands 6
7-
symmetry 0
8-
pseudo_dir ../../PP_ORB
9-
orbital_dir ../../PP_ORB
6+
nbands 6
7+
symmetry 0
8+
pseudo_dir ../../PP_ORB
9+
orbital_dir ../../PP_ORB
1010

1111
#Parameters (2.Iteration)
12-
ecutwfc 50
13-
scf_thr 1e-6
12+
ecutwfc 50
13+
scf_thr 1e-6
1414
scf_nmax 50
1515

1616
#Parameters (3.Basis)
17-
basis_type lcao
18-
gamma_only 1
17+
basis_type lcao
18+
gamma_only 0
1919

2020
#Parameters (4.Smearing)
2121
smearing_method gaussian
22-
smearing_sigma 0.02
22+
smearing_sigma 0.02
2323

2424
#Parameters (5.Mixing)
25-
mixing_type broyden
26-
mixing_beta 0.4
25+
mixing_type broyden
26+
mixing_beta 0.8
2727

2828
#Parameters (6.File)
29-
deepks_out_labels 1
30-
deepks_scf 1
29+
deepks_out_labels 1
30+
deepks_scf 1
3131
deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg
32-
deepks_v_delta 1
32+
deepks_v_delta 1

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