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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

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@@ -35,7 +35,7 @@ cal_force 1
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cal_stress 1
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md_type nvt
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md_nstep 3
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md_nstep 1
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md_dt 1
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md_tfirst 300
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md_tfreq 0.025

‎tests/deepks/102_NO_GO_deepks_md/STRU‎

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@@ -13,19 +13,19 @@ LATTICE_CONSTANT
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1
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LATTICE_VECTORS
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28 0 0
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0 28 0
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0 0 28
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15 0 0
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0 15 0
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0 0 15
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2020
ATOMIC_POSITIONS
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Cartesian
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2323
H
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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
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O
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0
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1
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-13.1930046246741 17.91132430713516 10.440289103003526 1 1 1
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-13.1930046246741 2.91132430713516 10.440289103003526 1 1 1

‎tests/deepks/102_NO_GO_deepks_md/result.ref‎

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@@ -1,7 +1,7 @@
1-
etotref -465.9986230250963
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etotperatomref -155.3328743417
3-
totalforceref 5.535378
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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
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deepks_desc 2.249792
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deepks_dm_eig 10.666280804462705
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totaltimeref 1.72

‎tests/deepks/102_NO_GO_deepks_scf/INPUT‎

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@@ -30,4 +30,4 @@ cal_force 1
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cal_stress 1
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deepks_scf 1
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deepks_out_labels 0
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deepks_model model.ptg
33+
deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg

‎tests/deepks/102_NO_GO_deepks_scf/STRU‎

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@@ -7,7 +7,7 @@ C_gga_8au_100Ry_2s2p1d.orb
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H_gga_8au_100Ry_2s1p.orb
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NUMERICAL_DESCRIPTOR
10-
../Model_ProjOrb/6au_50Ry_jle.orb
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../Model_ProjOrb/2au_20Ry_jle.orb
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LATTICE_CONSTANT
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20 #Lattice constant

‎tests/deepks/102_NO_GO_deepks_scf/result.ref‎

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@@ -1,7 +1,7 @@
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etotref -69.48662943248219
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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
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totalstressref 586.394190
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deepks_desc 7.992236
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deepks_dm_eig 29.373798024907867
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totaltimeref 1.42

‎tests/deepks/102_NO_KP_deepks_md/INPUT‎

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@@ -2,7 +2,7 @@ INPUT_PARAMETERS
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#Parameters (1.General)
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suffix autotest
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calculation md
5-
dft_functional pbe
5+
dft_functional lda
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nbands 12
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symmetry 0
@@ -11,7 +11,7 @@ orbital_dir ../../PP_ORB
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#Parameters (2.Iteration)
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ecutwfc 50
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scf_thr 5e-7
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scf_thr 1e-6
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scf_nmax 50
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#Parameters (3.Basis)
@@ -24,18 +24,18 @@ smearing_sigma 0.02
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#Parameters (5.Mixing)
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mixing_type broyden
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mixing_beta 0.4
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mixing_beta 0.8
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mixing_gg0 0.0
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#Parameters (6.File)
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deepks_out_labels 0
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deepks_scf 1
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cal_force 1
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cal_stress 1
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deepks_model model.ptg
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deepks_model ../Model_ProjOrb/model_lda_pbe_18.ptg
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md_type nvt
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md_nstep 3
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md_nstep 1
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md_dt 1
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md_tfirst 300
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md_tfreq 0.025

‎tests/deepks/102_NO_KP_deepks_md/KPT‎

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@@ -1,4 +1,4 @@
11
K_POINTS
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0
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Gamma
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4 4 4 0 0 0
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2 1 1 0 0 0.5

‎tests/deepks/102_NO_KP_deepks_md/STRU‎

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@@ -9,15 +9,15 @@ O_gga_6au_60Ry_2s2p1d.orb
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C_gga_8au_100Ry_2s2p1d.orb
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NUMERICAL_DESCRIPTOR
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../Model_ProjOrb/6au_50Ry_jle.orb
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../Model_ProjOrb/2au_20Ry_jle.orb
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LATTICE_CONSTANT
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1.8897259886
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1
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LATTICE_VECTORS
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14.81696297 0 0
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0 14.81696297 0
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0 0 14.81696297
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14 0 0
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0 14 0
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0 0 14
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2222
ATOMIC_POSITIONS
2323
Cartesian

‎tests/deepks/102_NO_KP_deepks_md/result.ref‎

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etotref -839.2773861833543
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etotperatomref -93.2530429093
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totalforceref 23.723829
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totaltimeref 7.0021
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etotref -791.9912098160252
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etotperatomref -87.9990233129
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totalforceref 597.970975
4+
totalstressref 1145.703637
5+
deepks_desc 3.915230
6+
deepks_dm_eig 32.63180391167315
7+
totaltimeref 2.71

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