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Updating the integraete tests, reorganize 02_NAO_Gamma and 03_NAO_multik directories (#6188)
* move rt-TDDFT tests into a separate directory * reorganize the integrate tests * update integrate tests * update 04_EXX tests * update tests in 03_nao_multik * update tests * update PW data * update tests * reduce computational time * update PW examples * update some PW examples * update test example * add CASES_CPU.txt and CMakeLists.txt in 01_PW * update 02_NAO_Gamma examples * update 02_NAO_Gamma CASES and CMake * update 03_NAO_multik examples * update integrate tests 03_NAO_multik * update integrate tests 04_LJ_DP * update integrate tests of 05_rtTDDFT * update 06_SDFT integrate tests * add integrate tests 07_OFDFT * add integrate tests 08_EXX * update 09_DeePKS integrate tests * add 10_others integrate tests * update GPU tests and yml file * add two CMakeLists.txt * add testing cases in 11_PW_GPU * update test.yml * update test.yml * update CMakeLists.txt for various integrate tests * update test.yml * update pw examples, exclude one which seems to have bugs * update directory 01_PW * update 01_PW and 04 * update fix a bug * update abacus command for GPU * update GPU examples * update tests in directory 12 and 13 * update CASES file * cd * update 02_NAO_Gamma examples * update 02_NAO_Gamma * update example * update 003_NO_GO_AF_mag * update 02_NAO_Gamma tests * add 12 and 13 directories for GPU * update 005_NO_GO_ocp example * Update CMakeLists.txt * Update CMakeLists.txt * Update CMakeLists.txt * Update CMakeLists.txt * Update CMakeLists.txt * update 005_NO_GO_ocp example * reorganize 03_NAO_multik * update 03_NAO_multik * update 013_PW_UPF100_USPP_Fe * add threshold in 005_NO_GO_ocp example * update 031_PW_15_CF_CS * update 035 example * update 003_NO_GO_AF_mag example --------- Co-authored-by: dzzz2001 <[email protected]>
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‎.github/workflows/cuda.yml

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@@ -42,6 +42,16 @@ jobs:
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cd tests/11_PW_GPU
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bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
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- name: Test 12_NAO_Gamma_GPU
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run: |
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cd tests/12_NAO_Gamma_GPU
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bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
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- name: Test 13_NAO_multik_GPU
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run: |
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cd tests/13_NAO_multik_GPU
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bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
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- name: Test 16_SDFT_GPU
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run: |
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cd tests/16_SDFT_GPU

‎tests/01_PW/013_PW_UPF100_USPP_Fe/INPUT

+3-3
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@@ -8,10 +8,10 @@ nspin 2
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pseudo_dir ../../PP_ORB
99

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#Parameters (2.Iteration)
11-
ecutwfc 10
12-
ecutrho 50
11+
ecutwfc 8
12+
ecutrho 35
1313
scf_thr 1e-9
14-
scf_nmax 100
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scf_nmax 50
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#Parameters (3.Basis)
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basis_type pw

‎tests/01_PW/013_PW_UPF100_USPP_Fe/STRU

+1-1
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@@ -2,7 +2,7 @@ ATOMIC_SPECIES
22
Fe 55.845 fe_pbe_v1.5.uspp.F.UPF
33

44
LATTICE_CONSTANT
5-
6.6
5+
5.6
66

77
ATOMIC_POSITIONS
88
Direct

‎tests/01_PW/013_PW_UPF100_USPP_Fe/result.ref

+4-4
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@@ -1,5 +1,5 @@
1-
etotref -3036.5776207403391709
2-
etotperatomref -3036.5776207403
1+
etotref -2739.3353117328474582
2+
etotperatomref -2739.3353117328
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totalforceref 0.000000
4-
totalstressref 156945.726053
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totaltimeref 1.51
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totalstressref 278554.858033
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totaltimeref 1.72

‎tests/01_PW/031_PW_15_CF_CS/INPUT

+1-1
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@@ -12,7 +12,7 @@ smearing_method gaussian
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smearing_sigma 0.02
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#Parameters (3.PW)
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ecutwfc 20
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ecutwfc 5
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scf_thr 1e-9
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scf_nmax 100
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‎tests/01_PW/031_PW_15_CF_CS/KPT

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11
K_POINTS
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0
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Gamma
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2 2 2 0 0 0
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2 1 1 0 0 0

‎tests/01_PW/031_PW_15_CF_CS/result.ref

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@@ -1,8 +1,8 @@
1-
etotref -4206.8778432376702767
2-
etotperatomref -2103.4389216188
3-
totalforceref 8.101896
4-
totalstressref 81776.176460
1+
etotref -3497.9130098229479700
2+
etotperatomref -1748.9565049115
3+
totalforceref 99.345678
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totalstressref 32344.551605
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pointgroupref C_1
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spacegroupref C_1
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nksibzref 8
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totaltimeref 6.35
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nksibzref 2
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totaltimeref 0.67

‎tests/01_PW/035_PW_OU_CF_CS/INPUT

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@@ -1,33 +1,32 @@
11
INPUT_PARAMETERS
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#Parameters (General)
3-
suffix autotest
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suffix autotest
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pseudo_dir ../../PP_ORB
55

66
gamma_only 0
77
calculation scf
88
symmetry 1
9-
10-
relax_nmax 1
9+
relax_nmax 1
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out_level ie
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13-
smearing_method gaussian
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smearing_sigma 0.02
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smearing_method gaussian
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smearing_sigma 0.02
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1615
#Parameters (3.PW)
1716
ecutwfc 20
18-
scf_thr 1e-8
19-
scf_nmax 100
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scf_thr 1e-8
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scf_nmax 100
2019

2120
#Parameters (LCAO)
2221
basis_type pw
2322
ks_solver cg
24-
chg_extrap second-order
23+
chg_extrap second-order
2524
out_dm 0
26-
pw_diag_thr 0.00001
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pw_diag_thr 0.00001
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28-
cal_force 1
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cal_force 1
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#test_force 1
30-
cal_stress 1
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cal_stress 1
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#test_stress 1
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mixing_type broyden

‎tests/01_PW/035_PW_OU_CF_CS/KPT

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@@ -1,4 +1,4 @@
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K_POINTS
22
0
33
Gamma
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2 2 2 0 0 0
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1 1 2 0 0 0

‎tests/01_PW/035_PW_OU_CF_CS/result.ref

+6-6
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@@ -1,8 +1,8 @@
1-
etotref -1687.3372941874322350
2-
etotperatomref -843.6686470937
3-
totalforceref 4.989240
4-
totalstressref 34076.373392
1+
etotref -1680.0151326092488944
2+
etotperatomref -840.0075663046
3+
totalforceref 6.339530
4+
totalstressref 34233.113994
55
pointgroupref C_1
66
spacegroupref C_1
7-
nksibzref 8
8-
totaltimeref 4.71
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nksibzref 2
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totaltimeref 0.78

‎tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/INPUT renamed to ‎tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/INPUT

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‎tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/KPT renamed to ‎tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/KPT

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‎tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/README renamed to ‎tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/README

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‎tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/STRU renamed to ‎tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/STRU

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‎tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/result.ref renamed to ‎tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/result.ref

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‎tests/02_NAO_Gamma/304_NO_GO_AF/INPUT renamed to ‎tests/02_NAO_Gamma/002_NO_GO_AF/INPUT

+5-5
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@@ -1,9 +1,7 @@
11
INPUT_PARAMETERS
2-
suffix autotest
3-
#nbands 40
42

53
calculation scf
6-
ecutwfc 10
4+
ecutwfc 8
75
scf_thr 1.0e-6
86
scf_nmax 50
97
out_chg 0
@@ -31,5 +29,7 @@ basis_type lcao
3129
gamma_only 1
3230
symmetry 0
3331
nspin 2
34-
pseudo_dir ../../PP_ORB
35-
orbital_dir ../../PP_ORB
32+
33+
suffix autotest
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pseudo_dir ../../PP_ORB
35+
orbital_dir ../../PP_ORB

‎tests/02_NAO_Gamma/302_NO_GO_DJ_Si/KPT renamed to ‎tests/02_NAO_Gamma/002_NO_GO_AF/KPT

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‎tests/02_NAO_Gamma/304_NO_GO_AF/README renamed to ‎tests/02_NAO_Gamma/002_NO_GO_AF/README

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‎tests/02_NAO_Gamma/304_NO_GO_AF/STRU renamed to ‎tests/02_NAO_Gamma/002_NO_GO_AF/STRU

+2-2
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@@ -3,8 +3,8 @@ Fe1 1.000 Fe_ONCV_PBE-1.0.upf
33
Fe2 1.000 Fe_ONCV_PBE-1.0.upf
44

55
NUMERICAL_ORBITAL
6-
Fe_gga_9au_100Ry_4s2p2d1f.orb
7-
Fe_gga_9au_100Ry_4s2p2d1f.orb
6+
Fe_gga_6au_100Ry_4s2p2d1f.orb
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Fe_gga_6au_100Ry_4s2p2d1f.orb
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99
LATTICE_CONSTANT
1010
15

‎tests/02_NAO_Gamma/002_NO_GO_AF/result.ref

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@@ -0,0 +1,3 @@
1+
etotref -6242.923986554839
2+
etotperatomref -3121.4619932774
3+
totaltimeref 1.67

‎tests/02_NAO_Gamma/003_NO_GO_AF_mag/INPUT

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1+
INPUT_PARAMETERS
2+
calculation scf
3+
ecutwfc 10
4+
scf_thr 1.0e-8
5+
scf_nmax 50
6+
out_chg 0
7+
out_mul 1
8+
9+
#init_chg file
10+
#out_dos 1
11+
#dos_sigma 0.05
12+
#out_band 1
13+
14+
smearing_method gaussian
15+
smearing_sigma 0.02
16+
17+
#cal_force 1
18+
#force_thr_ev 0.01
19+
#relax_method cg
20+
#relax_bfgs_init 0.5
21+
22+
mixing_type broyden
23+
mixing_beta 0.4
24+
mixing_gg0 0.0
25+
26+
ks_solver scalapack_gvx
27+
basis_type lcao
28+
gamma_only 1
29+
symmetry 0
30+
nspin 2
31+
32+
suffix autotest
33+
pseudo_dir ../../PP_ORB
34+
orbital_dir ../../PP_ORB
35+
36+

‎tests/02_NAO_Gamma/304_NO_GO_AF/KPT renamed to ‎tests/02_NAO_Gamma/003_NO_GO_AF_mag/KPT

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‎tests/02_NAO_Gamma/003_NO_GO_AF_mag/README

+1
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1+
anti-ferromagnetic Fe2, test Mulliken charge

‎tests/02_NAO_Gamma/304_NO_GO_AF_atommag/STRU renamed to ‎tests/02_NAO_Gamma/003_NO_GO_AF_mag/STRU

+2-2
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@@ -3,8 +3,8 @@ Fe1 1.000 Fe_ONCV_PBE-1.0.upf
33
Fe2 1.000 Fe_ONCV_PBE-1.0.upf
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55
NUMERICAL_ORBITAL
6-
Fe_gga_9au_100Ry_4s2p2d1f.orb
7-
Fe_gga_9au_100Ry_4s2p2d1f.orb
6+
Fe_gga_6au_100Ry_4s2p2d1f.orb
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Fe_gga_6au_100Ry_4s2p2d1f.orb
88

99
LATTICE_CONSTANT
1010
15

‎tests/02_NAO_Gamma/003_NO_GO_AF_mag/mulliken.txt.ref

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1+
STEP: 0
2+
CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM
3+
Total charge of spin 1: 16
4+
Total charge of spin 2: 16
5+
Total charge: 32
6+
Decomposed Mulliken populations
7+
0 Zeta of Fe1 Spin 1 Spin 2 Sum Diff
8+
s 0 0.9437 0.8381 1.7818 0.1056
9+
s 1 0.7227 0.6130 1.3357 0.1097
10+
s 2 0.3242 0.3234 0.6477 0.0008
11+
s 3 0.0058 0.0045 0.0103 0.0012
12+
SUM OVER M+Zeta 1.9963 1.7790 3.7754 0.2173
13+
14+
pz 0 0.1306 0.1312 0.2619 -0.0006
15+
px 0 0.1306 0.1312 0.2619 -0.0006
16+
py 0 0.1306 0.1312 0.2619 -0.0006
17+
SUM OVER M 0.3918 0.3937 0.7856 -0.0019
18+
pz 1 0.8694 0.8688 1.7381 0.0006
19+
px 1 0.8694 0.8688 1.7381 0.0006
20+
py 1 0.8694 0.8688 1.7381 0.0006
21+
SUM OVER M 2.6081 2.6063 5.2144 0.0019
22+
SUM OVER M+Zeta 3.0000 3.0000 5.9999 -0.0000
23+
24+
dz^2 0 0.9999 0.0361 1.0360 0.9637
25+
dxz 0 0.9997 0.3842 1.3839 0.6156
26+
dyz 0 0.9997 0.3842 1.3839 0.6156
27+
dx^2-y^2 0 0.9999 0.0361 1.0360 0.9637
28+
dxy 0 0.9997 0.3842 1.3839 0.6156
29+
SUM OVER M 4.9990 1.2248 6.2238 3.7742
30+
dz^2 1 0.0000 0.0000 0.0000 0.0000
31+
dxz 1 0.0001 0.0001 0.0003 -0.0000
32+
dyz 1 0.0001 0.0001 0.0003 -0.0000
33+
dx^2-y^2 1 0.0000 0.0000 0.0000 0.0000
34+
dxy 1 0.0001 0.0001 0.0003 -0.0000
35+
SUM OVER M 0.0005 0.0004 0.0009 0.0000
36+
SUM OVER M+Zeta 4.9994 1.2252 6.2246 3.7742
37+
38+
fz^3 0 0.0000 0.0000 0.0000 0.0000
39+
fxz^2 0 0.0000 0.0000 0.0000 -0.0000
40+
fyz^2 0 0.0000 0.0000 0.0000 -0.0000
41+
fzx^2-zy^2 0 0.0000 0.0000 0.0000 -0.0000
42+
fxyz 0 0.0000 0.0000 0.0000 0.0000
43+
fx^3-3*xy^2 0 0.0000 0.0000 0.0000 -0.0000
44+
f3yx^2-y^3 0 0.0000 0.0000 0.0000 -0.0000
45+
SUM OVER M 0.0000 0.0000 0.0001 0.0000
46+
SUM OVER M+Zeta 0.0000 0.0000 0.0001 0.0000
47+
48+
SUM OVER M+Zeta+L 9.9958 6.0042 16.0000 3.9915
49+
50+
Total Charge on atom: Fe1 16.0000
51+
Total Magnetism on atom: Fe1 3.9915
52+
53+
54+
1 Zeta of Fe2 Spin 1 Spin 2 Sum Diff
55+
s 0 0.8381 0.9437 1.7818 -0.1056
56+
s 1 0.6130 0.7227 1.3357 -0.1097
57+
s 2 0.3234 0.3242 0.6477 -0.0008
58+
s 3 0.0045 0.0058 0.0103 -0.0012
59+
SUM OVER M+Zeta 1.7790 1.9963 3.7754 -0.2173
60+
61+
pz 0 0.1312 0.1306 0.2619 0.0006
62+
px 0 0.1312 0.1306 0.2619 0.0006
63+
py 0 0.1312 0.1306 0.2619 0.0006
64+
SUM OVER M 0.3937 0.3918 0.7856 0.0019
65+
pz 1 0.8688 0.8694 1.7381 -0.0006
66+
px 1 0.8688 0.8694 1.7381 -0.0006
67+
py 1 0.8688 0.8694 1.7381 -0.0006
68+
SUM OVER M 2.6063 2.6081 5.2144 -0.0019
69+
SUM OVER M+Zeta 3.0000 3.0000 5.9999 0.0000
70+
71+
dz^2 0 0.0361 0.9999 1.0360 -0.9637
72+
dxz 0 0.3842 0.9997 1.3839 -0.6156
73+
dyz 0 0.3842 0.9997 1.3839 -0.6156
74+
dx^2-y^2 0 0.0361 0.9999 1.0360 -0.9637
75+
dxy 0 0.3842 0.9997 1.3839 -0.6156
76+
SUM OVER M 1.2248 4.9990 6.2238 -3.7742
77+
dz^2 1 0.0000 0.0000 0.0000 -0.0000
78+
dxz 1 0.0001 0.0001 0.0003 0.0000
79+
dyz 1 0.0001 0.0001 0.0003 0.0000
80+
dx^2-y^2 1 0.0000 0.0000 0.0000 -0.0000
81+
dxy 1 0.0001 0.0001 0.0003 0.0000
82+
SUM OVER M 0.0004 0.0005 0.0009 -0.0000
83+
SUM OVER M+Zeta 1.2252 4.9994 6.2246 -3.7742
84+
85+
fz^3 0 0.0000 0.0000 0.0000 -0.0000
86+
fxz^2 0 0.0000 0.0000 0.0000 0.0000
87+
fyz^2 0 0.0000 0.0000 0.0000 0.0000
88+
fzx^2-zy^2 0 0.0000 0.0000 0.0000 0.0000
89+
fxyz 0 0.0000 0.0000 0.0000 -0.0000
90+
fx^3-3*xy^2 0 0.0000 0.0000 0.0000 0.0000
91+
f3yx^2-y^3 0 0.0000 0.0000 0.0000 0.0000
92+
SUM OVER M 0.0000 0.0000 0.0001 -0.0000
93+
SUM OVER M+Zeta 0.0000 0.0000 0.0001 -0.0000
94+
95+
SUM OVER M+Zeta+L 6.0042 9.9958 16.0000 -3.9915
96+
97+
Total Charge on atom: Fe2 16.0000
98+
Total Magnetism on atom: Fe2 -3.9915
99+
100+

‎tests/02_NAO_Gamma/003_NO_GO_AF_mag/result.ref

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etotref -6241.136458706423
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etotperatomref -3120.5682293532
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Compare_mulliken_pass 0
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totaltimeref 2.10

‎tests/02_NAO_Gamma/304_NO_GO_FM/INPUT renamed to ‎tests/02_NAO_Gamma/004_NO_GO_FM/INPUT

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#Parameters (2.Iteration)
1313
ecutwfc 20
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scf_thr 1e-6
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scf_nmax 100
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scf_thr 1e-6
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scf_nmax 100
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nspin 2
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#Parameters (3.Basis)
1919
basis_type lcao
2020

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#Parameters (4.Smearing)
2222
smearing_method gauss
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smearing_sigma 0.002
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smearing_sigma 0.002
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#Parameters (5.Mixing)
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mixing_type broyden

‎tests/02_NAO_Gamma/304_NO_GO_AF_atommag/KPT renamed to ‎tests/02_NAO_Gamma/004_NO_GO_FM/KPT

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‎tests/02_NAO_Gamma/304_NO_GO_FM/README renamed to ‎tests/02_NAO_Gamma/004_NO_GO_FM/README

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‎tests/03_NAO_multik/204_NO_KP_FM/STRU renamed to ‎tests/02_NAO_Gamma/004_NO_GO_FM/STRU

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‎tests/02_NAO_Gamma/004_NO_GO_FM/result.ref

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etotref -6264.354076259108
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etotperatomref -3132.1770381296
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pointgroupref O_h
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spacegroupref O_h
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nksibzref 1
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totaltimeref 1.26

‎tests/02_NAO_Gamma/005_NO_GO_ocp/INPUT

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INPUT_PARAMETERS
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# General paramters
4+
basis_type lcao
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nspin 2
6+
gamma_only 1
7+
symmetry 1
8+
nbands 24
9+
ocp 1
10+
ocp_set 17*1 7*0 15*1 9*0
11+
12+
# SCF parameters
13+
calculation scf
14+
ecutwfc 5
15+
scf_thr 1e-9
16+
scf_nmax 100
17+
18+
# Smearing
19+
smearing_method gauss
20+
smearing_sigma 0.002
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22+
# Charge mixing
23+
mixing_type broyden
24+
mixing_beta 0.4
25+
mixing_ndim 15
26+
mixing_gg0 1.5
27+
28+
# Directories
29+
suffix autotest
30+
pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB

‎tests/02_NAO_Gamma/304_NO_GO_FM/KPT renamed to ‎tests/02_NAO_Gamma/005_NO_GO_ocp/KPT

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‎tests/02_NAO_Gamma/304_NO_GO_ocp/README renamed to ‎tests/02_NAO_Gamma/005_NO_GO_ocp/README

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