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Merged
merged 63 commits into from
May 5, 2025
Merged

Updating the integraete tests, reorganize 02_NAO_Gamma and 03_NAO_multik directories #6188

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d75e872
move rt-TDDFT tests into a separate directory
mohanchen May 3, 2025
c0c8877
reorganize the integrate tests
mohanchen May 3, 2025
3fdf7bf
update integrate tests
mohanchen May 3, 2025
9fce919
update 04_EXX tests
mohanchen May 3, 2025
94ec73b
update tests in 03_nao_multik
mohanchen May 3, 2025
563d47e
update tests
mohanchen May 3, 2025
08d4e63
update PW data
mohanchen May 3, 2025
11b477d
update tests
mohanchen May 3, 2025
00a3704
reduce computational time
mohanchen May 3, 2025
8fba5ad
update PW examples
mohanchen May 3, 2025
bcb317c
update some PW examples
mohanchen May 3, 2025
536f00c
update test example
mohanchen May 3, 2025
425f303
add CASES_CPU.txt and CMakeLists.txt in 01_PW
mohanchen May 3, 2025
cd882ff
update 02_NAO_Gamma examples
mohanchen May 3, 2025
960d065
update 02_NAO_Gamma CASES and CMake
mohanchen May 3, 2025
5380f61
update 03_NAO_multik examples
mohanchen May 3, 2025
27f6d7b
update integrate tests 03_NAO_multik
mohanchen May 3, 2025
63991ac
update integrate tests 04_LJ_DP
mohanchen May 3, 2025
9539e56
update integrate tests of 05_rtTDDFT
mohanchen May 3, 2025
5738338
update 06_SDFT integrate tests
mohanchen May 3, 2025
5f1230c
add integrate tests 07_OFDFT
mohanchen May 3, 2025
f165a81
add integrate tests 08_EXX
mohanchen May 3, 2025
6dc4ffb
update 09_DeePKS integrate tests
mohanchen May 3, 2025
467b1c0
add 10_others integrate tests
mohanchen May 3, 2025
d9d9471
update GPU tests and yml file
mohanchen May 3, 2025
3a6053e
add two CMakeLists.txt
mohanchen May 3, 2025
c607f14
add testing cases in 11_PW_GPU
mohanchen May 3, 2025
a226aaa
update test.yml
mohanchen May 3, 2025
4efd927
update test.yml
mohanchen May 3, 2025
4d4c47e
update CMakeLists.txt for various integrate tests
mohanchen May 3, 2025
3452c9f
update test.yml
mohanchen May 3, 2025
7e7a108
update pw examples, exclude one which seems to have bugs
mohanchen May 3, 2025
12b2851
update directory 01_PW
mohanchen May 3, 2025
e93c373
update 01_PW and 04
mohanchen May 3, 2025
a88f433
update fix a bug
mohanchen May 3, 2025
cc35a0d
update abacus command for GPU
mohanchen May 3, 2025
e35291f
update GPU examples
mohanchen May 3, 2025
9d16b00
update tests in directory 12 and 13
mohanchen May 3, 2025
f2e6c6e
Merge branch 'develop' of https://github.com/mohanchen/abacus-mc into…
mohanchen May 4, 2025
3e6fba8
Merge branch 'more_int2' into develop
mohanchen May 4, 2025
e6970bb
update CASES file
mohanchen May 4, 2025
83b6085
cd
mohanchen May 4, 2025
ce11148
update 02_NAO_Gamma examples
mohanchen May 4, 2025
314a0cf
update 02_NAO_Gamma
mohanchen May 4, 2025
9c1037e
update example
mohanchen May 4, 2025
60839ea
update 003_NO_GO_AF_mag
mohanchen May 4, 2025
506d62f
update 02_NAO_Gamma tests
mohanchen May 4, 2025
eb21bfa
add 12 and 13 directories for GPU
mohanchen May 4, 2025
002f147
update 005_NO_GO_ocp example
mohanchen May 4, 2025
f5478ac
Update CMakeLists.txt
dzzz2001 May 4, 2025
ecfeba7
Update CMakeLists.txt
dzzz2001 May 4, 2025
55891ed
Update CMakeLists.txt
dzzz2001 May 4, 2025
5d54f28
Update CMakeLists.txt
dzzz2001 May 4, 2025
52df6af
Update CMakeLists.txt
dzzz2001 May 4, 2025
5cd3628
update 005_NO_GO_ocp example
mohanchen May 5, 2025
fc069e7
reorganize 03_NAO_multik
mohanchen May 5, 2025
91eddef
update 03_NAO_multik
mohanchen May 5, 2025
a69d7fb
Merge branch 'develop' of https://github.com/mohanchen/abacus-mc into…
mohanchen May 5, 2025
061f277
update 013_PW_UPF100_USPP_Fe
mohanchen May 5, 2025
eb7050f
add threshold in 005_NO_GO_ocp example
mohanchen May 5, 2025
91cb38b
update 031_PW_15_CF_CS
mohanchen May 5, 2025
db9c00e
update 035 example
mohanchen May 5, 2025
1027c70
update 003_NO_GO_AF_mag example
mohanchen May 5, 2025
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10 changes: 10 additions & 0 deletions .github/workflows/cuda.yml
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Expand Up @@ -42,6 +42,16 @@ jobs:
cd tests/11_PW_GPU
bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
- name: Test 12_NAO_Gamma_GPU
run: |
cd tests/12_NAO_Gamma_GPU
bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
- name: Test 13_NAO_multik_GPU
run: |
cd tests/13_NAO_multik_GPU
bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
- name: Test 16_SDFT_GPU
run: |
cd tests/16_SDFT_GPU
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6 changes: 3 additions & 3 deletions tests/01_PW/013_PW_UPF100_USPP_Fe/INPUT
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Expand Up @@ -8,10 +8,10 @@ nspin 2
pseudo_dir ../../PP_ORB

#Parameters (2.Iteration)
ecutwfc 10
ecutrho 50
ecutwfc 8
ecutrho 35
scf_thr 1e-9
scf_nmax 100
scf_nmax 50

#Parameters (3.Basis)
basis_type pw
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2 changes: 1 addition & 1 deletion tests/01_PW/013_PW_UPF100_USPP_Fe/STRU
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Expand Up @@ -2,7 +2,7 @@ ATOMIC_SPECIES
Fe 55.845 fe_pbe_v1.5.uspp.F.UPF

LATTICE_CONSTANT
6.6
5.6

ATOMIC_POSITIONS
Direct
Expand Down
8 changes: 4 additions & 4 deletions tests/01_PW/013_PW_UPF100_USPP_Fe/result.ref
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@@ -1,5 +1,5 @@
etotref -3036.5776207403391709
etotperatomref -3036.5776207403
etotref -2739.3353117328474582
etotperatomref -2739.3353117328
totalforceref 0.000000
totalstressref 156945.726053
totaltimeref 1.51
totalstressref 278554.858033
totaltimeref 1.72
2 changes: 1 addition & 1 deletion tests/01_PW/031_PW_15_CF_CS/INPUT
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Expand Up @@ -12,7 +12,7 @@ smearing_method gaussian
smearing_sigma 0.02

#Parameters (3.PW)
ecutwfc 20
ecutwfc 5
scf_thr 1e-9
scf_nmax 100

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2 changes: 1 addition & 1 deletion tests/01_PW/031_PW_15_CF_CS/KPT
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@@ -1,4 +1,4 @@
K_POINTS
0
Gamma
2 2 2 0 0 0
2 1 1 0 0 0
12 changes: 6 additions & 6 deletions tests/01_PW/031_PW_15_CF_CS/result.ref
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@@ -1,8 +1,8 @@
etotref -4206.8778432376702767
etotperatomref -2103.4389216188
totalforceref 8.101896
totalstressref 81776.176460
etotref -3497.9130098229479700
etotperatomref -1748.9565049115
totalforceref 99.345678
totalstressref 32344.551605
pointgroupref C_1
spacegroupref C_1
nksibzref 8
totaltimeref 6.35
nksibzref 2
totaltimeref 0.67
21 changes: 10 additions & 11 deletions tests/01_PW/035_PW_OU_CF_CS/INPUT
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@@ -1,33 +1,32 @@
INPUT_PARAMETERS
#Parameters (General)
suffix autotest
suffix autotest
pseudo_dir ../../PP_ORB

gamma_only 0
calculation scf
symmetry 1

relax_nmax 1
relax_nmax 1
out_level ie

smearing_method gaussian
smearing_sigma 0.02
smearing_method gaussian
smearing_sigma 0.02

#Parameters (3.PW)
ecutwfc 20
scf_thr 1e-8
scf_nmax 100
scf_thr 1e-8
scf_nmax 100

#Parameters (LCAO)
basis_type pw
ks_solver cg
chg_extrap second-order
chg_extrap second-order
out_dm 0
pw_diag_thr 0.00001
pw_diag_thr 0.00001

cal_force 1
cal_force 1
#test_force 1
cal_stress 1
cal_stress 1
#test_stress 1

mixing_type broyden
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2 changes: 1 addition & 1 deletion tests/01_PW/035_PW_OU_CF_CS/KPT
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@@ -1,4 +1,4 @@
K_POINTS
0
Gamma
2 2 2 0 0 0
1 1 2 0 0 0
12 changes: 6 additions & 6 deletions tests/01_PW/035_PW_OU_CF_CS/result.ref
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@@ -1,8 +1,8 @@
etotref -1687.3372941874322350
etotperatomref -843.6686470937
totalforceref 4.989240
totalstressref 34076.373392
etotref -1680.0151326092488944
etotperatomref -840.0075663046
totalforceref 6.339530
totalstressref 34233.113994
pointgroupref C_1
spacegroupref C_1
nksibzref 8
totaltimeref 4.71
nksibzref 2
totaltimeref 0.78
0 tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/INPUT → tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/INPUT
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0 tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/KPT → tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/KPT
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0 tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/README → tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/README
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0 tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/STRU → tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/STRU
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0 ...2_NAO_Gamma/301_NO_GO_15_CF_CS/result.ref → ...2_NAO_Gamma/001_NO_GO_15_CF_CS/result.ref
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10 changes: 5 additions & 5 deletions tests/02_NAO_Gamma/304_NO_GO_AF/INPUT → tests/02_NAO_Gamma/002_NO_GO_AF/INPUT
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@@ -1,9 +1,7 @@
INPUT_PARAMETERS
suffix autotest
#nbands 40

calculation scf
ecutwfc 10
ecutwfc 8
scf_thr 1.0e-6
scf_nmax 50
out_chg 0
Expand Down Expand Up @@ -31,5 +29,7 @@ basis_type lcao
gamma_only 1
symmetry 0
nspin 2
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB

suffix autotest
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
0 tests/02_NAO_Gamma/302_NO_GO_DJ_Si/KPT → tests/02_NAO_Gamma/002_NO_GO_AF/KPT
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0 tests/02_NAO_Gamma/304_NO_GO_AF/README → tests/02_NAO_Gamma/002_NO_GO_AF/README
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4 changes: 2 additions & 2 deletions tests/02_NAO_Gamma/304_NO_GO_AF/STRU → tests/02_NAO_Gamma/002_NO_GO_AF/STRU
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Expand Up @@ -3,8 +3,8 @@ Fe1 1.000 Fe_ONCV_PBE-1.0.upf
Fe2 1.000 Fe_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
Fe_gga_9au_100Ry_4s2p2d1f.orb
Fe_gga_9au_100Ry_4s2p2d1f.orb
Fe_gga_6au_100Ry_4s2p2d1f.orb
Fe_gga_6au_100Ry_4s2p2d1f.orb

LATTICE_CONSTANT
15
Expand Down
3 changes: 3 additions & 0 deletions tests/02_NAO_Gamma/002_NO_GO_AF/result.ref
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@@ -0,0 +1,3 @@
etotref -6242.923986554839
etotperatomref -3121.4619932774
totaltimeref 1.67
36 changes: 36 additions & 0 deletions tests/02_NAO_Gamma/003_NO_GO_AF_mag/INPUT
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@@ -0,0 +1,36 @@
INPUT_PARAMETERS
calculation scf
ecutwfc 10
scf_thr 1.0e-8
scf_nmax 50
out_chg 0
out_mul 1

#init_chg file
#out_dos 1
#dos_sigma 0.05
#out_band 1

smearing_method gaussian
smearing_sigma 0.02

#cal_force 1
#force_thr_ev 0.01
#relax_method cg
#relax_bfgs_init 0.5

mixing_type broyden
mixing_beta 0.4
mixing_gg0 0.0

ks_solver scalapack_gvx
basis_type lcao
gamma_only 1
symmetry 0
nspin 2

suffix autotest
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB


0 tests/02_NAO_Gamma/304_NO_GO_AF/KPT → tests/02_NAO_Gamma/003_NO_GO_AF_mag/KPT
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1 change: 1 addition & 0 deletions tests/02_NAO_Gamma/003_NO_GO_AF_mag/README
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@@ -0,0 +1 @@
anti-ferromagnetic Fe2, test Mulliken charge
4 changes: 2 additions & 2 deletions tests/02_NAO_Gamma/304_NO_GO_AF_atommag/STRU → tests/02_NAO_Gamma/003_NO_GO_AF_mag/STRU
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Expand Up @@ -3,8 +3,8 @@ Fe1 1.000 Fe_ONCV_PBE-1.0.upf
Fe2 1.000 Fe_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
Fe_gga_9au_100Ry_4s2p2d1f.orb
Fe_gga_9au_100Ry_4s2p2d1f.orb
Fe_gga_6au_100Ry_4s2p2d1f.orb
Fe_gga_6au_100Ry_4s2p2d1f.orb

LATTICE_CONSTANT
15
Expand Down
100 changes: 100 additions & 0 deletions tests/02_NAO_Gamma/003_NO_GO_AF_mag/mulliken.txt.ref
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STEP: 0
CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM
Total charge of spin 1: 16
Total charge of spin 2: 16
Total charge: 32
Decomposed Mulliken populations
0 Zeta of Fe1 Spin 1 Spin 2 Sum Diff
s 0 0.9437 0.8381 1.7818 0.1056
s 1 0.7227 0.6130 1.3357 0.1097
s 2 0.3242 0.3234 0.6477 0.0008
s 3 0.0058 0.0045 0.0103 0.0012
SUM OVER M+Zeta 1.9963 1.7790 3.7754 0.2173

pz 0 0.1306 0.1312 0.2619 -0.0006
px 0 0.1306 0.1312 0.2619 -0.0006
py 0 0.1306 0.1312 0.2619 -0.0006
SUM OVER M 0.3918 0.3937 0.7856 -0.0019
pz 1 0.8694 0.8688 1.7381 0.0006
px 1 0.8694 0.8688 1.7381 0.0006
py 1 0.8694 0.8688 1.7381 0.0006
SUM OVER M 2.6081 2.6063 5.2144 0.0019
SUM OVER M+Zeta 3.0000 3.0000 5.9999 -0.0000

dz^2 0 0.9999 0.0361 1.0360 0.9637
dxz 0 0.9997 0.3842 1.3839 0.6156
dyz 0 0.9997 0.3842 1.3839 0.6156
dx^2-y^2 0 0.9999 0.0361 1.0360 0.9637
dxy 0 0.9997 0.3842 1.3839 0.6156
SUM OVER M 4.9990 1.2248 6.2238 3.7742
dz^2 1 0.0000 0.0000 0.0000 0.0000
dxz 1 0.0001 0.0001 0.0003 -0.0000
dyz 1 0.0001 0.0001 0.0003 -0.0000
dx^2-y^2 1 0.0000 0.0000 0.0000 0.0000
dxy 1 0.0001 0.0001 0.0003 -0.0000
SUM OVER M 0.0005 0.0004 0.0009 0.0000
SUM OVER M+Zeta 4.9994 1.2252 6.2246 3.7742

fz^3 0 0.0000 0.0000 0.0000 0.0000
fxz^2 0 0.0000 0.0000 0.0000 -0.0000
fyz^2 0 0.0000 0.0000 0.0000 -0.0000
fzx^2-zy^2 0 0.0000 0.0000 0.0000 -0.0000
fxyz 0 0.0000 0.0000 0.0000 0.0000
fx^3-3*xy^2 0 0.0000 0.0000 0.0000 -0.0000
f3yx^2-y^3 0 0.0000 0.0000 0.0000 -0.0000
SUM OVER M 0.0000 0.0000 0.0001 0.0000
SUM OVER M+Zeta 0.0000 0.0000 0.0001 0.0000

SUM OVER M+Zeta+L 9.9958 6.0042 16.0000 3.9915

Total Charge on atom: Fe1 16.0000
Total Magnetism on atom: Fe1 3.9915


1 Zeta of Fe2 Spin 1 Spin 2 Sum Diff
s 0 0.8381 0.9437 1.7818 -0.1056
s 1 0.6130 0.7227 1.3357 -0.1097
s 2 0.3234 0.3242 0.6477 -0.0008
s 3 0.0045 0.0058 0.0103 -0.0012
SUM OVER M+Zeta 1.7790 1.9963 3.7754 -0.2173

pz 0 0.1312 0.1306 0.2619 0.0006
px 0 0.1312 0.1306 0.2619 0.0006
py 0 0.1312 0.1306 0.2619 0.0006
SUM OVER M 0.3937 0.3918 0.7856 0.0019
pz 1 0.8688 0.8694 1.7381 -0.0006
px 1 0.8688 0.8694 1.7381 -0.0006
py 1 0.8688 0.8694 1.7381 -0.0006
SUM OVER M 2.6063 2.6081 5.2144 -0.0019
SUM OVER M+Zeta 3.0000 3.0000 5.9999 0.0000

dz^2 0 0.0361 0.9999 1.0360 -0.9637
dxz 0 0.3842 0.9997 1.3839 -0.6156
dyz 0 0.3842 0.9997 1.3839 -0.6156
dx^2-y^2 0 0.0361 0.9999 1.0360 -0.9637
dxy 0 0.3842 0.9997 1.3839 -0.6156
SUM OVER M 1.2248 4.9990 6.2238 -3.7742
dz^2 1 0.0000 0.0000 0.0000 -0.0000
dxz 1 0.0001 0.0001 0.0003 0.0000
dyz 1 0.0001 0.0001 0.0003 0.0000
dx^2-y^2 1 0.0000 0.0000 0.0000 -0.0000
dxy 1 0.0001 0.0001 0.0003 0.0000
SUM OVER M 0.0004 0.0005 0.0009 -0.0000
SUM OVER M+Zeta 1.2252 4.9994 6.2246 -3.7742

fz^3 0 0.0000 0.0000 0.0000 -0.0000
fxz^2 0 0.0000 0.0000 0.0000 0.0000
fyz^2 0 0.0000 0.0000 0.0000 0.0000
fzx^2-zy^2 0 0.0000 0.0000 0.0000 0.0000
fxyz 0 0.0000 0.0000 0.0000 -0.0000
fx^3-3*xy^2 0 0.0000 0.0000 0.0000 0.0000
f3yx^2-y^3 0 0.0000 0.0000 0.0000 0.0000
SUM OVER M 0.0000 0.0000 0.0001 -0.0000
SUM OVER M+Zeta 0.0000 0.0000 0.0001 -0.0000

SUM OVER M+Zeta+L 6.0042 9.9958 16.0000 -3.9915

Total Charge on atom: Fe2 16.0000
Total Magnetism on atom: Fe2 -3.9915


4 changes: 4 additions & 0 deletions tests/02_NAO_Gamma/003_NO_GO_AF_mag/result.ref
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@@ -0,0 +1,4 @@
etotref -6241.136458706423
etotperatomref -3120.5682293532
Compare_mulliken_pass 0
totaltimeref 2.10
6 changes: 3 additions & 3 deletions tests/02_NAO_Gamma/304_NO_GO_FM/INPUT → tests/02_NAO_Gamma/004_NO_GO_FM/INPUT
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Expand Up @@ -11,16 +11,16 @@ gamma_only 1

#Parameters (2.Iteration)
ecutwfc 20
scf_thr 1e-6
scf_nmax 100
scf_thr 1e-6
scf_nmax 100

nspin 2
#Parameters (3.Basis)
basis_type lcao

#Parameters (4.Smearing)
smearing_method gauss
smearing_sigma 0.002
smearing_sigma 0.002

#Parameters (5.Mixing)
mixing_type broyden
Expand Down
0 tests/02_NAO_Gamma/304_NO_GO_AF_atommag/KPT → tests/02_NAO_Gamma/004_NO_GO_FM/KPT
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0 tests/02_NAO_Gamma/304_NO_GO_FM/README → tests/02_NAO_Gamma/004_NO_GO_FM/README
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0 tests/03_NAO_multik/204_NO_KP_FM/STRU → tests/02_NAO_Gamma/004_NO_GO_FM/STRU
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6 changes: 6 additions & 0 deletions tests/02_NAO_Gamma/004_NO_GO_FM/result.ref
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@@ -0,0 +1,6 @@
etotref -6264.354076259108
etotperatomref -3132.1770381296
pointgroupref O_h
spacegroupref O_h
nksibzref 1
totaltimeref 1.26
31 changes: 31 additions & 0 deletions tests/02_NAO_Gamma/005_NO_GO_ocp/INPUT
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@@ -0,0 +1,31 @@
INPUT_PARAMETERS

# General paramters
basis_type lcao
nspin 2
gamma_only 1
symmetry 1
nbands 24
ocp 1
ocp_set 17*1 7*0 15*1 9*0

# SCF parameters
calculation scf
ecutwfc 5
scf_thr 1e-9
scf_nmax 100

# Smearing
smearing_method gauss
smearing_sigma 0.002

# Charge mixing
mixing_type broyden
mixing_beta 0.4
mixing_ndim 15
mixing_gg0 1.5

# Directories
suffix autotest
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
0 tests/02_NAO_Gamma/304_NO_GO_FM/KPT → tests/02_NAO_Gamma/005_NO_GO_ocp/KPT
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