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abacus_fixer
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Format all INPUT files in tests: replace tabs with spaces and align parameters
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Lines changed: 5123 additions & 5149 deletions

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‎tests/03_NAO_multik/md_out_syns/INPUT‎

Lines changed: 22 additions & 22 deletions
Original file line numberDiff line numberDiff line change
@@ -1,32 +1,32 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (General)
3-
suffix autotest
3+
suffix autotest
44

5-
nbands 8
6-
calculation md
5+
nbands 8
6+
calculation md
77

88
#Parameters (Accuracy)
9-
ecutwfc 10
10-
scf_nmax 50
11-
scf_thr 1.0e-6
9+
ecutwfc 10
10+
scf_nmax 50
11+
scf_thr 1.0e-6
1212

13-
basis_type lcao
14-
md_nstep 2
13+
basis_type lcao
14+
md_nstep 2
1515

16-
cal_stress 1
17-
cal_force 1
16+
cal_stress 1
17+
cal_force 1
1818

19-
smearing_method gaussian
20-
smearing_sigma 0.002
21-
mixing_type broyden
22-
mixing_beta 0.7
19+
smearing_method gaussian
20+
smearing_sigma 0.002
21+
mixing_type broyden
22+
mixing_beta 0.7
2323

24-
md_tfirst 10
25-
md_tfreq 0.1
26-
init_vel 1
27-
cal_syns 1
24+
md_tfirst 10
25+
md_tfreq 0.1
26+
init_vel 1
27+
cal_syns 1
2828

29-
chg_extrap first-order
29+
chg_extrap first-order
3030

31-
pseudo_dir ../../PP_ORB
32-
orbital_dir ../../PP_ORB
31+
pseudo_dir ../../PP_ORB
32+
orbital_dir ../../PP_ORB

‎tests/03_NAO_multik/nscf_out_pot1/INPUT‎

Lines changed: 17 additions & 17 deletions
Original file line numberDiff line numberDiff line change
@@ -1,28 +1,28 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (1.General)
3-
suffix autotest
4-
calculation nscf
3+
suffix autotest
4+
calculation nscf
55

6-
nbands 6
7-
symmetry 1
8-
out_pot 1 5
6+
nbands 6
7+
symmetry 1
8+
out_pot 1 5
99

1010
#Parameters (2.Iteration)
11-
ecutwfc 5
12-
scf_thr 1e-6
13-
scf_nmax 100
11+
ecutwfc 5
12+
scf_thr 1e-6
13+
scf_nmax 100
1414

1515
#Parameters (3.Basis)
16-
basis_type lcao
16+
basis_type lcao
1717

1818
#Parameters (4.Smearing)
19-
smearing_method gauss
20-
smearing_sigma 0.002
19+
smearing_method gauss
20+
smearing_sigma 0.002
2121

2222
#Parameters (5.Mixing)
23-
mixing_type broyden
24-
mixing_beta 0.3
23+
mixing_type broyden
24+
mixing_beta 0.3
2525

26-
read_file_dir ./
27-
pseudo_dir ../../PP_ORB
28-
orbital_dir ../../PP_ORB
26+
read_file_dir ./
27+
pseudo_dir ../../PP_ORB
28+
orbital_dir ../../PP_ORB

‎tests/03_NAO_multik/scf_in_dmr_GaAs/INPUT‎

Lines changed: 19 additions & 19 deletions
Original file line numberDiff line numberDiff line change
@@ -1,27 +1,27 @@
1-
INPUT_PARAMETERS
2-
suffix autotest
3-
pseudo_dir ../../PP_ORB
4-
orbital_dir ../../PP_ORB
1+
INPUT_PARAMETERS
2+
suffix autotest
3+
pseudo_dir ../../PP_ORB
4+
orbital_dir ../../PP_ORB
55

6-
gamma_only 0
6+
gamma_only 0
77

8-
calculation scf
9-
symmetry 0
8+
calculation scf
9+
symmetry 0
1010

11-
smearing_method gaussian
12-
smearing_sigma 0.001
11+
smearing_method gaussian
12+
smearing_sigma 0.001
1313

14-
ecutwfc 5
15-
scf_thr 1e-8
16-
scf_nmax 100
14+
ecutwfc 5
15+
scf_thr 1e-8
16+
scf_nmax 100
1717

1818
#Parameters (LCAO)
19-
basis_type lcao
20-
ks_solver scalapack_gvx
19+
basis_type lcao
20+
ks_solver scalapack_gvx
2121
#out_dmr 1
22-
init_chg dm
23-
read_file_dir ./
22+
init_chg dm
23+
read_file_dir ./
2424

25-
cal_force 1
26-
cal_stress 1
27-
force_thr_ev 0.001
25+
cal_force 1
26+
cal_stress 1
27+
force_thr_ev 0.001

‎tests/03_NAO_multik/scf_in_dmr_Si/INPUT‎

Lines changed: 22 additions & 22 deletions
Original file line numberDiff line numberDiff line change
@@ -1,36 +1,36 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (1.General)
3-
suffix autotest
4-
calculation scf
3+
suffix autotest
4+
calculation scf
55

6-
nbands 6
7-
symmetry 0
8-
pseudo_dir ../../PP_ORB
9-
orbital_dir ../../PP_ORB
10-
gamma_only 0
6+
nbands 6
7+
symmetry 0
8+
pseudo_dir ../../PP_ORB
9+
orbital_dir ../../PP_ORB
10+
gamma_only 0
1111

1212
#Parameters (2.Iteration)
13-
ecutwfc 5
14-
scf_thr 1e-8
15-
scf_nmax 100
13+
ecutwfc 5
14+
scf_thr 1e-8
15+
scf_nmax 100
1616

1717

1818
#Parameters (3.Basis)
19-
basis_type lcao
19+
basis_type lcao
2020

2121
#Parameters (4.Smearing)
22-
smearing_method gauss
23-
smearing_sigma 0.002
24-
init_chg dm
22+
smearing_method gauss
23+
smearing_sigma 0.002
24+
init_chg dm
2525
#out_dmr 1
26-
read_file_dir ./
26+
read_file_dir ./
2727

2828
#Parameters (5.Mixing)
29-
mixing_type broyden
30-
mixing_beta 0.7
31-
mixing_gg0 1.5
29+
mixing_type broyden
30+
mixing_beta 0.7
31+
mixing_gg0 1.5
3232

33-
ks_solver scalapack_gvx
33+
ks_solver scalapack_gvx
3434

35-
cal_force 1
36-
cal_stress 1
35+
cal_force 1
36+
cal_stress 1

‎tests/03_NAO_multik/scf_in_dmr_Si_spin2_hasbug/INPUT‎

Lines changed: 23 additions & 23 deletions
Original file line numberDiff line numberDiff line change
@@ -1,37 +1,37 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (1.General)
3-
suffix autotest
4-
calculation scf
3+
suffix autotest
4+
calculation scf
55

6-
nbands 6
7-
symmetry 0
8-
pseudo_dir ../../PP_ORB
9-
orbital_dir ../../PP_ORB
10-
gamma_only 0
6+
nbands 6
7+
symmetry 0
8+
pseudo_dir ../../PP_ORB
9+
orbital_dir ../../PP_ORB
10+
gamma_only 0
1111

1212
#Parameters (2.Iteration)
13-
ecutwfc 5
14-
scf_thr 1e-8
15-
scf_nmax 100
13+
ecutwfc 5
14+
scf_thr 1e-8
15+
scf_nmax 100
1616

1717

1818
#Parameters (3.Basis)
19-
basis_type lcao
19+
basis_type lcao
2020

2121
#Parameters (4.Smearing)
22-
smearing_method gauss
23-
smearing_sigma 0.002
24-
nspin 2
25-
init_chg dm
22+
smearing_method gauss
23+
smearing_sigma 0.002
24+
nspin 2
25+
init_chg dm
2626
#out_dmr 1
27-
read_file_dir ./
27+
read_file_dir ./
2828

2929
#Parameters (5.Mixing)
30-
mixing_type broyden
31-
mixing_beta 0.7
32-
mixing_gg0 1.5
30+
mixing_type broyden
31+
mixing_beta 0.7
32+
mixing_gg0 1.5
3333

34-
ks_solver scalapack_gvx
34+
ks_solver scalapack_gvx
3535

36-
cal_force 1
37-
cal_stress 1
36+
cal_force 1
37+
cal_stress 1

‎tests/03_NAO_multik/scf_out_chg_pot1/INPUT‎

Lines changed: 16 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -1,22 +1,22 @@
1-
INPUT_PARAMETERS
2-
suffix autotest
3-
pseudo_dir ../../PP_ORB
4-
orbital_dir ../../PP_ORB
1+
INPUT_PARAMETERS
2+
suffix autotest
3+
pseudo_dir ../../PP_ORB
4+
orbital_dir ../../PP_ORB
55

6-
gamma_only 0
6+
gamma_only 0
77

8-
calculation scf
9-
symmetry 0
8+
calculation scf
9+
symmetry 0
1010

11-
ecutwfc 5
12-
scf_thr 1e-6
13-
scf_nmax 100
11+
ecutwfc 5
12+
scf_thr 1e-6
13+
scf_nmax 100
1414

1515
#Parameters (LCAO)
16-
basis_type lcao
17-
ks_solver scalapack_gvx
18-
out_chg 2 5 // 2 outputs the initial charge density
19-
out_pot 1 5
16+
basis_type lcao
17+
ks_solver scalapack_gvx
18+
out_chg 2 5 // 2 outputs the initial charge density
19+
out_pot 1 5
2020

21-
cal_force 1
22-
cal_stress 1
21+
cal_force 1
22+
cal_stress 1

‎tests/03_NAO_multik/scf_out_chg_tau/INPUT‎

Lines changed: 21 additions & 21 deletions
Original file line numberDiff line numberDiff line change
@@ -1,33 +1,33 @@
1-
INPUT_PARAMETERS
1+
INPUT_PARAMETERS
22
#Parameters (1.General)
3-
suffix autotest
4-
calculation scf
3+
suffix autotest
4+
calculation scf
55

6-
nbands 6
7-
symmetry 0
8-
pseudo_dir ../../PP_ORB
9-
orbital_dir ../../PP_ORB
10-
gamma_only 0
6+
nbands 6
7+
symmetry 0
8+
pseudo_dir ../../PP_ORB
9+
orbital_dir ../../PP_ORB
10+
gamma_only 0
1111

1212
#Parameters (2.Iteration)
13-
ecutwfc 10
14-
scf_thr 1e-4
15-
scf_nmax 100
13+
ecutwfc 10
14+
scf_thr 1e-4
15+
scf_nmax 100
1616

17-
out_chg 1
18-
dft_functional scan
17+
out_chg 1
18+
dft_functional scan
1919

2020
#Parameters (3.Basis)
21-
basis_type lcao
21+
basis_type lcao
2222

2323
#Parameters (4.Smearing)
24-
smearing_method gauss
25-
smearing_sigma 0.002
24+
smearing_method gauss
25+
smearing_sigma 0.002
2626

2727
#Parameters (5.Mixing)
28-
mixing_type broyden
29-
mixing_beta 0.7
30-
mixing_gg0 0.0
28+
mixing_type broyden
29+
mixing_beta 0.7
30+
mixing_gg0 0.0
3131

32-
cal_force 1
33-
cal_stress 1
32+
cal_force 1
33+
cal_stress 1

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