Update 01_PW 02_NAO_Gamma 03_NAO_multik directories (#6979)

* Refactor: Encapsulate timer functionality in timer_wrapper.h

* Refactor timer code and clean_esolver function

1. Remove #ifdef __MPI from timer code, encapsulate in timer_wrapper.h
2. Move ESolver clean logic to after_all_runners method
3. Replace clean_esolver calls with direct delete p_esolver
4. Remove #ifdef __MPI from delete p_esolver
5. Add Cblacs_exit(1) in after_all_runners for LCAO calculations

* reformat of INPUT, replace tab with blank

* rename 44 and 45 directories

* rename 4

* rename 54 55 56

* rename 36 and 37

* update examples 32 33 and 60

* fix bug

* update a few examples

* update examples

* msst

* update examples

* update example

* update

* update

* update a few examples

* update

* update pp

* finish 63 examples in 03_NAO_multik

* Format INPUT files in 03_NAO_multik: replace tabs with spaces and align parameters

* Format INPUT files in 02_NAO_Gamma: replace tabs with spaces and align parameters

* Format INPUT files in 01_PW: replace tabs with spaces and align parameters

* Format all INPUT files in tests: replace tabs with spaces and align parameters

* update exe of abacus

---------

Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>

Author: mohanchen

tests/01_PW/001_PW_UPF100_Al/INPUT

@@ -1,27 +1,27 @@
-INPUT_PARAMETERS
+INPUT_PARAMETERS 
 #Parameters (1.General)
-suffix			autotest
-calculation     scf
+suffix            autotest
+calculation       scf
 
 #nbands			8
-symmetry		1
-pseudo_dir	../../PP_ORB
+symmetry          1
+pseudo_dir        ../../PP_ORB
 
 #Parameters (2.Iteration)
-ecutwfc			30
-scf_thr			1e-9
-scf_nmax		100
+ecutwfc           30
+scf_thr           1e-9
+scf_nmax          100
 
 #Parameters (3.Basis)
-basis_type		pw
-latname         fcc
+basis_type        pw
+latname           fcc
 
 #Parameters (4.Smearing)
-smearing_method	gauss
-smearing_sigma	0.002
+smearing_method   gauss
+smearing_sigma    0.002
 
 #Parameters (5.Mixing)
-mixing_type		broyden
-mixing_beta		0.7
-diago_smooth_ethr 1
-use_k_continuity 1
+mixing_type       broyden
+mixing_beta       0.7
+diago_smooth_ethr  1
+use_k_continuity  1

tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT

@@ -1,31 +1,31 @@
-INPUT_PARAMETERS
+INPUT_PARAMETERS 
 #Parameters (1.General)
-suffix                  autotest
-calculation             scf
-init_wfc		random
-symmetry                0
-latname                 bcc
-nspin                   1
-pseudo_dir              ../../PP_ORB
+suffix            autotest
+calculation       scf
+init_wfc          random
+symmetry          0
+latname           bcc
+nspin             1
+pseudo_dir        ../../PP_ORB
 
 #Parameters (2.Iteration)
-ecutwfc                 10
-scf_thr                 1e-9
-scf_nmax                100
+ecutwfc           10
+scf_thr           1e-9
+scf_nmax          100
 
 #Parameters (3.Basis)
-basis_type             pw
+basis_type        pw
 
 #Parameters (4.Smearing)
-smearing_method        gaussian
-smearing_sigma         0.02
+smearing_method   gaussian
+smearing_sigma    0.02
 
 #parameters (5.Mixing)
-mixing_type            broyden
-mixing_beta            0.7
-mixing_gg0             1.0
+mixing_type       broyden
+mixing_beta       0.7
+mixing_gg0        1.0
 
-cal_force              1
-cal_stress             1
+cal_force         1
+cal_stress        1
 
-pw_seed 1
+pw_seed           1

tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT

@@ -1,36 +1,36 @@
-INPUT_PARAMETERS
+INPUT_PARAMETERS 
 #Parameters (1.General)
-suffix                  autotest
-calculation             scf
-symmetry                0
-latname                 bcc
-nspin                   2
-pseudo_dir              ../../PP_ORB
+suffix            autotest
+calculation       scf
+symmetry          0
+latname           bcc
+nspin             2
+pseudo_dir        ../../PP_ORB
 
 #Parameters (2.Iteration)
-ecutwfc                 8
-ecutrho                 35
-scf_thr                 1e-9
-scf_nmax                50
+ecutwfc           8
+ecutrho           35
+scf_thr           1e-9
+scf_nmax          50
 
 #Parameters (3.Basis)
-basis_type             pw
+basis_type        pw
 
 #Parameters (4.Smearing)
-smearing_method        gaussian
-smearing_sigma         0.02
+smearing_method   gaussian
+smearing_sigma    0.02
 
 #parameters (5.Mixing)
-mixing_type            pulay
-mixing_beta            0.4
-mixing_beta_mag        0.4
-mixing_gg0             1.0
-mixing_gg0_mag         1.0
+mixing_type       pulay
+mixing_beta       0.4
+mixing_beta_mag   0.4
+mixing_gg0        1.0
+mixing_gg0_mag    1.0
 
-pseudo_mesh            1
-pseudo_rcut            10
+pseudo_mesh       1
+pseudo_rcut       10
 
-cal_force              1
-cal_stress             1
+cal_force         1
+cal_stress        1
 
-pw_seed 1
+pw_seed           1

tests/01_PW/004_PW_UPF201_Si/INPUT

@@ -1,25 +1,25 @@
-INPUT_PARAMETERS
+INPUT_PARAMETERS 
 #Parameters (1.General)
-suffix			autotest
-calculation     scf
+suffix            autotest
+calculation       scf
 
-nbands			6
-symmetry		1
-pseudo_dir	../../PP_ORB
+nbands            6
+symmetry          1
+pseudo_dir        ../../PP_ORB
 
 #Parameters (2.Iteration)
-ecutwfc			20
-scf_thr				1e-9
-scf_nmax			100
+ecutwfc           20
+scf_thr           1e-9
+scf_nmax          100
 
 
 #Parameters (3.Basis)
-basis_type		pw
+basis_type        pw
 
 #Parameters (4.Smearing)
-smearing_method		gauss
-smearing_sigma			0.002
+smearing_method   gauss
+smearing_sigma    0.002
 
 #Parameters (5.Mixing)
-mixing_type		broyden
-mixing_beta		0.7
+mixing_type       broyden
+mixing_beta       0.7

tests/01_PW/005_PW_UPF201_UPF100/INPUT

@@ -1,22 +1,22 @@
-INPUT_PARAMETERS
+INPUT_PARAMETERS 
 #Parameters (1.General)
-suffix			autotest
-calculation     	scf
+suffix            autotest
+calculation       scf
 
-nbands			8
-symmetry		1
-pseudo_dir      	../../PP_ORB/
+nbands            8
+symmetry          1
+pseudo_dir        ../../PP_ORB/
 
 #Parameters (2.Iteration)
-ecutwfc			20
+ecutwfc           20
 
 #Parameters (3.Basis)
-basis_type		pw
+basis_type        pw
 
 #Parameters (4.Smearing)
-smearing_method		gauss
-smearing_sigma		0.0074
+smearing_method   gauss
+smearing_sigma    0.0074
 
 #Parameters (5.Mixing)
-mixing_type		broyden
-mixing_beta		0.7
+mixing_type       broyden
+mixing_beta       0.7

tests/01_PW/006_PW_UPF201_Eu/INPUT

@@ -1,18 +1,18 @@
-INPUT_PARAMETERS
-suffix              autotest
-calculation         scf
-ntype               1
-nspin               1
-pseudo_dir          ../../PP_ORB
-symmetry            1
-nbands              10 
+INPUT_PARAMETERS 
+suffix            autotest
+calculation       scf
+ntype             1
+nspin             1
+pseudo_dir        ../../PP_ORB
+symmetry          1
+nbands            10
 
-ecutwfc             20
-scf_thr             1.0e-7  // about iteration
+ecutwfc           20
+scf_thr           1.0e-7 // about iteration
 
-basis_type		pw
-smearing_method            gauss
-smearing_sigma               0.002
+basis_type        pw
+smearing_method   gauss
+smearing_sigma    0.002
 
-mixing_type         broyden       // about charge mixing
-mixing_beta         0.7
+mixing_type       broyden // about charge mixing
+mixing_beta       0.7

tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT

@@ -1,39 +1,39 @@
-INPUT_PARAMETERS
+INPUT_PARAMETERS 
 #Parameters (1.General)
-suffix                  autotest
-calculation             scf
-nbands                  10
-symmetry                0
-latname                 bcc
-nspin                   2
-pseudo_dir              ../../PP_ORB
+suffix            autotest
+calculation       scf
+nbands            10
+symmetry          0
+latname           bcc
+nspin             2
+pseudo_dir        ../../PP_ORB
 
 #Parameters (2.Iteration)
-ecutwfc                 8
-ecutrho                 60
-scf_thr                 1e-9
-scf_nmax                100
+ecutwfc           8
+ecutrho           60
+scf_thr           1e-9
+scf_nmax          100
 
 #Parameters (3.Basis)
-basis_type             pw
+basis_type        pw
 
 #Parameters (4.Smearing)
-smearing_method        gaussian
-smearing_sigma         0.02
+smearing_method   gaussian
+smearing_sigma    0.02
 
 #parameters (5.Mixing)
-mixing_type            pulay
-mixing_beta            0.4
-mixing_beta_mag        0.4
-mixing_gg0             1.0
-mixing_gg0_mag         1.0
+mixing_type       pulay
+mixing_beta       0.4
+mixing_beta_mag   0.4
+mixing_gg0        1.0
+mixing_gg0_mag    1.0
 
-pseudo_mesh            1
-pseudo_rcut            10
+pseudo_mesh       1
+pseudo_rcut       10
 
-cal_force              1
-cal_stress             1
+cal_force         1
+cal_stress        1
 
-kpar                   3
+kpar              3
 
-pw_seed 1
+pw_seed           1

tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT

@@ -1,32 +1,32 @@
-INPUT_PARAMETERS
+INPUT_PARAMETERS 
 #Parameters (1.General)
-suffix                  autotest
-calculation             scf
-nbands                  12
-symmetry                1
-latname                 fcc
-pseudo_dir              ../../PP_ORB
-pw_seed                 1
+suffix            autotest
+calculation       scf
+nbands            12
+symmetry          1
+latname           fcc
+pseudo_dir        ../../PP_ORB
+pw_seed           1
 
 #Parameters (2.Iteration)
-ecutwfc                 5
-ecutrho                 100
-scf_thr                 1e-9
-scf_nmax                100
+ecutwfc           5
+ecutrho           100
+scf_thr           1e-9
+scf_nmax          100
 
 #Parameters (3.Basis)
-basis_type             pw
+basis_type        pw
 
 #Parameters (4.Smearing)
-smearing_method        gaussian
-smearing_sigma         0.02
+smearing_method   gaussian
+smearing_sigma    0.02
 
 #parameters (5.Mixing)
-mixing_type            pulay
-mixing_beta            0.4
+mixing_type       pulay
+mixing_beta       0.4
 
-pseudo_mesh            1
-pseudo_rcut            10
+pseudo_mesh       1
+pseudo_rcut       10
 
-cal_force              1
-cal_stress             1
+cal_force         1
+cal_stress        1