deepmodeling · mohanchen · May 5, 2025 · May 3, 2025 · May 3, 2025 · May 3, 2025
diff --git a/.github/workflows/cuda.yml b/.github/workflows/cuda.yml
@@ -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

diff --git a/tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/INPUT → tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/INPUT b/tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/INPUT → tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/INPUT
diff --git a/tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/KPT → tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/KPT b/tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/KPT → tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/KPT
diff --git a/tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/README → tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/README b/tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/README → tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/README
diff --git a/tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/STRU → tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/STRU b/tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/STRU → tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/STRU
diff --git a/...2_NAO_Gamma/301_NO_GO_15_CF_CS/result.ref → ...2_NAO_Gamma/001_NO_GO_15_CF_CS/result.ref b/...2_NAO_Gamma/301_NO_GO_15_CF_CS/result.ref → ...2_NAO_Gamma/001_NO_GO_15_CF_CS/result.ref
diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF/INPUT → tests/02_NAO_Gamma/002_NO_GO_AF/INPUT b/tests/02_NAO_Gamma/304_NO_GO_AF/INPUT → tests/02_NAO_Gamma/002_NO_GO_AF/INPUT
@@ -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
@@ -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
diff --git a/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/KPT → tests/02_NAO_Gamma/002_NO_GO_AF/KPT b/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/KPT → tests/02_NAO_Gamma/002_NO_GO_AF/KPT
diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF/README → tests/02_NAO_Gamma/002_NO_GO_AF/README b/tests/02_NAO_Gamma/304_NO_GO_AF/README → tests/02_NAO_Gamma/002_NO_GO_AF/README
diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF/STRU → tests/02_NAO_Gamma/002_NO_GO_AF/STRU b/tests/02_NAO_Gamma/304_NO_GO_AF/STRU → tests/02_NAO_Gamma/002_NO_GO_AF/STRU
@@ -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

diff --git a/tests/02_NAO_Gamma/002_NO_GO_AF/result.ref b/tests/02_NAO_Gamma/002_NO_GO_AF/result.ref
@@ -0,0 +1,3 @@
+etotref -6242.923986554839
+etotperatomref -3121.4619932774
+totaltimeref 1.67
diff --git a/tests/02_NAO_Gamma/003_NO_GO_AF_mag/INPUT b/tests/02_NAO_Gamma/003_NO_GO_AF_mag/INPUT
@@ -0,0 +1,34 @@
+INPUT_PARAMETERS
+calculation    scf
+ecutwfc        10
+scf_thr        1.0e-6
+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
diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF/KPT → tests/02_NAO_Gamma/003_NO_GO_AF_mag/KPT b/tests/02_NAO_Gamma/304_NO_GO_AF/KPT → tests/02_NAO_Gamma/003_NO_GO_AF_mag/KPT
diff --git a/tests/02_NAO_Gamma/003_NO_GO_AF_mag/README b/tests/02_NAO_Gamma/003_NO_GO_AF_mag/README
@@ -0,0 +1 @@
+anti-ferromagnetic Fe2, test Mulliken charge
diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/STRU → tests/02_NAO_Gamma/003_NO_GO_AF_mag/STRU b/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/STRU → tests/02_NAO_Gamma/003_NO_GO_AF_mag/STRU
@@ -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

diff --git a/tests/02_NAO_Gamma/003_NO_GO_AF_mag/mulliken.txt.ref b/tests/02_NAO_Gamma/003_NO_GO_AF_mag/mulliken.txt.ref
@@ -0,0 +1,100 @@
+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
+
+
diff --git a/tests/02_NAO_Gamma/003_NO_GO_AF_mag/result.ref b/tests/02_NAO_Gamma/003_NO_GO_AF_mag/result.ref
@@ -0,0 +1,4 @@
+etotref -6241.136458873133
+etotperatomref -3120.5682294366
+Compare_mulliken_pass 0
+totaltimeref 1.78
diff --git a/tests/02_NAO_Gamma/304_NO_GO_FM/INPUT → tests/02_NAO_Gamma/004_NO_GO_FM/INPUT b/tests/02_NAO_Gamma/304_NO_GO_FM/INPUT → tests/02_NAO_Gamma/004_NO_GO_FM/INPUT
@@ -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

diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/KPT → tests/02_NAO_Gamma/004_NO_GO_FM/KPT b/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/KPT → tests/02_NAO_Gamma/004_NO_GO_FM/KPT
diff --git a/tests/02_NAO_Gamma/304_NO_GO_FM/README → tests/02_NAO_Gamma/004_NO_GO_FM/README b/tests/02_NAO_Gamma/304_NO_GO_FM/README → tests/02_NAO_Gamma/004_NO_GO_FM/README
diff --git a/tests/02_NAO_Gamma/304_NO_GO_FM/STRU → tests/02_NAO_Gamma/004_NO_GO_FM/STRU b/tests/02_NAO_Gamma/304_NO_GO_FM/STRU → tests/02_NAO_Gamma/004_NO_GO_FM/STRU
@@ -2,7 +2,7 @@ ATOMIC_SPECIES
 Fe 1.000 Fe_ONCV_PBE-1.0.upf
 
 NUMERICAL_ORBITAL
-Fe_gga_9au_100Ry_4s2p2d1f.orb
+Fe_gga_6au_100Ry_4s2p2d1f.orb
 
 LATTICE_CONSTANT
 6

diff --git a/tests/02_NAO_Gamma/004_NO_GO_FM/result.ref b/tests/02_NAO_Gamma/004_NO_GO_FM/result.ref
@@ -0,0 +1,6 @@
+etotref -6264.354076259108
+etotperatomref -3132.1770381296
+pointgroupref O_h
+spacegroupref O_h
+nksibzref 1
+totaltimeref 1.26
diff --git a/tests/02_NAO_Gamma/005_NO_GO_ocp/INPUT b/tests/02_NAO_Gamma/005_NO_GO_ocp/INPUT
@@ -0,0 +1,31 @@
+INPUT_PARAMETERS
+
+# General paramters
+basis_type  lcao
+nspin       2
+gamma_only  1
+symmetry    1
+nbands      24
+ocp         1
+ocp_set     32*1 16*0
+
+# SCF parameters
+calculation scf
+ecutwfc     5
+scf_thr     1e-8
+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
diff --git a/tests/02_NAO_Gamma/304_NO_GO_FM/KPT → tests/02_NAO_Gamma/005_NO_GO_ocp/KPT b/tests/02_NAO_Gamma/304_NO_GO_FM/KPT → tests/02_NAO_Gamma/005_NO_GO_ocp/KPT
diff --git a/tests/02_NAO_Gamma/304_NO_GO_ocp/README → tests/02_NAO_Gamma/005_NO_GO_ocp/README b/tests/02_NAO_Gamma/304_NO_GO_ocp/README → tests/02_NAO_Gamma/005_NO_GO_ocp/README
diff --git a/tests/02_NAO_Gamma/304_NO_GO_ocp/STRU → tests/02_NAO_Gamma/005_NO_GO_ocp/STRU b/tests/02_NAO_Gamma/304_NO_GO_ocp/STRU → tests/02_NAO_Gamma/005_NO_GO_ocp/STRU
@@ -2,7 +2,7 @@ ATOMIC_SPECIES
 Fe 1.000 Fe_ONCV_PBE-1.0.upf
 
 NUMERICAL_ORBITAL
-Fe_gga_9au_100Ry_4s2p2d1f.orb
+Fe_gga_6au_100Ry_4s2p2d1f.orb
 
 LATTICE_CONSTANT
 6

diff --git a/tests/02_NAO_Gamma/005_NO_GO_ocp/result.ref b/tests/02_NAO_Gamma/005_NO_GO_ocp/result.ref
@@ -0,0 +1,6 @@
+etotref -6184.101352681035
+etotperatomref -3092.0506763405
+pointgroupref O_h
+spacegroupref O_h
+nksibzref 1
+totaltimeref 0.84
diff --git a/tests/02_NAO_Gamma/307_NO_GO_OH/INPUT → tests/02_NAO_Gamma/006_NO_GO_OH/INPUT b/tests/02_NAO_Gamma/307_NO_GO_OH/INPUT → tests/02_NAO_Gamma/006_NO_GO_OH/INPUT
diff --git a/tests/02_NAO_Gamma/304_NO_GO_ocp/KPT → tests/02_NAO_Gamma/006_NO_GO_OH/KPT b/tests/02_NAO_Gamma/304_NO_GO_ocp/KPT → tests/02_NAO_Gamma/006_NO_GO_OH/KPT
diff --git a/tests/02_NAO_Gamma/307_NO_GO_OH/README → tests/02_NAO_Gamma/006_NO_GO_OH/README b/tests/02_NAO_Gamma/307_NO_GO_OH/README → tests/02_NAO_Gamma/006_NO_GO_OH/README
diff --git a/tests/02_NAO_Gamma/307_NO_GO_OH/STRU → tests/02_NAO_Gamma/006_NO_GO_OH/STRU b/tests/02_NAO_Gamma/307_NO_GO_OH/STRU → tests/02_NAO_Gamma/006_NO_GO_OH/STRU
diff --git a/tests/02_NAO_Gamma/307_NO_GO_OH/data-0-H.ref → tests/02_NAO_Gamma/006_NO_GO_OH/data-0-H.ref b/tests/02_NAO_Gamma/307_NO_GO_OH/data-0-H.ref → tests/02_NAO_Gamma/006_NO_GO_OH/data-0-H.ref
diff --git a/tests/02_NAO_Gamma/307_NO_GO_OH/data-0-S.ref → tests/02_NAO_Gamma/006_NO_GO_OH/data-0-S.ref b/tests/02_NAO_Gamma/307_NO_GO_OH/data-0-S.ref → tests/02_NAO_Gamma/006_NO_GO_OH/data-0-S.ref
diff --git a/tests/02_NAO_Gamma/307_NO_GO_OH/result.ref → tests/02_NAO_Gamma/006_NO_GO_OH/result.ref b/tests/02_NAO_Gamma/307_NO_GO_OH/result.ref → tests/02_NAO_Gamma/006_NO_GO_OH/result.ref
diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/INPUT → tests/02_NAO_Gamma/007_NO_GO_OXC/INPUT b/tests/02_NAO_Gamma/307_NO_GO_OXC/INPUT → tests/02_NAO_Gamma/007_NO_GO_OXC/INPUT
diff --git a/tests/02_NAO_Gamma/307_NO_GO_OH/KPT → tests/02_NAO_Gamma/007_NO_GO_OXC/KPT b/tests/02_NAO_Gamma/307_NO_GO_OH/KPT → tests/02_NAO_Gamma/007_NO_GO_OXC/KPT
diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/README → tests/02_NAO_Gamma/007_NO_GO_OXC/README b/tests/02_NAO_Gamma/307_NO_GO_OXC/README → tests/02_NAO_Gamma/007_NO_GO_OXC/README
diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/STRU → tests/02_NAO_Gamma/007_NO_GO_OXC/STRU b/tests/02_NAO_Gamma/307_NO_GO_OXC/STRU → tests/02_NAO_Gamma/007_NO_GO_OXC/STRU
diff --git a/...2_NAO_Gamma/307_NO_GO_OXC/Vxc_R_spin0.ref → ...2_NAO_Gamma/007_NO_GO_OXC/Vxc_R_spin0.ref b/...2_NAO_Gamma/307_NO_GO_OXC/Vxc_R_spin0.ref → ...2_NAO_Gamma/007_NO_GO_OXC/Vxc_R_spin0.ref
diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/k-0-Vxc.ref → tests/02_NAO_Gamma/007_NO_GO_OXC/k-0-Vxc.ref b/tests/02_NAO_Gamma/307_NO_GO_OXC/k-0-Vxc.ref → tests/02_NAO_Gamma/007_NO_GO_OXC/k-0-Vxc.ref
diff --git a/...2_NAO_Gamma/307_NO_GO_OXC/kinetic_out.ref → ...2_NAO_Gamma/007_NO_GO_OXC/kinetic_out.ref b/...2_NAO_Gamma/307_NO_GO_OXC/kinetic_out.ref → ...2_NAO_Gamma/007_NO_GO_OXC/kinetic_out.ref
diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/result.ref → tests/02_NAO_Gamma/007_NO_GO_OXC/result.ref b/tests/02_NAO_Gamma/307_NO_GO_OXC/result.ref → tests/02_NAO_Gamma/007_NO_GO_OXC/result.ref
diff --git a/..._NAO_Gamma/307_NO_GO_OXC/vhartree_out.ref → ..._NAO_Gamma/007_NO_GO_OXC/vhartree_out.ref b/..._NAO_Gamma/307_NO_GO_OXC/vhartree_out.ref → ..._NAO_Gamma/007_NO_GO_OXC/vhartree_out.ref
diff --git a/...NAO_Gamma/307_NO_GO_OXC/vpp_local_out.ref → ...NAO_Gamma/007_NO_GO_OXC/vpp_local_out.ref b/...NAO_Gamma/307_NO_GO_OXC/vpp_local_out.ref → ...NAO_Gamma/007_NO_GO_OXC/vpp_local_out.ref
diff --git a/..._Gamma/307_NO_GO_OXC/vpp_nonlocal_out.ref → ..._Gamma/007_NO_GO_OXC/vpp_nonlocal_out.ref b/..._Gamma/307_NO_GO_OXC/vpp_nonlocal_out.ref → ..._Gamma/007_NO_GO_OXC/vpp_nonlocal_out.ref
diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/vxc_out.ref → tests/02_NAO_Gamma/007_NO_GO_OXC/vxc_out.ref b/tests/02_NAO_Gamma/307_NO_GO_OXC/vxc_out.ref → tests/02_NAO_Gamma/007_NO_GO_OXC/vxc_out.ref
diff --git a/tests/02_NAO_Gamma/308_NO_GO_CF_RE/INPUT → tests/02_NAO_Gamma/008_NO_GO_CF_RE/INPUT b/tests/02_NAO_Gamma/308_NO_GO_CF_RE/INPUT → tests/02_NAO_Gamma/008_NO_GO_CF_RE/INPUT
diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/KPT → tests/02_NAO_Gamma/008_NO_GO_CF_RE/KPT b/tests/02_NAO_Gamma/307_NO_GO_OXC/KPT → tests/02_NAO_Gamma/008_NO_GO_CF_RE/KPT
diff --git a/tests/02_NAO_Gamma/308_NO_GO_CF_RE/README → tests/02_NAO_Gamma/008_NO_GO_CF_RE/README b/tests/02_NAO_Gamma/308_NO_GO_CF_RE/README → tests/02_NAO_Gamma/008_NO_GO_CF_RE/README
diff --git a/tests/02_NAO_Gamma/308_NO_GO_CF_RE/STRU → tests/02_NAO_Gamma/008_NO_GO_CF_RE/STRU b/tests/02_NAO_Gamma/308_NO_GO_CF_RE/STRU → tests/02_NAO_Gamma/008_NO_GO_CF_RE/STRU
diff --git a/...s/02_NAO_Gamma/308_NO_GO_CF_RE/result.ref → ...s/02_NAO_Gamma/008_NO_GO_CF_RE/result.ref b/...s/02_NAO_Gamma/308_NO_GO_CF_RE/result.ref → ...s/02_NAO_Gamma/008_NO_GO_CF_RE/result.ref
diff --git a/tests/02_NAO_Gamma/308_NO_GO_CS_CR/INPUT → tests/02_NAO_Gamma/009_NO_GO_CS_CR/INPUT b/tests/02_NAO_Gamma/308_NO_GO_CS_CR/INPUT → tests/02_NAO_Gamma/009_NO_GO_CS_CR/INPUT
diff --git a/tests/02_NAO_Gamma/308_NO_GO_CF_RE/KPT → tests/02_NAO_Gamma/009_NO_GO_CS_CR/KPT b/tests/02_NAO_Gamma/308_NO_GO_CF_RE/KPT → tests/02_NAO_Gamma/009_NO_GO_CS_CR/KPT
diff --git a/tests/02_NAO_Gamma/308_NO_GO_CS_CR/README → tests/02_NAO_Gamma/009_NO_GO_CS_CR/README b/tests/02_NAO_Gamma/308_NO_GO_CS_CR/README → tests/02_NAO_Gamma/009_NO_GO_CS_CR/README
diff --git a/tests/02_NAO_Gamma/308_NO_GO_CS_CR/STRU → tests/02_NAO_Gamma/009_NO_GO_CS_CR/STRU b/tests/02_NAO_Gamma/308_NO_GO_CS_CR/STRU → tests/02_NAO_Gamma/009_NO_GO_CS_CR/STRU
diff --git a/...s/02_NAO_Gamma/308_NO_GO_CS_CR/result.ref → ...s/02_NAO_Gamma/009_NO_GO_CS_CR/result.ref b/...s/02_NAO_Gamma/308_NO_GO_CS_CR/result.ref → ...s/02_NAO_Gamma/009_NO_GO_CS_CR/result.ref
diff --git a/tests/02_NAO_Gamma/308_NO_GO_RE_MB/INPUT → tests/02_NAO_Gamma/010_NO_GO_RE_MB/INPUT b/tests/02_NAO_Gamma/308_NO_GO_RE_MB/INPUT → tests/02_NAO_Gamma/010_NO_GO_RE_MB/INPUT
diff --git a/tests/02_NAO_Gamma/308_NO_GO_CS_CR/KPT → tests/02_NAO_Gamma/010_NO_GO_RE_MB/KPT b/tests/02_NAO_Gamma/308_NO_GO_CS_CR/KPT → tests/02_NAO_Gamma/010_NO_GO_RE_MB/KPT
diff --git a/tests/02_NAO_Gamma/308_NO_GO_RE_MB/README → tests/02_NAO_Gamma/010_NO_GO_RE_MB/README b/tests/02_NAO_Gamma/308_NO_GO_RE_MB/README → tests/02_NAO_Gamma/010_NO_GO_RE_MB/README
diff --git a/tests/02_NAO_Gamma/308_NO_GO_RE_MB/STRU → tests/02_NAO_Gamma/010_NO_GO_RE_MB/STRU b/tests/02_NAO_Gamma/308_NO_GO_RE_MB/STRU → tests/02_NAO_Gamma/010_NO_GO_RE_MB/STRU
diff --git a/...s/02_NAO_Gamma/308_NO_GO_RE_MB/result.ref → ...s/02_NAO_Gamma/010_NO_GO_RE_MB/result.ref b/...s/02_NAO_Gamma/308_NO_GO_RE_MB/result.ref → ...s/02_NAO_Gamma/010_NO_GO_RE_MB/result.ref
diff --git a/...s/02_NAO_Gamma/311_NO_GO_elec_minus/INPUT → ...s/02_NAO_Gamma/011_NO_GO_elec_minus/INPUT b/...s/02_NAO_Gamma/311_NO_GO_elec_minus/INPUT → ...s/02_NAO_Gamma/011_NO_GO_elec_minus/INPUT
diff --git a/tests/02_NAO_Gamma/308_NO_GO_RE_MB/KPT → tests/02_NAO_Gamma/011_NO_GO_elec_minus/KPT b/tests/02_NAO_Gamma/308_NO_GO_RE_MB/KPT → tests/02_NAO_Gamma/011_NO_GO_elec_minus/KPT
diff --git a/.../02_NAO_Gamma/311_NO_GO_elec_minus/README → .../02_NAO_Gamma/011_NO_GO_elec_minus/README b/.../02_NAO_Gamma/311_NO_GO_elec_minus/README → .../02_NAO_Gamma/011_NO_GO_elec_minus/README
diff --git a/tests/02_NAO_Gamma/311_NO_GO_elec_minus/STRU → tests/02_NAO_Gamma/011_NO_GO_elec_minus/STRU b/tests/02_NAO_Gamma/311_NO_GO_elec_minus/STRU → tests/02_NAO_Gamma/011_NO_GO_elec_minus/STRU
diff --git a/...NAO_Gamma/311_NO_GO_elec_minus/result.ref → ...NAO_Gamma/011_NO_GO_elec_minus/result.ref b/...NAO_Gamma/311_NO_GO_elec_minus/result.ref → ...NAO_Gamma/011_NO_GO_elec_minus/result.ref
diff --git a/...2_NAO_Gamma/311_NO_GO_S2_elec_minus/INPUT → ...2_NAO_Gamma/012_NO_GO_S2_elec_minus/INPUT b/...2_NAO_Gamma/311_NO_GO_S2_elec_minus/INPUT → ...2_NAO_Gamma/012_NO_GO_S2_elec_minus/INPUT
diff --git a/.../02_NAO_Gamma/311_NO_GO_S2_elec_minus/KPT → .../02_NAO_Gamma/012_NO_GO_S2_elec_minus/KPT b/.../02_NAO_Gamma/311_NO_GO_S2_elec_minus/KPT → .../02_NAO_Gamma/012_NO_GO_S2_elec_minus/KPT
diff --git a/..._NAO_Gamma/311_NO_GO_S2_elec_minus/README → ..._NAO_Gamma/012_NO_GO_S2_elec_minus/README b/..._NAO_Gamma/311_NO_GO_S2_elec_minus/README → ..._NAO_Gamma/012_NO_GO_S2_elec_minus/README
diff --git a/...02_NAO_Gamma/311_NO_GO_S2_elec_minus/STRU → ...02_NAO_Gamma/012_NO_GO_S2_elec_minus/STRU b/...02_NAO_Gamma/311_NO_GO_S2_elec_minus/STRU → ...02_NAO_Gamma/012_NO_GO_S2_elec_minus/STRU
diff --git a/..._Gamma/311_NO_GO_S2_elec_minus/result.ref → ..._Gamma/012_NO_GO_S2_elec_minus/result.ref b/..._Gamma/311_NO_GO_S2_elec_minus/result.ref → ..._Gamma/012_NO_GO_S2_elec_minus/result.ref
diff --git a/tests/02_NAO_Gamma/312_NO_GO_get_wf/INPUT → tests/02_NAO_Gamma/013_NO_GO_get_wf/INPUT b/tests/02_NAO_Gamma/312_NO_GO_get_wf/INPUT → tests/02_NAO_Gamma/013_NO_GO_get_wf/INPUT
diff --git a/tests/02_NAO_Gamma/311_NO_GO_elec_minus/KPT → tests/02_NAO_Gamma/013_NO_GO_get_wf/KPT b/tests/02_NAO_Gamma/311_NO_GO_elec_minus/KPT → tests/02_NAO_Gamma/013_NO_GO_get_wf/KPT
diff --git a/tests/02_NAO_Gamma/312_NO_GO_get_wf/README → tests/02_NAO_Gamma/013_NO_GO_get_wf/README b/tests/02_NAO_Gamma/312_NO_GO_get_wf/README → tests/02_NAO_Gamma/013_NO_GO_get_wf/README
diff --git a/tests/02_NAO_Gamma/312_NO_GO_get_wf/STRU → tests/02_NAO_Gamma/013_NO_GO_get_wf/STRU b/tests/02_NAO_Gamma/312_NO_GO_get_wf/STRU → tests/02_NAO_Gamma/013_NO_GO_get_wf/STRU
diff --git a/...Gamma/312_NO_GO_get_wf/WFC_NAO_GAMMA1.txt → ...Gamma/013_NO_GO_get_wf/WFC_NAO_GAMMA1.txt b/...Gamma/312_NO_GO_get_wf/WFC_NAO_GAMMA1.txt → ...Gamma/013_NO_GO_get_wf/WFC_NAO_GAMMA1.txt
diff --git a/...Gamma/312_NO_GO_get_wf/WFC_NAO_GAMMA2.txt → ...Gamma/013_NO_GO_get_wf/WFC_NAO_GAMMA2.txt b/...Gamma/312_NO_GO_get_wf/WFC_NAO_GAMMA2.txt → ...Gamma/013_NO_GO_get_wf/WFC_NAO_GAMMA2.txt
diff --git a/.../02_NAO_Gamma/312_NO_GO_get_wf/result.ref → .../02_NAO_Gamma/013_NO_GO_get_wf/result.ref b/.../02_NAO_Gamma/312_NO_GO_get_wf/result.ref → .../02_NAO_Gamma/013_NO_GO_get_wf/result.ref
diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_file/INPUT → tests/02_NAO_Gamma/014_NO_GO_wfc_file/INPUT b/tests/02_NAO_Gamma/312_NO_GO_wfc_file/INPUT → tests/02_NAO_Gamma/014_NO_GO_wfc_file/INPUT
diff --git a/tests/02_NAO_Gamma/312_NO_GO_get_wf/KPT → tests/02_NAO_Gamma/014_NO_GO_wfc_file/KPT b/tests/02_NAO_Gamma/312_NO_GO_get_wf/KPT → tests/02_NAO_Gamma/014_NO_GO_wfc_file/KPT
diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_file/README → tests/02_NAO_Gamma/014_NO_GO_wfc_file/README b/tests/02_NAO_Gamma/312_NO_GO_wfc_file/README → tests/02_NAO_Gamma/014_NO_GO_wfc_file/README
diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_file/STRU → tests/02_NAO_Gamma/014_NO_GO_wfc_file/STRU b/tests/02_NAO_Gamma/312_NO_GO_wfc_file/STRU → tests/02_NAO_Gamma/014_NO_GO_wfc_file/STRU
diff --git a/...mma/312_NO_GO_wfc_file/WFC_NAO_GAMMA1.txt → ...mma/014_NO_GO_wfc_file/WFC_NAO_GAMMA1.txt b/...mma/312_NO_GO_wfc_file/WFC_NAO_GAMMA1.txt → ...mma/014_NO_GO_wfc_file/WFC_NAO_GAMMA1.txt
diff --git a/...2_NAO_Gamma/312_NO_GO_wfc_file/result.ref → ...2_NAO_Gamma/014_NO_GO_wfc_file/result.ref b/...2_NAO_Gamma/312_NO_GO_wfc_file/result.ref → ...2_NAO_Gamma/014_NO_GO_wfc_file/result.ref
diff --git a/...02_NAO_Gamma/312_NO_GO_wfc_get_pchg/INPUT → ...02_NAO_Gamma/015_NO_GO_wfc_get_pchg/INPUT b/...02_NAO_Gamma/312_NO_GO_wfc_get_pchg/INPUT → ...02_NAO_Gamma/015_NO_GO_wfc_get_pchg/INPUT
diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_file/KPT → ...s/02_NAO_Gamma/015_NO_GO_wfc_get_pchg/KPT b/tests/02_NAO_Gamma/312_NO_GO_wfc_file/KPT → ...s/02_NAO_Gamma/015_NO_GO_wfc_get_pchg/KPT
diff --git a/...2_NAO_Gamma/312_NO_GO_wfc_get_pchg/README → ...2_NAO_Gamma/015_NO_GO_wfc_get_pchg/README b/...2_NAO_Gamma/312_NO_GO_wfc_get_pchg/README → ...2_NAO_Gamma/015_NO_GO_wfc_get_pchg/README
diff --git a/.../02_NAO_Gamma/312_NO_GO_wfc_get_pchg/STRU → .../02_NAO_Gamma/015_NO_GO_wfc_get_pchg/STRU b/.../02_NAO_Gamma/312_NO_GO_wfc_get_pchg/STRU → .../02_NAO_Gamma/015_NO_GO_wfc_get_pchg/STRU
diff --git a/...312_NO_GO_wfc_get_pchg/WFC_NAO_GAMMA1.txt → ...015_NO_GO_wfc_get_pchg/WFC_NAO_GAMMA1.txt b/...312_NO_GO_wfc_get_pchg/WFC_NAO_GAMMA1.txt → ...015_NO_GO_wfc_get_pchg/WFC_NAO_GAMMA1.txt
diff --git a/...O_Gamma/312_NO_GO_wfc_get_pchg/result.ref → ...O_Gamma/015_NO_GO_wfc_get_pchg/result.ref b/...O_Gamma/312_NO_GO_wfc_get_pchg/result.ref → ...O_Gamma/015_NO_GO_wfc_get_pchg/result.ref
diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_out/INPUT → tests/02_NAO_Gamma/016_NO_GO_wfc_out/INPUT b/tests/02_NAO_Gamma/312_NO_GO_wfc_out/INPUT → tests/02_NAO_Gamma/016_NO_GO_wfc_out/INPUT
diff --git a/...s/02_NAO_Gamma/312_NO_GO_wfc_get_pchg/KPT → tests/02_NAO_Gamma/016_NO_GO_wfc_out/KPT b/...s/02_NAO_Gamma/312_NO_GO_wfc_get_pchg/KPT → tests/02_NAO_Gamma/016_NO_GO_wfc_out/KPT
diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_out/README → tests/02_NAO_Gamma/016_NO_GO_wfc_out/README b/tests/02_NAO_Gamma/312_NO_GO_wfc_out/README → tests/02_NAO_Gamma/016_NO_GO_wfc_out/README
diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_out/STRU → tests/02_NAO_Gamma/016_NO_GO_wfc_out/STRU b/tests/02_NAO_Gamma/312_NO_GO_wfc_out/STRU → tests/02_NAO_Gamma/016_NO_GO_wfc_out/STRU
diff --git a/.../312_NO_GO_wfc_out/WFC_NAO_GAMMA1.txt.ref → .../016_NO_GO_wfc_out/WFC_NAO_GAMMA1.txt.ref b/.../312_NO_GO_wfc_out/WFC_NAO_GAMMA1.txt.ref → .../016_NO_GO_wfc_out/WFC_NAO_GAMMA1.txt.ref
diff --git a/...02_NAO_Gamma/312_NO_GO_wfc_out/result.ref → ...02_NAO_Gamma/016_NO_GO_wfc_out/result.ref b/...02_NAO_Gamma/312_NO_GO_wfc_out/result.ref → ...02_NAO_Gamma/016_NO_GO_wfc_out/result.ref
diff --git a/tests/02_NAO_Gamma/313_NO_GO_mulliken/INPUT → tests/02_NAO_Gamma/017_NO_GO_mulliken/INPUT b/tests/02_NAO_Gamma/313_NO_GO_mulliken/INPUT → tests/02_NAO_Gamma/017_NO_GO_mulliken/INPUT
diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_out/KPT → tests/02_NAO_Gamma/017_NO_GO_mulliken/KPT b/tests/02_NAO_Gamma/312_NO_GO_wfc_out/KPT → tests/02_NAO_Gamma/017_NO_GO_mulliken/KPT
diff --git a/tests/02_NAO_Gamma/313_NO_GO_mulliken/README → tests/02_NAO_Gamma/017_NO_GO_mulliken/README b/tests/02_NAO_Gamma/313_NO_GO_mulliken/README → tests/02_NAO_Gamma/017_NO_GO_mulliken/README
diff --git a/tests/02_NAO_Gamma/313_NO_GO_mulliken/STRU → tests/02_NAO_Gamma/017_NO_GO_mulliken/STRU b/tests/02_NAO_Gamma/313_NO_GO_mulliken/STRU → tests/02_NAO_Gamma/017_NO_GO_mulliken/STRU
diff --git a/...Gamma/313_NO_GO_mulliken/mulliken.txt.ref → ...Gamma/017_NO_GO_mulliken/mulliken.txt.ref b/...Gamma/313_NO_GO_mulliken/mulliken.txt.ref → ...Gamma/017_NO_GO_mulliken/mulliken.txt.ref
diff --git a/...2_NAO_Gamma/313_NO_GO_mulliken/result.ref → ...2_NAO_Gamma/017_NO_GO_mulliken/result.ref b/...2_NAO_Gamma/313_NO_GO_mulliken/result.ref → ...2_NAO_Gamma/017_NO_GO_mulliken/result.ref
diff --git a/tests/02_NAO_Gamma/314_NO_GO_dm_out/INPUT → tests/02_NAO_Gamma/018_NO_GO_dm_out/INPUT b/tests/02_NAO_Gamma/314_NO_GO_dm_out/INPUT → tests/02_NAO_Gamma/018_NO_GO_dm_out/INPUT
diff --git a/tests/02_NAO_Gamma/313_NO_GO_mulliken/KPT → tests/02_NAO_Gamma/018_NO_GO_dm_out/KPT b/tests/02_NAO_Gamma/313_NO_GO_mulliken/KPT → tests/02_NAO_Gamma/018_NO_GO_dm_out/KPT
diff --git a/tests/02_NAO_Gamma/314_NO_GO_dm_out/README → tests/02_NAO_Gamma/018_NO_GO_dm_out/README b/tests/02_NAO_Gamma/314_NO_GO_dm_out/README → tests/02_NAO_Gamma/018_NO_GO_dm_out/README
diff --git a/...2_NAO_Gamma/314_NO_GO_dm_out/SPIN1_DM.ref → ...2_NAO_Gamma/018_NO_GO_dm_out/SPIN1_DM.ref b/...2_NAO_Gamma/314_NO_GO_dm_out/SPIN1_DM.ref → ...2_NAO_Gamma/018_NO_GO_dm_out/SPIN1_DM.ref
diff --git a/tests/02_NAO_Gamma/314_NO_GO_dm_out/STRU → tests/02_NAO_Gamma/018_NO_GO_dm_out/STRU b/tests/02_NAO_Gamma/314_NO_GO_dm_out/STRU → tests/02_NAO_Gamma/018_NO_GO_dm_out/STRU
diff --git a/.../02_NAO_Gamma/314_NO_GO_dm_out/result.ref → .../02_NAO_Gamma/018_NO_GO_dm_out/result.ref b/.../02_NAO_Gamma/314_NO_GO_dm_out/result.ref → .../02_NAO_Gamma/018_NO_GO_dm_out/result.ref
diff --git a/tests/02_NAO_Gamma/315_NO_sol_H2O/INPUT → tests/02_NAO_Gamma/019_NO_sol_H2O/INPUT b/tests/02_NAO_Gamma/315_NO_sol_H2O/INPUT → tests/02_NAO_Gamma/019_NO_sol_H2O/INPUT
diff --git a/tests/02_NAO_Gamma/314_NO_GO_dm_out/KPT → tests/02_NAO_Gamma/019_NO_sol_H2O/KPT b/tests/02_NAO_Gamma/314_NO_GO_dm_out/KPT → tests/02_NAO_Gamma/019_NO_sol_H2O/KPT
diff --git a/tests/02_NAO_Gamma/315_NO_sol_H2O/README → tests/02_NAO_Gamma/019_NO_sol_H2O/README b/tests/02_NAO_Gamma/315_NO_sol_H2O/README → tests/02_NAO_Gamma/019_NO_sol_H2O/README
diff --git a/tests/02_NAO_Gamma/315_NO_sol_H2O/STRU → tests/02_NAO_Gamma/019_NO_sol_H2O/STRU b/tests/02_NAO_Gamma/315_NO_sol_H2O/STRU → tests/02_NAO_Gamma/019_NO_sol_H2O/STRU
diff --git a/tests/02_NAO_Gamma/315_NO_sol_H2O/result.ref → tests/02_NAO_Gamma/019_NO_sol_H2O/result.ref b/tests/02_NAO_Gamma/315_NO_sol_H2O/result.ref → tests/02_NAO_Gamma/019_NO_sol_H2O/result.ref
diff --git a/tests/02_NAO_Gamma/316_NO_scan_Si2/INPUT → tests/02_NAO_Gamma/020_NO_SCAN_Si2/INPUT b/tests/02_NAO_Gamma/316_NO_scan_Si2/INPUT → tests/02_NAO_Gamma/020_NO_SCAN_Si2/INPUT
diff --git a/tests/02_NAO_Gamma/316_NO_scan_Si2/README → tests/02_NAO_Gamma/020_NO_SCAN_Si2/README b/tests/02_NAO_Gamma/316_NO_scan_Si2/README → tests/02_NAO_Gamma/020_NO_SCAN_Si2/README
diff --git a/tests/02_NAO_Gamma/316_NO_scan_Si2/STRU → tests/02_NAO_Gamma/020_NO_SCAN_Si2/STRU b/tests/02_NAO_Gamma/316_NO_scan_Si2/STRU → tests/02_NAO_Gamma/020_NO_SCAN_Si2/STRU
diff --git a/...s/02_NAO_Gamma/316_NO_scan_Si2/result.ref → ...s/02_NAO_Gamma/020_NO_SCAN_Si2/result.ref b/...s/02_NAO_Gamma/316_NO_scan_Si2/result.ref → ...s/02_NAO_Gamma/020_NO_SCAN_Si2/result.ref
diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_MSST/INPUT → tests/02_NAO_Gamma/021_NO_GO_MSST/INPUT b/tests/02_NAO_Gamma/320_NO_GO_MD_MSST/INPUT → tests/02_NAO_Gamma/021_NO_GO_MSST/INPUT
diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_MSST/README → tests/02_NAO_Gamma/021_NO_GO_MSST/README b/tests/02_NAO_Gamma/320_NO_GO_MD_MSST/README → tests/02_NAO_Gamma/021_NO_GO_MSST/README
diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_MSST/STRU → tests/02_NAO_Gamma/021_NO_GO_MSST/STRU b/tests/02_NAO_Gamma/320_NO_GO_MD_MSST/STRU → tests/02_NAO_Gamma/021_NO_GO_MSST/STRU
diff --git a/...02_NAO_Gamma/320_NO_GO_MD_MSST/result.ref → tests/02_NAO_Gamma/021_NO_GO_MSST/result.ref b/...02_NAO_Gamma/320_NO_GO_MD_MSST/result.ref → tests/02_NAO_Gamma/021_NO_GO_MSST/result.ref
diff --git a/..._NAO_Gamma/320_NO_GO_MD_MSST_level2/INPUT → tests/02_NAO_Gamma/022_NO_GO_MSST2/INPUT b/..._NAO_Gamma/320_NO_GO_MD_MSST_level2/INPUT → tests/02_NAO_Gamma/022_NO_GO_MSST2/INPUT
diff --git a/tests/02_NAO_Gamma/315_NO_sol_H2O/KPT → tests/02_NAO_Gamma/022_NO_GO_MSST2/KPT b/tests/02_NAO_Gamma/315_NO_sol_H2O/KPT → tests/02_NAO_Gamma/022_NO_GO_MSST2/KPT
diff --git a/...NAO_Gamma/320_NO_GO_MD_MSST_level2/README → tests/02_NAO_Gamma/022_NO_GO_MSST2/README b/...NAO_Gamma/320_NO_GO_MD_MSST_level2/README → tests/02_NAO_Gamma/022_NO_GO_MSST2/README
diff --git a/...2_NAO_Gamma/320_NO_GO_MD_MSST_level2/STRU → tests/02_NAO_Gamma/022_NO_GO_MSST2/STRU b/...2_NAO_Gamma/320_NO_GO_MD_MSST_level2/STRU → tests/02_NAO_Gamma/022_NO_GO_MSST2/STRU
diff --git a/...Gamma/320_NO_GO_MD_MSST_level2/result.ref → ...s/02_NAO_Gamma/022_NO_GO_MSST2/result.ref b/...Gamma/320_NO_GO_MD_MSST_level2/result.ref → ...s/02_NAO_Gamma/022_NO_GO_MSST2/result.ref
diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_NVT/INPUT → tests/02_NAO_Gamma/023_NO_GO_NVT/INPUT b/tests/02_NAO_Gamma/320_NO_GO_MD_NVT/INPUT → tests/02_NAO_Gamma/023_NO_GO_NVT/INPUT
diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_NVT/README → tests/02_NAO_Gamma/023_NO_GO_NVT/README b/tests/02_NAO_Gamma/320_NO_GO_MD_NVT/README → tests/02_NAO_Gamma/023_NO_GO_NVT/README
diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_NVT/STRU → tests/02_NAO_Gamma/023_NO_GO_NVT/STRU b/tests/02_NAO_Gamma/320_NO_GO_MD_NVT/STRU → tests/02_NAO_Gamma/023_NO_GO_NVT/STRU
diff --git a/.../02_NAO_Gamma/320_NO_GO_MD_NVT/result.ref → tests/02_NAO_Gamma/023_NO_GO_NVT/result.ref b/.../02_NAO_Gamma/320_NO_GO_MD_NVT/result.ref → tests/02_NAO_Gamma/023_NO_GO_NVT/result.ref
diff --git a/tests/02_NAO_Gamma/321_NO_FeBiTe/INPUT → tests/02_NAO_Gamma/024_NO_FeBiTe/INPUT b/tests/02_NAO_Gamma/321_NO_FeBiTe/INPUT → tests/02_NAO_Gamma/024_NO_FeBiTe/INPUT
diff --git a/...02_NAO_Gamma/320_NO_GO_MD_MSST_level2/KPT → tests/02_NAO_Gamma/024_NO_FeBiTe/KPT b/...02_NAO_Gamma/320_NO_GO_MD_MSST_level2/KPT → tests/02_NAO_Gamma/024_NO_FeBiTe/KPT
diff --git a/tests/02_NAO_Gamma/321_NO_FeBiTe/STRU → tests/02_NAO_Gamma/024_NO_FeBiTe/STRU b/tests/02_NAO_Gamma/321_NO_FeBiTe/STRU → tests/02_NAO_Gamma/024_NO_FeBiTe/STRU
diff --git a/tests/02_NAO_Gamma/321_NO_FeBiTe/result.ref → tests/02_NAO_Gamma/024_NO_FeBiTe/result.ref b/tests/02_NAO_Gamma/321_NO_FeBiTe/result.ref → tests/02_NAO_Gamma/024_NO_FeBiTe/result.ref
diff --git a/tests/02_NAO_Gamma/345_NO_GO_BS/INPUT → tests/02_NAO_Gamma/025_NO_GO_BS/INPUT b/tests/02_NAO_Gamma/345_NO_GO_BS/INPUT → tests/02_NAO_Gamma/025_NO_GO_BS/INPUT
diff --git a/tests/02_NAO_Gamma/321_NO_FeBiTe/KPT → tests/02_NAO_Gamma/025_NO_GO_BS/KPT b/tests/02_NAO_Gamma/321_NO_FeBiTe/KPT → tests/02_NAO_Gamma/025_NO_GO_BS/KPT
diff --git a/tests/02_NAO_Gamma/345_NO_GO_BS/README → tests/02_NAO_Gamma/025_NO_GO_BS/README b/tests/02_NAO_Gamma/345_NO_GO_BS/README → tests/02_NAO_Gamma/025_NO_GO_BS/README
diff --git a/tests/02_NAO_Gamma/345_NO_GO_BS/STRU → tests/02_NAO_Gamma/025_NO_GO_BS/STRU b/tests/02_NAO_Gamma/345_NO_GO_BS/STRU → tests/02_NAO_Gamma/025_NO_GO_BS/STRU
diff --git a/tests/02_NAO_Gamma/345_NO_GO_BS/result.ref → tests/02_NAO_Gamma/025_NO_GO_BS/result.ref b/tests/02_NAO_Gamma/345_NO_GO_BS/result.ref → tests/02_NAO_Gamma/025_NO_GO_BS/result.ref
diff --git a/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/INPUT → tests/02_NAO_Gamma/026_NO_GO_PU_AF/INPUT b/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/INPUT → tests/02_NAO_Gamma/026_NO_GO_PU_AF/INPUT
@@ -1,23 +1,24 @@
 INPUT_PARAMETERS
 suffix    autotest
-nbands    40
+nbands    28
 
-calculation    scf
-ecutwfc    20
-scf_thr    1.0e-4
-scf_nmax    3
-out_chg    0
+calculation scf
+ecutwfc     6
+scf_thr     1.0e-7
+scf_nmax    30
+out_chg     0
 
 #init_chg    file
-#out_dos    1
-#dos_sigma    0.05
+#out_dos     1
+#dos_sigma   0.05
 #out_band    1
 
-smearing_method    gaussian
+smearing_method   gaussian
 smearing_sigma    0.07
 
-cal_force     0
-cal_stress    0
+cal_force      1
+cal_stress     1
+
 #force_thr_ev    0.01
 #relax_method    cg
 #relax_bfgs_init    0.5

diff --git a/tests/02_NAO_Gamma/345_NO_GO_BS/KPT → tests/02_NAO_Gamma/026_NO_GO_PU_AF/KPT b/tests/02_NAO_Gamma/345_NO_GO_BS/KPT → tests/02_NAO_Gamma/026_NO_GO_PU_AF/KPT
diff --git a/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/README → tests/02_NAO_Gamma/026_NO_GO_PU_AF/README b/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/README → tests/02_NAO_Gamma/026_NO_GO_PU_AF/README
diff --git a/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/STRU → tests/02_NAO_Gamma/026_NO_GO_PU_AF/STRU b/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/STRU → tests/02_NAO_Gamma/026_NO_GO_PU_AF/STRU
@@ -3,8 +3,8 @@ Fe 1.000 Fe_ONCV_PBE-1.0.upf
 O  1.000 O_ONCV_PBE-1.0.upf
 
 NUMERICAL_ORBITAL
-Fe_gga_9au_100Ry_4s2p2d1f.orb
-O_gga_7au_100Ry_2s2p1d.orb
+Fe_gga_6au_100Ry_2s1p1d.orb
+O_gga_7au_60Ry_2s2p1d.orb
 
 LATTICE_CONSTANT
 8.190

diff --git a/tests/02_NAO_Gamma/026_NO_GO_PU_AF/result.ref b/tests/02_NAO_Gamma/026_NO_GO_PU_AF/result.ref
@@ -0,0 +1,5 @@
+etotref -6354.4261920423568881
+etotperatomref -1588.6065480106
+totalforceref 223.502592
+totalstressref 51697.375986
+totaltimeref 9.00
diff --git a/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/INPUT b/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/INPUT
diff --git a/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/README b/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/README
diff --git a/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/STRU b/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/STRU
diff --git a/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/result.ref b/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/result.ref
diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF/result.ref b/tests/02_NAO_Gamma/304_NO_GO_AF/result.ref