diff --git a/.github/workflows/cuda.yml b/.github/workflows/cuda.yml index c17b090013..d70468d143 100644 --- 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/01_PW/013_PW_UPF100_USPP_Fe/INPUT b/tests/01_PW/013_PW_UPF100_USPP_Fe/INPUT index 761237e9c5..8efca681c2 100644 --- a/tests/01_PW/013_PW_UPF100_USPP_Fe/INPUT +++ b/tests/01_PW/013_PW_UPF100_USPP_Fe/INPUT @@ -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 diff --git a/tests/01_PW/013_PW_UPF100_USPP_Fe/STRU b/tests/01_PW/013_PW_UPF100_USPP_Fe/STRU index 933e31e3ad..186aa30919 100644 --- a/tests/01_PW/013_PW_UPF100_USPP_Fe/STRU +++ b/tests/01_PW/013_PW_UPF100_USPP_Fe/STRU @@ -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 diff --git a/tests/01_PW/013_PW_UPF100_USPP_Fe/result.ref b/tests/01_PW/013_PW_UPF100_USPP_Fe/result.ref index 54efc166eb..365f6a77c9 100644 --- a/tests/01_PW/013_PW_UPF100_USPP_Fe/result.ref +++ b/tests/01_PW/013_PW_UPF100_USPP_Fe/result.ref @@ -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 diff --git a/tests/01_PW/031_PW_15_CF_CS/INPUT b/tests/01_PW/031_PW_15_CF_CS/INPUT index bdf69f92aa..f1171952ac 100644 --- a/tests/01_PW/031_PW_15_CF_CS/INPUT +++ b/tests/01_PW/031_PW_15_CF_CS/INPUT @@ -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 diff --git a/tests/01_PW/031_PW_15_CF_CS/KPT b/tests/01_PW/031_PW_15_CF_CS/KPT index 28006d5e2d..1776ebb617 100644 --- a/tests/01_PW/031_PW_15_CF_CS/KPT +++ b/tests/01_PW/031_PW_15_CF_CS/KPT @@ -1,4 +1,4 @@ K_POINTS 0 Gamma -2 2 2 0 0 0 +2 1 1 0 0 0 diff --git a/tests/01_PW/031_PW_15_CF_CS/result.ref b/tests/01_PW/031_PW_15_CF_CS/result.ref index a404e1378c..cffe7c4fbe 100644 --- a/tests/01_PW/031_PW_15_CF_CS/result.ref +++ b/tests/01_PW/031_PW_15_CF_CS/result.ref @@ -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 diff --git a/tests/01_PW/035_PW_OU_CF_CS/INPUT b/tests/01_PW/035_PW_OU_CF_CS/INPUT index 0e623ef6d5..af81496704 100644 --- a/tests/01_PW/035_PW_OU_CF_CS/INPUT +++ b/tests/01_PW/035_PW_OU_CF_CS/INPUT @@ -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 diff --git a/tests/01_PW/035_PW_OU_CF_CS/KPT b/tests/01_PW/035_PW_OU_CF_CS/KPT index 28006d5e2d..b5b3bdb1ae 100644 --- a/tests/01_PW/035_PW_OU_CF_CS/KPT +++ b/tests/01_PW/035_PW_OU_CF_CS/KPT @@ -1,4 +1,4 @@ K_POINTS 0 Gamma -2 2 2 0 0 0 +1 1 2 0 0 0 diff --git a/tests/01_PW/035_PW_OU_CF_CS/result.ref b/tests/01_PW/035_PW_OU_CF_CS/result.ref index ae273f866f..c80ba57d2e 100644 --- a/tests/01_PW/035_PW_OU_CF_CS/result.ref +++ b/tests/01_PW/035_PW_OU_CF_CS/result.ref @@ -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 diff --git a/tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/INPUT b/tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/INPUT similarity index 100% rename from tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/INPUT rename to 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 b/tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/KPT similarity index 100% rename from tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/KPT rename to 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 b/tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/README similarity index 100% rename from tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/README rename to 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 b/tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/STRU similarity index 100% rename from tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/STRU rename to tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/STRU diff --git a/tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/result.ref b/tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/result.ref similarity index 100% rename from tests/02_NAO_Gamma/301_NO_GO_15_CF_CS/result.ref rename to tests/02_NAO_Gamma/001_NO_GO_15_CF_CS/result.ref diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF/INPUT b/tests/02_NAO_Gamma/002_NO_GO_AF/INPUT similarity index 85% rename from tests/02_NAO_Gamma/304_NO_GO_AF/INPUT rename to tests/02_NAO_Gamma/002_NO_GO_AF/INPUT index b1367ee75e..b69e1c495c 100644 --- a/tests/02_NAO_Gamma/304_NO_GO_AF/INPUT +++ b/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 b/tests/02_NAO_Gamma/002_NO_GO_AF/KPT similarity index 100% rename from tests/02_NAO_Gamma/302_NO_GO_DJ_Si/KPT rename to tests/02_NAO_Gamma/002_NO_GO_AF/KPT diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF/README b/tests/02_NAO_Gamma/002_NO_GO_AF/README similarity index 100% rename from tests/02_NAO_Gamma/304_NO_GO_AF/README rename to tests/02_NAO_Gamma/002_NO_GO_AF/README diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF/STRU b/tests/02_NAO_Gamma/002_NO_GO_AF/STRU similarity index 86% rename from tests/02_NAO_Gamma/304_NO_GO_AF/STRU rename to tests/02_NAO_Gamma/002_NO_GO_AF/STRU index b7a2039467..aa701a58c0 100644 --- a/tests/02_NAO_Gamma/304_NO_GO_AF/STRU +++ b/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 new file mode 100644 index 0000000000..0126516f4c --- /dev/null +++ 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 new file mode 100644 index 0000000000..bae3113467 --- /dev/null +++ b/tests/02_NAO_Gamma/003_NO_GO_AF_mag/INPUT @@ -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 + + diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF/KPT b/tests/02_NAO_Gamma/003_NO_GO_AF_mag/KPT similarity index 100% rename from tests/02_NAO_Gamma/304_NO_GO_AF/KPT rename to 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 new file mode 100644 index 0000000000..795adfc2ff --- /dev/null +++ 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 b/tests/02_NAO_Gamma/003_NO_GO_AF_mag/STRU similarity index 86% rename from tests/02_NAO_Gamma/304_NO_GO_AF_atommag/STRU rename to tests/02_NAO_Gamma/003_NO_GO_AF_mag/STRU index a9d2eda6f6..059c314bc7 100644 --- a/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/STRU +++ b/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 new file mode 100644 index 0000000000..fbe2e8e218 --- /dev/null +++ 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 new file mode 100644 index 0000000000..27687807aa --- /dev/null +++ b/tests/02_NAO_Gamma/003_NO_GO_AF_mag/result.ref @@ -0,0 +1,4 @@ +etotref -6241.136458706423 +etotperatomref -3120.5682293532 +Compare_mulliken_pass 0 +totaltimeref 2.10 diff --git a/tests/02_NAO_Gamma/304_NO_GO_FM/INPUT b/tests/02_NAO_Gamma/004_NO_GO_FM/INPUT similarity index 87% rename from tests/02_NAO_Gamma/304_NO_GO_FM/INPUT rename to tests/02_NAO_Gamma/004_NO_GO_FM/INPUT index 34fea8f127..32acfefedb 100644 --- a/tests/02_NAO_Gamma/304_NO_GO_FM/INPUT +++ b/tests/02_NAO_Gamma/004_NO_GO_FM/INPUT @@ -11,8 +11,8 @@ 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) @@ -20,7 +20,7 @@ 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 b/tests/02_NAO_Gamma/004_NO_GO_FM/KPT similarity index 100% rename from tests/02_NAO_Gamma/304_NO_GO_AF_atommag/KPT rename to tests/02_NAO_Gamma/004_NO_GO_FM/KPT diff --git a/tests/02_NAO_Gamma/304_NO_GO_FM/README b/tests/02_NAO_Gamma/004_NO_GO_FM/README similarity index 100% rename from tests/02_NAO_Gamma/304_NO_GO_FM/README rename to tests/02_NAO_Gamma/004_NO_GO_FM/README diff --git a/tests/03_NAO_multik/204_NO_KP_FM/STRU b/tests/02_NAO_Gamma/004_NO_GO_FM/STRU similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_FM/STRU rename to tests/02_NAO_Gamma/004_NO_GO_FM/STRU diff --git a/tests/02_NAO_Gamma/004_NO_GO_FM/result.ref b/tests/02_NAO_Gamma/004_NO_GO_FM/result.ref new file mode 100644 index 0000000000..2b97e618f6 --- /dev/null +++ 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 new file mode 100644 index 0000000000..5180616d12 --- /dev/null +++ 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 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 diff --git a/tests/02_NAO_Gamma/304_NO_GO_FM/KPT b/tests/02_NAO_Gamma/005_NO_GO_ocp/KPT similarity index 100% rename from tests/02_NAO_Gamma/304_NO_GO_FM/KPT rename to tests/02_NAO_Gamma/005_NO_GO_ocp/KPT diff --git a/tests/02_NAO_Gamma/304_NO_GO_ocp/README b/tests/02_NAO_Gamma/005_NO_GO_ocp/README similarity index 100% rename from tests/02_NAO_Gamma/304_NO_GO_ocp/README rename to tests/02_NAO_Gamma/005_NO_GO_ocp/README diff --git a/tests/02_NAO_Gamma/304_NO_GO_ocp/STRU b/tests/02_NAO_Gamma/005_NO_GO_ocp/STRU similarity index 88% rename from tests/02_NAO_Gamma/304_NO_GO_ocp/STRU rename to tests/02_NAO_Gamma/005_NO_GO_ocp/STRU index 81d913b8eb..9edb831f91 100644 --- a/tests/02_NAO_Gamma/304_NO_GO_ocp/STRU +++ b/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 new file mode 100644 index 0000000000..07175a8815 --- /dev/null +++ b/tests/02_NAO_Gamma/005_NO_GO_ocp/result.ref @@ -0,0 +1,6 @@ +etotref -6314.264399093199 +etotperatomref -3157.1321995466 +pointgroupref O_h +spacegroupref O_h +nksibzref 1 +totaltimeref 1.02 diff --git a/tests/02_NAO_Gamma/005_NO_GO_ocp/threshold b/tests/02_NAO_Gamma/005_NO_GO_ocp/threshold new file mode 100644 index 0000000000..65f87f339c --- /dev/null +++ b/tests/02_NAO_Gamma/005_NO_GO_ocp/threshold @@ -0,0 +1 @@ +threshold 0.05 diff --git a/tests/02_NAO_Gamma/307_NO_GO_OH/INPUT b/tests/02_NAO_Gamma/006_NO_GO_OH/INPUT similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OH/INPUT rename to tests/02_NAO_Gamma/006_NO_GO_OH/INPUT diff --git a/tests/02_NAO_Gamma/304_NO_GO_ocp/KPT b/tests/02_NAO_Gamma/006_NO_GO_OH/KPT similarity index 100% rename from tests/02_NAO_Gamma/304_NO_GO_ocp/KPT rename to tests/02_NAO_Gamma/006_NO_GO_OH/KPT diff --git a/tests/02_NAO_Gamma/307_NO_GO_OH/README b/tests/02_NAO_Gamma/006_NO_GO_OH/README similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OH/README rename to tests/02_NAO_Gamma/006_NO_GO_OH/README diff --git a/tests/02_NAO_Gamma/307_NO_GO_OH/STRU b/tests/02_NAO_Gamma/006_NO_GO_OH/STRU similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OH/STRU rename to tests/02_NAO_Gamma/006_NO_GO_OH/STRU diff --git a/tests/02_NAO_Gamma/307_NO_GO_OH/data-0-H.ref b/tests/02_NAO_Gamma/006_NO_GO_OH/data-0-H.ref similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OH/data-0-H.ref rename to 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 b/tests/02_NAO_Gamma/006_NO_GO_OH/data-0-S.ref similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OH/data-0-S.ref rename to 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 b/tests/02_NAO_Gamma/006_NO_GO_OH/result.ref similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OH/result.ref rename to tests/02_NAO_Gamma/006_NO_GO_OH/result.ref diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/INPUT b/tests/02_NAO_Gamma/007_NO_GO_OXC/INPUT similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OXC/INPUT rename to tests/02_NAO_Gamma/007_NO_GO_OXC/INPUT diff --git a/tests/02_NAO_Gamma/307_NO_GO_OH/KPT b/tests/02_NAO_Gamma/007_NO_GO_OXC/KPT similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OH/KPT rename to tests/02_NAO_Gamma/007_NO_GO_OXC/KPT diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/README b/tests/02_NAO_Gamma/007_NO_GO_OXC/README similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OXC/README rename to tests/02_NAO_Gamma/007_NO_GO_OXC/README diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/STRU b/tests/02_NAO_Gamma/007_NO_GO_OXC/STRU similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OXC/STRU rename to tests/02_NAO_Gamma/007_NO_GO_OXC/STRU diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/Vxc_R_spin0.ref b/tests/02_NAO_Gamma/007_NO_GO_OXC/Vxc_R_spin0.ref similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OXC/Vxc_R_spin0.ref rename to tests/02_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 b/tests/02_NAO_Gamma/007_NO_GO_OXC/k-0-Vxc.ref similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OXC/k-0-Vxc.ref rename to tests/02_NAO_Gamma/007_NO_GO_OXC/k-0-Vxc.ref diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/kinetic_out.ref b/tests/02_NAO_Gamma/007_NO_GO_OXC/kinetic_out.ref similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OXC/kinetic_out.ref rename to tests/02_NAO_Gamma/007_NO_GO_OXC/kinetic_out.ref diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/result.ref b/tests/02_NAO_Gamma/007_NO_GO_OXC/result.ref similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OXC/result.ref rename to tests/02_NAO_Gamma/007_NO_GO_OXC/result.ref diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/vhartree_out.ref b/tests/02_NAO_Gamma/007_NO_GO_OXC/vhartree_out.ref similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OXC/vhartree_out.ref rename to tests/02_NAO_Gamma/007_NO_GO_OXC/vhartree_out.ref diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/vpp_local_out.ref b/tests/02_NAO_Gamma/007_NO_GO_OXC/vpp_local_out.ref similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OXC/vpp_local_out.ref rename to tests/02_NAO_Gamma/007_NO_GO_OXC/vpp_local_out.ref diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/vpp_nonlocal_out.ref b/tests/02_NAO_Gamma/007_NO_GO_OXC/vpp_nonlocal_out.ref similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OXC/vpp_nonlocal_out.ref rename to tests/02_NAO_Gamma/007_NO_GO_OXC/vpp_nonlocal_out.ref diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/vxc_out.ref b/tests/02_NAO_Gamma/007_NO_GO_OXC/vxc_out.ref similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OXC/vxc_out.ref rename to tests/02_NAO_Gamma/007_NO_GO_OXC/vxc_out.ref diff --git a/tests/02_NAO_Gamma/308_NO_GO_CF_RE/INPUT b/tests/02_NAO_Gamma/008_NO_GO_CF_RE/INPUT similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_CF_RE/INPUT rename to tests/02_NAO_Gamma/008_NO_GO_CF_RE/INPUT diff --git a/tests/02_NAO_Gamma/307_NO_GO_OXC/KPT b/tests/02_NAO_Gamma/008_NO_GO_CF_RE/KPT similarity index 100% rename from tests/02_NAO_Gamma/307_NO_GO_OXC/KPT rename to tests/02_NAO_Gamma/008_NO_GO_CF_RE/KPT diff --git a/tests/02_NAO_Gamma/308_NO_GO_CF_RE/README b/tests/02_NAO_Gamma/008_NO_GO_CF_RE/README similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_CF_RE/README rename to tests/02_NAO_Gamma/008_NO_GO_CF_RE/README diff --git a/tests/02_NAO_Gamma/308_NO_GO_CF_RE/STRU b/tests/02_NAO_Gamma/008_NO_GO_CF_RE/STRU similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_CF_RE/STRU rename to tests/02_NAO_Gamma/008_NO_GO_CF_RE/STRU diff --git a/tests/02_NAO_Gamma/308_NO_GO_CF_RE/result.ref b/tests/02_NAO_Gamma/008_NO_GO_CF_RE/result.ref similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_CF_RE/result.ref rename to tests/02_NAO_Gamma/008_NO_GO_CF_RE/result.ref diff --git a/tests/02_NAO_Gamma/308_NO_GO_CS_CR/INPUT b/tests/02_NAO_Gamma/009_NO_GO_CS_CR/INPUT similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_CS_CR/INPUT rename to tests/02_NAO_Gamma/009_NO_GO_CS_CR/INPUT diff --git a/tests/02_NAO_Gamma/308_NO_GO_CF_RE/KPT b/tests/02_NAO_Gamma/009_NO_GO_CS_CR/KPT similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_CF_RE/KPT rename to tests/02_NAO_Gamma/009_NO_GO_CS_CR/KPT diff --git a/tests/02_NAO_Gamma/308_NO_GO_CS_CR/README b/tests/02_NAO_Gamma/009_NO_GO_CS_CR/README similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_CS_CR/README rename to tests/02_NAO_Gamma/009_NO_GO_CS_CR/README diff --git a/tests/02_NAO_Gamma/308_NO_GO_CS_CR/STRU b/tests/02_NAO_Gamma/009_NO_GO_CS_CR/STRU similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_CS_CR/STRU rename to tests/02_NAO_Gamma/009_NO_GO_CS_CR/STRU diff --git a/tests/02_NAO_Gamma/308_NO_GO_CS_CR/result.ref b/tests/02_NAO_Gamma/009_NO_GO_CS_CR/result.ref similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_CS_CR/result.ref rename to tests/02_NAO_Gamma/009_NO_GO_CS_CR/result.ref diff --git a/tests/02_NAO_Gamma/308_NO_GO_RE_MB/INPUT b/tests/02_NAO_Gamma/010_NO_GO_RE_MB/INPUT similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_RE_MB/INPUT rename to tests/02_NAO_Gamma/010_NO_GO_RE_MB/INPUT diff --git a/tests/02_NAO_Gamma/308_NO_GO_CS_CR/KPT b/tests/02_NAO_Gamma/010_NO_GO_RE_MB/KPT similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_CS_CR/KPT rename to tests/02_NAO_Gamma/010_NO_GO_RE_MB/KPT diff --git a/tests/02_NAO_Gamma/308_NO_GO_RE_MB/README b/tests/02_NAO_Gamma/010_NO_GO_RE_MB/README similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_RE_MB/README rename to tests/02_NAO_Gamma/010_NO_GO_RE_MB/README diff --git a/tests/02_NAO_Gamma/308_NO_GO_RE_MB/STRU b/tests/02_NAO_Gamma/010_NO_GO_RE_MB/STRU similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_RE_MB/STRU rename to tests/02_NAO_Gamma/010_NO_GO_RE_MB/STRU diff --git a/tests/02_NAO_Gamma/308_NO_GO_RE_MB/result.ref b/tests/02_NAO_Gamma/010_NO_GO_RE_MB/result.ref similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_RE_MB/result.ref rename to tests/02_NAO_Gamma/010_NO_GO_RE_MB/result.ref diff --git a/tests/02_NAO_Gamma/311_NO_GO_elec_minus/INPUT b/tests/02_NAO_Gamma/011_NO_GO_elec_minus/INPUT similarity index 100% rename from tests/02_NAO_Gamma/311_NO_GO_elec_minus/INPUT rename to tests/02_NAO_Gamma/011_NO_GO_elec_minus/INPUT diff --git a/tests/02_NAO_Gamma/308_NO_GO_RE_MB/KPT b/tests/02_NAO_Gamma/011_NO_GO_elec_minus/KPT similarity index 100% rename from tests/02_NAO_Gamma/308_NO_GO_RE_MB/KPT rename to tests/02_NAO_Gamma/011_NO_GO_elec_minus/KPT diff --git a/tests/02_NAO_Gamma/311_NO_GO_elec_minus/README b/tests/02_NAO_Gamma/011_NO_GO_elec_minus/README similarity index 100% rename from tests/02_NAO_Gamma/311_NO_GO_elec_minus/README rename to tests/02_NAO_Gamma/011_NO_GO_elec_minus/README diff --git a/tests/02_NAO_Gamma/311_NO_GO_elec_minus/STRU b/tests/02_NAO_Gamma/011_NO_GO_elec_minus/STRU similarity index 100% rename from tests/02_NAO_Gamma/311_NO_GO_elec_minus/STRU rename to tests/02_NAO_Gamma/011_NO_GO_elec_minus/STRU diff --git a/tests/02_NAO_Gamma/311_NO_GO_elec_minus/result.ref b/tests/02_NAO_Gamma/011_NO_GO_elec_minus/result.ref similarity index 100% rename from tests/02_NAO_Gamma/311_NO_GO_elec_minus/result.ref rename to tests/02_NAO_Gamma/011_NO_GO_elec_minus/result.ref diff --git a/tests/02_NAO_Gamma/311_NO_GO_S2_elec_minus/INPUT b/tests/02_NAO_Gamma/012_NO_GO_S2_elec_minus/INPUT similarity index 100% rename from tests/02_NAO_Gamma/311_NO_GO_S2_elec_minus/INPUT rename to tests/02_NAO_Gamma/012_NO_GO_S2_elec_minus/INPUT diff --git a/tests/02_NAO_Gamma/311_NO_GO_S2_elec_minus/KPT b/tests/02_NAO_Gamma/012_NO_GO_S2_elec_minus/KPT similarity index 100% rename from tests/02_NAO_Gamma/311_NO_GO_S2_elec_minus/KPT rename to tests/02_NAO_Gamma/012_NO_GO_S2_elec_minus/KPT diff --git a/tests/02_NAO_Gamma/311_NO_GO_S2_elec_minus/README b/tests/02_NAO_Gamma/012_NO_GO_S2_elec_minus/README similarity index 100% rename from tests/02_NAO_Gamma/311_NO_GO_S2_elec_minus/README rename to tests/02_NAO_Gamma/012_NO_GO_S2_elec_minus/README diff --git a/tests/02_NAO_Gamma/311_NO_GO_S2_elec_minus/STRU b/tests/02_NAO_Gamma/012_NO_GO_S2_elec_minus/STRU similarity index 100% rename from tests/02_NAO_Gamma/311_NO_GO_S2_elec_minus/STRU rename to tests/02_NAO_Gamma/012_NO_GO_S2_elec_minus/STRU diff --git a/tests/02_NAO_Gamma/311_NO_GO_S2_elec_minus/result.ref b/tests/02_NAO_Gamma/012_NO_GO_S2_elec_minus/result.ref similarity index 100% rename from tests/02_NAO_Gamma/311_NO_GO_S2_elec_minus/result.ref rename to tests/02_NAO_Gamma/012_NO_GO_S2_elec_minus/result.ref diff --git a/tests/02_NAO_Gamma/312_NO_GO_get_wf/INPUT b/tests/02_NAO_Gamma/013_NO_GO_get_wf/INPUT similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_get_wf/INPUT rename to tests/02_NAO_Gamma/013_NO_GO_get_wf/INPUT diff --git a/tests/02_NAO_Gamma/311_NO_GO_elec_minus/KPT b/tests/02_NAO_Gamma/013_NO_GO_get_wf/KPT similarity index 100% rename from tests/02_NAO_Gamma/311_NO_GO_elec_minus/KPT rename to tests/02_NAO_Gamma/013_NO_GO_get_wf/KPT diff --git a/tests/02_NAO_Gamma/312_NO_GO_get_wf/README b/tests/02_NAO_Gamma/013_NO_GO_get_wf/README similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_get_wf/README rename to tests/02_NAO_Gamma/013_NO_GO_get_wf/README diff --git a/tests/02_NAO_Gamma/312_NO_GO_get_wf/STRU b/tests/02_NAO_Gamma/013_NO_GO_get_wf/STRU similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_get_wf/STRU rename to tests/02_NAO_Gamma/013_NO_GO_get_wf/STRU diff --git a/tests/02_NAO_Gamma/312_NO_GO_get_wf/WFC_NAO_GAMMA1.txt b/tests/02_NAO_Gamma/013_NO_GO_get_wf/WFC_NAO_GAMMA1.txt similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_get_wf/WFC_NAO_GAMMA1.txt rename to tests/02_NAO_Gamma/013_NO_GO_get_wf/WFC_NAO_GAMMA1.txt diff --git a/tests/02_NAO_Gamma/312_NO_GO_get_wf/WFC_NAO_GAMMA2.txt b/tests/02_NAO_Gamma/013_NO_GO_get_wf/WFC_NAO_GAMMA2.txt similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_get_wf/WFC_NAO_GAMMA2.txt rename to tests/02_NAO_Gamma/013_NO_GO_get_wf/WFC_NAO_GAMMA2.txt diff --git a/tests/02_NAO_Gamma/312_NO_GO_get_wf/result.ref b/tests/02_NAO_Gamma/013_NO_GO_get_wf/result.ref similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_get_wf/result.ref rename to tests/02_NAO_Gamma/013_NO_GO_get_wf/result.ref diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_file/INPUT b/tests/02_NAO_Gamma/014_NO_GO_wfc_file/INPUT similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_file/INPUT rename to tests/02_NAO_Gamma/014_NO_GO_wfc_file/INPUT diff --git a/tests/02_NAO_Gamma/312_NO_GO_get_wf/KPT b/tests/02_NAO_Gamma/014_NO_GO_wfc_file/KPT similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_get_wf/KPT rename to tests/02_NAO_Gamma/014_NO_GO_wfc_file/KPT diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_file/README b/tests/02_NAO_Gamma/014_NO_GO_wfc_file/README similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_file/README rename to tests/02_NAO_Gamma/014_NO_GO_wfc_file/README diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_file/STRU b/tests/02_NAO_Gamma/014_NO_GO_wfc_file/STRU similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_file/STRU rename to tests/02_NAO_Gamma/014_NO_GO_wfc_file/STRU diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_file/WFC_NAO_GAMMA1.txt b/tests/02_NAO_Gamma/014_NO_GO_wfc_file/WFC_NAO_GAMMA1.txt similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_file/WFC_NAO_GAMMA1.txt rename to tests/02_NAO_Gamma/014_NO_GO_wfc_file/WFC_NAO_GAMMA1.txt diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_file/result.ref b/tests/02_NAO_Gamma/014_NO_GO_wfc_file/result.ref similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_file/result.ref rename to tests/02_NAO_Gamma/014_NO_GO_wfc_file/result.ref diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_get_pchg/INPUT b/tests/02_NAO_Gamma/015_NO_GO_wfc_get_pchg/INPUT similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_get_pchg/INPUT rename to tests/02_NAO_Gamma/015_NO_GO_wfc_get_pchg/INPUT diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_file/KPT b/tests/02_NAO_Gamma/015_NO_GO_wfc_get_pchg/KPT similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_file/KPT rename to tests/02_NAO_Gamma/015_NO_GO_wfc_get_pchg/KPT diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_get_pchg/README b/tests/02_NAO_Gamma/015_NO_GO_wfc_get_pchg/README similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_get_pchg/README rename to tests/02_NAO_Gamma/015_NO_GO_wfc_get_pchg/README diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_get_pchg/STRU b/tests/02_NAO_Gamma/015_NO_GO_wfc_get_pchg/STRU similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_get_pchg/STRU rename to tests/02_NAO_Gamma/015_NO_GO_wfc_get_pchg/STRU diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_get_pchg/WFC_NAO_GAMMA1.txt b/tests/02_NAO_Gamma/015_NO_GO_wfc_get_pchg/WFC_NAO_GAMMA1.txt similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_get_pchg/WFC_NAO_GAMMA1.txt rename to tests/02_NAO_Gamma/015_NO_GO_wfc_get_pchg/WFC_NAO_GAMMA1.txt diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_get_pchg/result.ref b/tests/02_NAO_Gamma/015_NO_GO_wfc_get_pchg/result.ref similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_get_pchg/result.ref rename to tests/02_NAO_Gamma/015_NO_GO_wfc_get_pchg/result.ref diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_out/INPUT b/tests/02_NAO_Gamma/016_NO_GO_wfc_out/INPUT similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_out/INPUT rename to tests/02_NAO_Gamma/016_NO_GO_wfc_out/INPUT diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_get_pchg/KPT b/tests/02_NAO_Gamma/016_NO_GO_wfc_out/KPT similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_get_pchg/KPT rename to tests/02_NAO_Gamma/016_NO_GO_wfc_out/KPT diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_out/README b/tests/02_NAO_Gamma/016_NO_GO_wfc_out/README similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_out/README rename to tests/02_NAO_Gamma/016_NO_GO_wfc_out/README diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_out/STRU b/tests/02_NAO_Gamma/016_NO_GO_wfc_out/STRU similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_out/STRU rename to tests/02_NAO_Gamma/016_NO_GO_wfc_out/STRU diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_out/WFC_NAO_GAMMA1.txt.ref b/tests/02_NAO_Gamma/016_NO_GO_wfc_out/WFC_NAO_GAMMA1.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_out/WFC_NAO_GAMMA1.txt.ref rename to tests/02_NAO_Gamma/016_NO_GO_wfc_out/WFC_NAO_GAMMA1.txt.ref diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_out/result.ref b/tests/02_NAO_Gamma/016_NO_GO_wfc_out/result.ref similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_out/result.ref rename to tests/02_NAO_Gamma/016_NO_GO_wfc_out/result.ref diff --git a/tests/02_NAO_Gamma/313_NO_GO_mulliken/INPUT b/tests/02_NAO_Gamma/017_NO_GO_mulliken/INPUT similarity index 100% rename from tests/02_NAO_Gamma/313_NO_GO_mulliken/INPUT rename to tests/02_NAO_Gamma/017_NO_GO_mulliken/INPUT diff --git a/tests/02_NAO_Gamma/312_NO_GO_wfc_out/KPT b/tests/02_NAO_Gamma/017_NO_GO_mulliken/KPT similarity index 100% rename from tests/02_NAO_Gamma/312_NO_GO_wfc_out/KPT rename to tests/02_NAO_Gamma/017_NO_GO_mulliken/KPT diff --git a/tests/02_NAO_Gamma/313_NO_GO_mulliken/README b/tests/02_NAO_Gamma/017_NO_GO_mulliken/README similarity index 100% rename from tests/02_NAO_Gamma/313_NO_GO_mulliken/README rename to tests/02_NAO_Gamma/017_NO_GO_mulliken/README diff --git a/tests/02_NAO_Gamma/313_NO_GO_mulliken/STRU b/tests/02_NAO_Gamma/017_NO_GO_mulliken/STRU similarity index 100% rename from tests/02_NAO_Gamma/313_NO_GO_mulliken/STRU rename to tests/02_NAO_Gamma/017_NO_GO_mulliken/STRU diff --git a/tests/02_NAO_Gamma/313_NO_GO_mulliken/mulliken.txt.ref b/tests/02_NAO_Gamma/017_NO_GO_mulliken/mulliken.txt.ref similarity index 100% rename from tests/02_NAO_Gamma/313_NO_GO_mulliken/mulliken.txt.ref rename to tests/02_NAO_Gamma/017_NO_GO_mulliken/mulliken.txt.ref diff --git a/tests/02_NAO_Gamma/313_NO_GO_mulliken/result.ref b/tests/02_NAO_Gamma/017_NO_GO_mulliken/result.ref similarity index 100% rename from tests/02_NAO_Gamma/313_NO_GO_mulliken/result.ref rename to tests/02_NAO_Gamma/017_NO_GO_mulliken/result.ref diff --git a/tests/02_NAO_Gamma/314_NO_GO_dm_out/INPUT b/tests/02_NAO_Gamma/018_NO_GO_dm_out/INPUT similarity index 100% rename from tests/02_NAO_Gamma/314_NO_GO_dm_out/INPUT rename to tests/02_NAO_Gamma/018_NO_GO_dm_out/INPUT diff --git a/tests/02_NAO_Gamma/313_NO_GO_mulliken/KPT b/tests/02_NAO_Gamma/018_NO_GO_dm_out/KPT similarity index 100% rename from tests/02_NAO_Gamma/313_NO_GO_mulliken/KPT rename to tests/02_NAO_Gamma/018_NO_GO_dm_out/KPT diff --git a/tests/02_NAO_Gamma/314_NO_GO_dm_out/README b/tests/02_NAO_Gamma/018_NO_GO_dm_out/README similarity index 100% rename from tests/02_NAO_Gamma/314_NO_GO_dm_out/README rename to tests/02_NAO_Gamma/018_NO_GO_dm_out/README diff --git a/tests/02_NAO_Gamma/314_NO_GO_dm_out/SPIN1_DM.ref b/tests/02_NAO_Gamma/018_NO_GO_dm_out/SPIN1_DM.ref similarity index 100% rename from tests/02_NAO_Gamma/314_NO_GO_dm_out/SPIN1_DM.ref rename to tests/02_NAO_Gamma/018_NO_GO_dm_out/SPIN1_DM.ref diff --git a/tests/02_NAO_Gamma/314_NO_GO_dm_out/STRU b/tests/02_NAO_Gamma/018_NO_GO_dm_out/STRU similarity index 100% rename from tests/02_NAO_Gamma/314_NO_GO_dm_out/STRU rename to tests/02_NAO_Gamma/018_NO_GO_dm_out/STRU diff --git a/tests/02_NAO_Gamma/314_NO_GO_dm_out/result.ref b/tests/02_NAO_Gamma/018_NO_GO_dm_out/result.ref similarity index 100% rename from tests/02_NAO_Gamma/314_NO_GO_dm_out/result.ref rename to tests/02_NAO_Gamma/018_NO_GO_dm_out/result.ref diff --git a/tests/02_NAO_Gamma/315_NO_sol_H2O/INPUT b/tests/02_NAO_Gamma/019_NO_sol_H2O/INPUT similarity index 100% rename from tests/02_NAO_Gamma/315_NO_sol_H2O/INPUT rename to tests/02_NAO_Gamma/019_NO_sol_H2O/INPUT diff --git a/tests/02_NAO_Gamma/314_NO_GO_dm_out/KPT b/tests/02_NAO_Gamma/019_NO_sol_H2O/KPT similarity index 100% rename from tests/02_NAO_Gamma/314_NO_GO_dm_out/KPT rename to tests/02_NAO_Gamma/019_NO_sol_H2O/KPT diff --git a/tests/02_NAO_Gamma/315_NO_sol_H2O/README b/tests/02_NAO_Gamma/019_NO_sol_H2O/README similarity index 100% rename from tests/02_NAO_Gamma/315_NO_sol_H2O/README rename to tests/02_NAO_Gamma/019_NO_sol_H2O/README diff --git a/tests/02_NAO_Gamma/315_NO_sol_H2O/STRU b/tests/02_NAO_Gamma/019_NO_sol_H2O/STRU similarity index 100% rename from tests/02_NAO_Gamma/315_NO_sol_H2O/STRU rename to tests/02_NAO_Gamma/019_NO_sol_H2O/STRU diff --git a/tests/02_NAO_Gamma/315_NO_sol_H2O/result.ref b/tests/02_NAO_Gamma/019_NO_sol_H2O/result.ref similarity index 100% rename from tests/02_NAO_Gamma/315_NO_sol_H2O/result.ref rename to tests/02_NAO_Gamma/019_NO_sol_H2O/result.ref diff --git a/tests/02_NAO_Gamma/316_NO_scan_Si2/INPUT b/tests/02_NAO_Gamma/020_NO_SCAN_Si2/INPUT similarity index 100% rename from tests/02_NAO_Gamma/316_NO_scan_Si2/INPUT rename to tests/02_NAO_Gamma/020_NO_SCAN_Si2/INPUT diff --git a/tests/02_NAO_Gamma/316_NO_scan_Si2/README b/tests/02_NAO_Gamma/020_NO_SCAN_Si2/README similarity index 100% rename from tests/02_NAO_Gamma/316_NO_scan_Si2/README rename to tests/02_NAO_Gamma/020_NO_SCAN_Si2/README diff --git a/tests/02_NAO_Gamma/316_NO_scan_Si2/STRU b/tests/02_NAO_Gamma/020_NO_SCAN_Si2/STRU similarity index 100% rename from tests/02_NAO_Gamma/316_NO_scan_Si2/STRU rename to tests/02_NAO_Gamma/020_NO_SCAN_Si2/STRU diff --git a/tests/02_NAO_Gamma/316_NO_scan_Si2/result.ref b/tests/02_NAO_Gamma/020_NO_SCAN_Si2/result.ref similarity index 100% rename from tests/02_NAO_Gamma/316_NO_scan_Si2/result.ref rename to tests/02_NAO_Gamma/020_NO_SCAN_Si2/result.ref diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_MSST/INPUT b/tests/02_NAO_Gamma/021_NO_GO_MSST/INPUT similarity index 100% rename from tests/02_NAO_Gamma/320_NO_GO_MD_MSST/INPUT rename to tests/02_NAO_Gamma/021_NO_GO_MSST/INPUT diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_MSST/README b/tests/02_NAO_Gamma/021_NO_GO_MSST/README similarity index 100% rename from tests/02_NAO_Gamma/320_NO_GO_MD_MSST/README rename to tests/02_NAO_Gamma/021_NO_GO_MSST/README diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_MSST/STRU b/tests/02_NAO_Gamma/021_NO_GO_MSST/STRU similarity index 100% rename from tests/02_NAO_Gamma/320_NO_GO_MD_MSST/STRU rename to tests/02_NAO_Gamma/021_NO_GO_MSST/STRU diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_MSST/result.ref b/tests/02_NAO_Gamma/021_NO_GO_MSST/result.ref similarity index 100% rename from tests/02_NAO_Gamma/320_NO_GO_MD_MSST/result.ref rename to tests/02_NAO_Gamma/021_NO_GO_MSST/result.ref diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_MSST_level2/INPUT b/tests/02_NAO_Gamma/022_NO_GO_MSST2/INPUT similarity index 100% rename from tests/02_NAO_Gamma/320_NO_GO_MD_MSST_level2/INPUT rename to tests/02_NAO_Gamma/022_NO_GO_MSST2/INPUT diff --git a/tests/02_NAO_Gamma/315_NO_sol_H2O/KPT b/tests/02_NAO_Gamma/022_NO_GO_MSST2/KPT similarity index 100% rename from tests/02_NAO_Gamma/315_NO_sol_H2O/KPT rename to tests/02_NAO_Gamma/022_NO_GO_MSST2/KPT diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_MSST_level2/README b/tests/02_NAO_Gamma/022_NO_GO_MSST2/README similarity index 100% rename from tests/02_NAO_Gamma/320_NO_GO_MD_MSST_level2/README rename to tests/02_NAO_Gamma/022_NO_GO_MSST2/README diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_MSST_level2/STRU b/tests/02_NAO_Gamma/022_NO_GO_MSST2/STRU similarity index 100% rename from tests/02_NAO_Gamma/320_NO_GO_MD_MSST_level2/STRU rename to tests/02_NAO_Gamma/022_NO_GO_MSST2/STRU diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_MSST_level2/result.ref b/tests/02_NAO_Gamma/022_NO_GO_MSST2/result.ref similarity index 100% rename from tests/02_NAO_Gamma/320_NO_GO_MD_MSST_level2/result.ref rename to tests/02_NAO_Gamma/022_NO_GO_MSST2/result.ref diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_NVT/INPUT b/tests/02_NAO_Gamma/023_NO_GO_NVT/INPUT similarity index 100% rename from tests/02_NAO_Gamma/320_NO_GO_MD_NVT/INPUT rename to tests/02_NAO_Gamma/023_NO_GO_NVT/INPUT diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_NVT/README b/tests/02_NAO_Gamma/023_NO_GO_NVT/README similarity index 100% rename from tests/02_NAO_Gamma/320_NO_GO_MD_NVT/README rename to tests/02_NAO_Gamma/023_NO_GO_NVT/README diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_NVT/STRU b/tests/02_NAO_Gamma/023_NO_GO_NVT/STRU similarity index 100% rename from tests/02_NAO_Gamma/320_NO_GO_MD_NVT/STRU rename to tests/02_NAO_Gamma/023_NO_GO_NVT/STRU diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_NVT/result.ref b/tests/02_NAO_Gamma/023_NO_GO_NVT/result.ref similarity index 100% rename from tests/02_NAO_Gamma/320_NO_GO_MD_NVT/result.ref rename to tests/02_NAO_Gamma/023_NO_GO_NVT/result.ref diff --git a/tests/02_NAO_Gamma/321_NO_FeBiTe/INPUT b/tests/02_NAO_Gamma/024_NO_FeBiTe/INPUT similarity index 100% rename from tests/02_NAO_Gamma/321_NO_FeBiTe/INPUT rename to tests/02_NAO_Gamma/024_NO_FeBiTe/INPUT diff --git a/tests/02_NAO_Gamma/320_NO_GO_MD_MSST_level2/KPT b/tests/02_NAO_Gamma/024_NO_FeBiTe/KPT similarity index 100% rename from tests/02_NAO_Gamma/320_NO_GO_MD_MSST_level2/KPT rename to tests/02_NAO_Gamma/024_NO_FeBiTe/KPT diff --git a/tests/02_NAO_Gamma/321_NO_FeBiTe/STRU b/tests/02_NAO_Gamma/024_NO_FeBiTe/STRU similarity index 100% rename from tests/02_NAO_Gamma/321_NO_FeBiTe/STRU rename to tests/02_NAO_Gamma/024_NO_FeBiTe/STRU diff --git a/tests/02_NAO_Gamma/321_NO_FeBiTe/result.ref b/tests/02_NAO_Gamma/024_NO_FeBiTe/result.ref similarity index 100% rename from tests/02_NAO_Gamma/321_NO_FeBiTe/result.ref rename to tests/02_NAO_Gamma/024_NO_FeBiTe/result.ref diff --git a/tests/02_NAO_Gamma/345_NO_GO_BS/INPUT b/tests/02_NAO_Gamma/025_NO_GO_BS/INPUT similarity index 100% rename from tests/02_NAO_Gamma/345_NO_GO_BS/INPUT rename to tests/02_NAO_Gamma/025_NO_GO_BS/INPUT diff --git a/tests/02_NAO_Gamma/321_NO_FeBiTe/KPT b/tests/02_NAO_Gamma/025_NO_GO_BS/KPT similarity index 100% rename from tests/02_NAO_Gamma/321_NO_FeBiTe/KPT rename to tests/02_NAO_Gamma/025_NO_GO_BS/KPT diff --git a/tests/02_NAO_Gamma/345_NO_GO_BS/README b/tests/02_NAO_Gamma/025_NO_GO_BS/README similarity index 100% rename from tests/02_NAO_Gamma/345_NO_GO_BS/README rename to tests/02_NAO_Gamma/025_NO_GO_BS/README diff --git a/tests/02_NAO_Gamma/345_NO_GO_BS/STRU b/tests/02_NAO_Gamma/025_NO_GO_BS/STRU similarity index 100% rename from tests/02_NAO_Gamma/345_NO_GO_BS/STRU rename to tests/02_NAO_Gamma/025_NO_GO_BS/STRU diff --git a/tests/02_NAO_Gamma/345_NO_GO_BS/result.ref b/tests/02_NAO_Gamma/025_NO_GO_BS/result.ref similarity index 100% rename from tests/02_NAO_Gamma/345_NO_GO_BS/result.ref rename to tests/02_NAO_Gamma/025_NO_GO_BS/result.ref diff --git a/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/INPUT b/tests/02_NAO_Gamma/026_NO_GO_PU_AF/INPUT similarity index 70% rename from tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/INPUT rename to tests/02_NAO_Gamma/026_NO_GO_PU_AF/INPUT index 265bf608dc..5b735f3e29 100644 --- a/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/INPUT +++ b/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 b/tests/02_NAO_Gamma/026_NO_GO_PU_AF/KPT similarity index 100% rename from tests/02_NAO_Gamma/345_NO_GO_BS/KPT rename to tests/02_NAO_Gamma/026_NO_GO_PU_AF/KPT diff --git a/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/README b/tests/02_NAO_Gamma/026_NO_GO_PU_AF/README similarity index 100% rename from tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/README rename to tests/02_NAO_Gamma/026_NO_GO_PU_AF/README diff --git a/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/STRU b/tests/02_NAO_Gamma/026_NO_GO_PU_AF/STRU similarity index 89% rename from tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/STRU rename to tests/02_NAO_Gamma/026_NO_GO_PU_AF/STRU index bc7df2227b..b0f79de153 100644 --- a/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/STRU +++ b/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 new file mode 100644 index 0000000000..683704c915 --- /dev/null +++ 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 deleted file mode 100644 index e1e56e9fb9..0000000000 --- a/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/INPUT +++ /dev/null @@ -1,20 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -nbands 8 -calculation scf -#Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 - -gamma_only 1 -basis_type lcao -relax_nmax 1 - -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 diff --git a/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/README b/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/README deleted file mode 100644 index 0c33dd50af..0000000000 --- a/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/README +++ /dev/null @@ -1 +0,0 @@ -Si with dojo pseudopotentials diff --git a/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/STRU b/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/STRU deleted file mode 100644 index 313f729eb3..0000000000 --- a/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si_dojo_nsoc.upf - -NUMERICAL_ORBITAL -Si_dojo_6au.orb - -LATTICE_CONSTANT -10.2 #Lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.5 0.5 0.0 #Lattice vector 3 - -ATOMIC_POSITIONS -Cartesian -Si -0.0 -2 -0.00 0.00 0.00 0 0 0 -0.25 0.25 0.25 1 1 1 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 deleted file mode 100644 index 8840b172db..0000000000 --- a/tests/02_NAO_Gamma/302_NO_GO_DJ_Si/result.ref +++ /dev/null @@ -1,3 +0,0 @@ -etotref -196.2127686680483 -etotperatomref -98.1063843340 -totaltimeref 0.26507 diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF/result.ref b/tests/02_NAO_Gamma/304_NO_GO_AF/result.ref deleted file mode 100644 index dcaca19ee4..0000000000 --- a/tests/02_NAO_Gamma/304_NO_GO_AF/result.ref +++ /dev/null @@ -1,3 +0,0 @@ -etotref -6439.723354040379 -etotperatomref -3219.8616770202 -totaltimeref 3.75 diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/INPUT b/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/INPUT deleted file mode 100644 index 08276184c8..0000000000 --- a/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/INPUT +++ /dev/null @@ -1,37 +0,0 @@ -INPUT_PARAMETERS -suffix autotest -#nbands 40 - -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 - -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/README b/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/README deleted file mode 100644 index b3b2c2d6b0..0000000000 --- a/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/README +++ /dev/null @@ -1 +0,0 @@ -test for initial magnetization from atoms, anti-ferromagnetic Fe2, LCAO diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/mulliken.txt.ref b/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/mulliken.txt.ref deleted file mode 100644 index 9f5ac4050e..0000000000 --- a/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/mulliken.txt.ref +++ /dev/null @@ -1,100 +0,0 @@ -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 0.9666 0.7087 1.6753 0.2580 -s 1 0.9926 0.9357 1.9283 0.0569 -s 2 -0.0088 0.0035 -0.0052 -0.0123 -s 3 -0.0002 -0.0001 -0.0003 -0.0000 -SUM OVER M+Zeta 1.9503 1.6477 3.5980 0.3025 - -pz 0 0.9997 0.9998 1.9996 -0.0001 -px 0 0.9997 0.9998 1.9996 -0.0001 -py 0 0.9997 0.9998 1.9996 -0.0001 -SUM OVER M 2.9992 2.9995 5.9987 -0.0003 -pz 1 0.0003 0.0001 0.0004 0.0001 -px 1 0.0003 0.0001 0.0004 0.0001 -py 1 0.0003 0.0001 0.0004 0.0001 -SUM OVER M 0.0008 0.0004 0.0012 0.0003 -SUM OVER M+Zeta 3.0000 3.0000 5.9999 0.0000 - -dz^2 0 0.9964 0.0907 1.0872 0.9057 -dxz 0 0.9979 0.4052 1.4031 0.5927 -dyz 0 0.9979 0.4052 1.4031 0.5927 -dx^2-y^2 0 0.9964 0.0907 1.0872 0.9057 -dxy 0 0.9979 0.4052 1.4031 0.5927 -SUM OVER M 4.9866 1.3970 6.3835 3.5896 -dz^2 1 0.0036 0.0000 0.0036 0.0035 -dxz 1 0.0031 0.0007 0.0038 0.0024 -dyz 1 0.0031 0.0007 0.0038 0.0024 -dx^2-y^2 1 0.0036 0.0000 0.0036 0.0035 -dxy 1 0.0031 0.0007 0.0038 0.0024 -SUM OVER M 0.0164 0.0021 0.0185 0.0143 -SUM OVER M+Zeta 5.0030 1.3991 6.4020 3.6039 - -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 9.9532 6.0468 16.0000 3.9064 - -Total Charge on atom: Fe1 16.0000 -Total Magnetism on atom: Fe1 3.9064 - - -1 Zeta of Fe2 Spin 1 Spin 2 Sum Diff -s 0 0.7087 0.9666 1.6753 -0.2580 -s 1 0.9357 0.9926 1.9283 -0.0569 -s 2 0.0035 -0.0088 -0.0052 0.0123 -s 3 -0.0001 -0.0002 -0.0003 0.0000 -SUM OVER M+Zeta 1.6477 1.9503 3.5980 -0.3025 - -pz 0 0.9998 0.9997 1.9996 0.0001 -px 0 0.9998 0.9997 1.9996 0.0001 -py 0 0.9998 0.9997 1.9996 0.0001 -SUM OVER M 2.9995 2.9992 5.9987 0.0003 -pz 1 0.0001 0.0003 0.0004 -0.0001 -px 1 0.0001 0.0003 0.0004 -0.0001 -py 1 0.0001 0.0003 0.0004 -0.0001 -SUM OVER M 0.0004 0.0008 0.0012 -0.0003 -SUM OVER M+Zeta 3.0000 3.0000 5.9999 -0.0000 - -dz^2 0 0.0907 0.9964 1.0872 -0.9057 -dxz 0 0.4052 0.9979 1.4031 -0.5927 -dyz 0 0.4052 0.9979 1.4031 -0.5927 -dx^2-y^2 0 0.0907 0.9964 1.0872 -0.9057 -dxy 0 0.4052 0.9979 1.4031 -0.5927 -SUM OVER M 1.3970 4.9866 6.3836 -3.5896 -dz^2 1 0.0000 0.0036 0.0036 -0.0035 -dxz 1 0.0007 0.0031 0.0038 -0.0024 -dyz 1 0.0007 0.0031 0.0038 -0.0024 -dx^2-y^2 1 0.0000 0.0036 0.0036 -0.0035 -dxy 1 0.0007 0.0031 0.0038 -0.0024 -SUM OVER M 0.0021 0.0164 0.0185 -0.0143 -SUM OVER M+Zeta 1.3991 5.0030 6.4020 -3.6039 - -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 6.0468 9.9532 16.0000 -3.9064 - -Total Charge on atom: Fe2 16.0000 -Total Magnetism on atom: Fe2 -3.9064 - - diff --git a/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/result.ref b/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/result.ref deleted file mode 100644 index 42250e06c7..0000000000 --- a/tests/02_NAO_Gamma/304_NO_GO_AF_atommag/result.ref +++ /dev/null @@ -1,4 +0,0 @@ -etotref -6439.723354042143 -etotperatomref -3219.8616770211 -Compare_mulliken_pass 0 -totaltimeref 8.70 diff --git a/tests/02_NAO_Gamma/304_NO_GO_FM/result.ref b/tests/02_NAO_Gamma/304_NO_GO_FM/result.ref deleted file mode 100644 index 91ef50eac0..0000000000 --- a/tests/02_NAO_Gamma/304_NO_GO_FM/result.ref +++ /dev/null @@ -1,6 +0,0 @@ -etotref -6444.876210718848 -etotperatomref -3222.4381053594 -pointgroupref O_h -spacegroupref O_h -nksibzref 1 -totaltimeref 4.14 diff --git a/tests/02_NAO_Gamma/304_NO_GO_ocp/INPUT b/tests/02_NAO_Gamma/304_NO_GO_ocp/INPUT deleted file mode 100644 index 66a3a3021c..0000000000 --- a/tests/02_NAO_Gamma/304_NO_GO_ocp/INPUT +++ /dev/null @@ -1,32 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 24 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 1 - -#Parameters (2.Iteration) -ecutwfc 20 -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 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_ndim 15 -mixing_gg0 1.5 - -ocp 1 -ocp_set 32*1 16*0 diff --git a/tests/02_NAO_Gamma/304_NO_GO_ocp/result.ref b/tests/02_NAO_Gamma/304_NO_GO_ocp/result.ref deleted file mode 100644 index b19412e57b..0000000000 --- a/tests/02_NAO_Gamma/304_NO_GO_ocp/result.ref +++ /dev/null @@ -1,6 +0,0 @@ -etotref -6387.741962241881 -etotperatomref -3193.8709811209 -pointgroupref O_h -spacegroupref O_h -nksibzref 1 -totaltimeref 5.12 diff --git a/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/result.ref b/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/result.ref deleted file mode 100644 index a589ebf7e9..0000000000 --- a/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/result.ref +++ /dev/null @@ -1,3 +0,0 @@ -etotref -7297.9940833587907036 -etotperatomref -1824.4985208397 -totaltimeref 10.87 diff --git a/tests/02_NAO_Gamma/CASES_CPU.txt b/tests/02_NAO_Gamma/CASES_CPU.txt index ce1fa7b0a9..8a2246215e 100644 --- a/tests/02_NAO_Gamma/CASES_CPU.txt +++ b/tests/02_NAO_Gamma/CASES_CPU.txt @@ -1,27 +1,26 @@ -301_NO_GO_15_CF_CS -302_NO_GO_DJ_Si -304_NO_GO_AF -304_NO_GO_AF_atommag -304_NO_GO_FM -304_NO_GO_ocp -307_NO_GO_OH -307_NO_GO_OXC -308_NO_GO_CF_RE -308_NO_GO_CS_CR -308_NO_GO_RE_MB -311_NO_GO_elec_minus -311_NO_GO_S2_elec_minus -312_NO_GO_get_wf -312_NO_GO_wfc_file -312_NO_GO_wfc_get_pchg -312_NO_GO_wfc_out -313_NO_GO_mulliken -314_NO_GO_dm_out -315_NO_sol_H2O -316_NO_scan_Si2 -320_NO_GO_MD_MSST -320_NO_GO_MD_MSST_level2 -320_NO_GO_MD_NVT -321_NO_FeBiTe -345_NO_GO_BS -360_NO_15_GO_PU_AF +001_NO_GO_15_CF_CS +002_NO_GO_AF +003_NO_GO_AF_mag +004_NO_GO_FM +005_NO_GO_ocp +006_NO_GO_OH +007_NO_GO_OXC +008_NO_GO_CF_RE +009_NO_GO_CS_CR +010_NO_GO_RE_MB +011_NO_GO_elec_minus +012_NO_GO_S2_elec_minus +013_NO_GO_get_wf +014_NO_GO_wfc_file +015_NO_GO_wfc_get_pchg +016_NO_GO_wfc_out +017_NO_GO_mulliken +018_NO_GO_dm_out +019_NO_sol_H2O +020_NO_SCAN_Si2 +021_NO_GO_MSST +022_NO_GO_MSST2 +023_NO_GO_NVT +024_NO_FeBiTe +025_NO_GO_BS +026_NO_GO_PU_AF diff --git a/tests/03_NAO_multik/201_NO_15_f_pseudopots/INPUT b/tests/03_NAO_multik/01_NO_KP_15_f/INPUT similarity index 100% rename from tests/03_NAO_multik/201_NO_15_f_pseudopots/INPUT rename to tests/03_NAO_multik/01_NO_KP_15_f/INPUT diff --git a/tests/03_NAO_multik/201_NO_15_f_pseudopots/KPT b/tests/03_NAO_multik/01_NO_KP_15_f/KPT similarity index 100% rename from tests/03_NAO_multik/201_NO_15_f_pseudopots/KPT rename to tests/03_NAO_multik/01_NO_KP_15_f/KPT diff --git a/tests/03_NAO_multik/201_NO_15_f_pseudopots/README b/tests/03_NAO_multik/01_NO_KP_15_f/README similarity index 100% rename from tests/03_NAO_multik/201_NO_15_f_pseudopots/README rename to tests/03_NAO_multik/01_NO_KP_15_f/README diff --git a/tests/03_NAO_multik/201_NO_15_f_pseudopots/STRU b/tests/03_NAO_multik/01_NO_KP_15_f/STRU similarity index 100% rename from tests/03_NAO_multik/201_NO_15_f_pseudopots/STRU rename to tests/03_NAO_multik/01_NO_KP_15_f/STRU diff --git a/tests/03_NAO_multik/201_NO_15_f_pseudopots/refElecStaticPot.cube b/tests/03_NAO_multik/01_NO_KP_15_f/refElecStaticPot.cube similarity index 100% rename from tests/03_NAO_multik/201_NO_15_f_pseudopots/refElecStaticPot.cube rename to tests/03_NAO_multik/01_NO_KP_15_f/refElecStaticPot.cube diff --git a/tests/03_NAO_multik/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr b/tests/03_NAO_multik/01_NO_KP_15_f/refdata-DMR-sparse_SPIN0.csr similarity index 100% rename from tests/03_NAO_multik/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr rename to tests/03_NAO_multik/01_NO_KP_15_f/refdata-DMR-sparse_SPIN0.csr diff --git a/tests/03_NAO_multik/201_NO_15_f_pseudopots/result.ref b/tests/03_NAO_multik/01_NO_KP_15_f/result.ref similarity index 100% rename from tests/03_NAO_multik/201_NO_15_f_pseudopots/result.ref rename to tests/03_NAO_multik/01_NO_KP_15_f/result.ref diff --git a/tests/03_NAO_multik/201_NO_KP_15_CF_CS_Si/INPUT b/tests/03_NAO_multik/02_NO_KP_15/INPUT similarity index 100% rename from tests/03_NAO_multik/201_NO_KP_15_CF_CS_Si/INPUT rename to tests/03_NAO_multik/02_NO_KP_15/INPUT diff --git a/tests/03_NAO_multik/201_NO_GTH_CF_CS_Si/KPT b/tests/03_NAO_multik/02_NO_KP_15/KPT similarity index 100% rename from tests/03_NAO_multik/201_NO_GTH_CF_CS_Si/KPT rename to tests/03_NAO_multik/02_NO_KP_15/KPT diff --git a/tests/03_NAO_multik/201_NO_KP_15_CF_CS_Si/README b/tests/03_NAO_multik/02_NO_KP_15/README similarity index 100% rename from tests/03_NAO_multik/201_NO_KP_15_CF_CS_Si/README rename to tests/03_NAO_multik/02_NO_KP_15/README diff --git a/tests/03_NAO_multik/201_NO_KP_15_CF_CS_Si/STRU b/tests/03_NAO_multik/02_NO_KP_15/STRU similarity index 100% rename from tests/03_NAO_multik/201_NO_KP_15_CF_CS_Si/STRU rename to tests/03_NAO_multik/02_NO_KP_15/STRU diff --git a/tests/03_NAO_multik/201_NO_KP_15_CF_CS_Si/result.ref b/tests/03_NAO_multik/02_NO_KP_15/result.ref similarity index 100% rename from tests/03_NAO_multik/201_NO_KP_15_CF_CS_Si/result.ref rename to tests/03_NAO_multik/02_NO_KP_15/result.ref diff --git a/tests/03_NAO_multik/201_NO_15_pseudopots_kpar/INPUT b/tests/03_NAO_multik/03_NO_KP_15_kpar/INPUT similarity index 100% rename from tests/03_NAO_multik/201_NO_15_pseudopots_kpar/INPUT rename to tests/03_NAO_multik/03_NO_KP_15_kpar/INPUT diff --git a/tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/KPT b/tests/03_NAO_multik/03_NO_KP_15_kpar/KPT similarity index 100% rename from tests/02_NAO_Gamma/360_NO_15_GO_PU_AF/KPT rename to tests/03_NAO_multik/03_NO_KP_15_kpar/KPT diff --git a/tests/03_NAO_multik/201_NO_15_pseudopots_kpar/README b/tests/03_NAO_multik/03_NO_KP_15_kpar/README similarity index 100% rename from tests/03_NAO_multik/201_NO_15_pseudopots_kpar/README rename to tests/03_NAO_multik/03_NO_KP_15_kpar/README diff --git a/tests/03_NAO_multik/201_NO_15_pseudopots/STRU b/tests/03_NAO_multik/03_NO_KP_15_kpar/STRU similarity index 100% rename from tests/03_NAO_multik/201_NO_15_pseudopots/STRU rename to tests/03_NAO_multik/03_NO_KP_15_kpar/STRU diff --git a/tests/03_NAO_multik/201_NO_15_pseudopots_kpar/result.ref b/tests/03_NAO_multik/03_NO_KP_15_kpar/result.ref similarity index 100% rename from tests/03_NAO_multik/201_NO_15_pseudopots_kpar/result.ref rename to tests/03_NAO_multik/03_NO_KP_15_kpar/result.ref diff --git a/tests/03_NAO_multik/201_NO_GTH_CF_CS_Si/INPUT b/tests/03_NAO_multik/04_NO_KP_GTH/INPUT similarity index 100% rename from tests/03_NAO_multik/201_NO_GTH_CF_CS_Si/INPUT rename to tests/03_NAO_multik/04_NO_KP_GTH/INPUT diff --git a/tests/03_NAO_multik/201_NO_KP_15_CF_CS_Si/KPT b/tests/03_NAO_multik/04_NO_KP_GTH/KPT similarity index 100% rename from tests/03_NAO_multik/201_NO_KP_15_CF_CS_Si/KPT rename to tests/03_NAO_multik/04_NO_KP_GTH/KPT diff --git a/tests/03_NAO_multik/201_NO_GTH_CF_CS_Si/README b/tests/03_NAO_multik/04_NO_KP_GTH/README similarity index 100% rename from tests/03_NAO_multik/201_NO_GTH_CF_CS_Si/README rename to tests/03_NAO_multik/04_NO_KP_GTH/README diff --git a/tests/03_NAO_multik/201_NO_GTH_CF_CS_Si/STRU b/tests/03_NAO_multik/04_NO_KP_GTH/STRU similarity index 100% rename from tests/03_NAO_multik/201_NO_GTH_CF_CS_Si/STRU rename to tests/03_NAO_multik/04_NO_KP_GTH/STRU diff --git a/tests/03_NAO_multik/201_NO_GTH_CF_CS_Si/result.ref b/tests/03_NAO_multik/04_NO_KP_GTH/result.ref similarity index 100% rename from tests/03_NAO_multik/201_NO_GTH_CF_CS_Si/result.ref rename to tests/03_NAO_multik/04_NO_KP_GTH/result.ref diff --git a/tests/03_NAO_multik/201_NO_KP_DJ_CF_CS_GaAs/INPUT b/tests/03_NAO_multik/05_NO_KP_DJ/INPUT similarity index 63% rename from tests/03_NAO_multik/201_NO_KP_DJ_CF_CS_GaAs/INPUT rename to tests/03_NAO_multik/05_NO_KP_DJ/INPUT index 7076d40ae4..72d74ae808 100644 --- a/tests/03_NAO_multik/201_NO_KP_DJ_CF_CS_GaAs/INPUT +++ b/tests/03_NAO_multik/05_NO_KP_DJ/INPUT @@ -1,6 +1,5 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest +suffix autotest pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB @@ -10,25 +9,24 @@ gamma_only 0 calculation scf symmetry 0 -#test_force 1 -relax_nmax 1 +relax_nmax 1 force_thr_ev 0.001 out_level ie -relax_method cg -smearing_method gaussian -smearing_sigma 0.001 +smearing_method gaussian +smearing_sigma 0.001 + #Parameters (3.PW) ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 +scf_thr 1e-6 +scf_nmax 100 #Parameters (LCAO) basis_type lcao ks_solver scalapack_gvx -chg_extrap second-order +chg_extrap second-order out_dm 0 -pw_diag_thr 0.00001 +pw_diag_thr 0.00001 mixing_type broyden mixing_beta 0.4 @@ -37,3 +35,5 @@ mixing_ndim 5 cal_force 1 cal_stress 1 + +#test_force 1 diff --git a/tests/03_NAO_multik/201_NO_KP_DJ_CF_CS_GaAs/KPT b/tests/03_NAO_multik/05_NO_KP_DJ/KPT similarity index 100% rename from tests/03_NAO_multik/201_NO_KP_DJ_CF_CS_GaAs/KPT rename to tests/03_NAO_multik/05_NO_KP_DJ/KPT diff --git a/tests/03_NAO_multik/201_NO_KP_DJ_CF_CS_GaAs/README b/tests/03_NAO_multik/05_NO_KP_DJ/README similarity index 100% rename from tests/03_NAO_multik/201_NO_KP_DJ_CF_CS_GaAs/README rename to tests/03_NAO_multik/05_NO_KP_DJ/README diff --git a/tests/03_NAO_multik/201_NO_KP_DJ_CF_CS_GaAs/STRU b/tests/03_NAO_multik/05_NO_KP_DJ/STRU similarity index 100% rename from tests/03_NAO_multik/201_NO_KP_DJ_CF_CS_GaAs/STRU rename to tests/03_NAO_multik/05_NO_KP_DJ/STRU diff --git a/tests/03_NAO_multik/201_NO_KP_DJ_CF_CS_GaAs/result.ref b/tests/03_NAO_multik/05_NO_KP_DJ/result.ref similarity index 100% rename from tests/03_NAO_multik/201_NO_KP_DJ_CF_CS_GaAs/result.ref rename to tests/03_NAO_multik/05_NO_KP_DJ/result.ref diff --git a/tests/03_NAO_multik/201_NO_OU_pseudopots/INPUT b/tests/03_NAO_multik/06_NO_KP_OU/INPUT similarity index 100% rename from tests/03_NAO_multik/201_NO_OU_pseudopots/INPUT rename to tests/03_NAO_multik/06_NO_KP_OU/INPUT diff --git a/tests/03_NAO_multik/201_NO_KP_DJ_Si/KPT b/tests/03_NAO_multik/06_NO_KP_OU/KPT similarity index 100% rename from tests/03_NAO_multik/201_NO_KP_DJ_Si/KPT rename to tests/03_NAO_multik/06_NO_KP_OU/KPT diff --git a/tests/03_NAO_multik/201_NO_OU_pseudopots/README b/tests/03_NAO_multik/06_NO_KP_OU/README similarity index 100% rename from tests/03_NAO_multik/201_NO_OU_pseudopots/README rename to tests/03_NAO_multik/06_NO_KP_OU/README diff --git a/tests/03_NAO_multik/201_NO_OU_pseudopots/STRU b/tests/03_NAO_multik/06_NO_KP_OU/STRU similarity index 100% rename from tests/03_NAO_multik/201_NO_OU_pseudopots/STRU rename to tests/03_NAO_multik/06_NO_KP_OU/STRU diff --git a/tests/03_NAO_multik/201_NO_OU_pseudopots/result.ref b/tests/03_NAO_multik/06_NO_KP_OU/result.ref similarity index 100% rename from tests/03_NAO_multik/201_NO_OU_pseudopots/result.ref rename to tests/03_NAO_multik/06_NO_KP_OU/result.ref diff --git a/tests/03_NAO_multik/201_NO_upf201_pseudopots/INPUT b/tests/03_NAO_multik/07_NO_KP_UPF201/INPUT similarity index 100% rename from tests/03_NAO_multik/201_NO_upf201_pseudopots/INPUT rename to tests/03_NAO_multik/07_NO_KP_UPF201/INPUT diff --git a/tests/03_NAO_multik/201_NO_OU_pseudopots/KPT b/tests/03_NAO_multik/07_NO_KP_UPF201/KPT similarity index 100% rename from tests/03_NAO_multik/201_NO_OU_pseudopots/KPT rename to tests/03_NAO_multik/07_NO_KP_UPF201/KPT diff --git a/tests/03_NAO_multik/201_NO_upf201_pseudopots/README b/tests/03_NAO_multik/07_NO_KP_UPF201/README similarity index 100% rename from tests/03_NAO_multik/201_NO_upf201_pseudopots/README rename to tests/03_NAO_multik/07_NO_KP_UPF201/README diff --git 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index 100% rename from tests/03_NAO_multik/201_NO_15_pseudopots/KPT rename to tests/03_NAO_multik/09_NO_S1_smallg/KPT diff --git a/tests/03_NAO_multik/203_NO_CF_CS_S1_smallg/README b/tests/03_NAO_multik/09_NO_S1_smallg/README similarity index 100% rename from tests/03_NAO_multik/203_NO_CF_CS_S1_smallg/README rename to tests/03_NAO_multik/09_NO_S1_smallg/README diff --git a/tests/03_NAO_multik/203_NO_CF_CS_S1_smallg/STRU b/tests/03_NAO_multik/09_NO_S1_smallg/STRU similarity index 100% rename from tests/03_NAO_multik/203_NO_CF_CS_S1_smallg/STRU rename to tests/03_NAO_multik/09_NO_S1_smallg/STRU diff --git a/tests/03_NAO_multik/203_NO_CF_CS_S1_smallg/result.ref b/tests/03_NAO_multik/09_NO_S1_smallg/result.ref similarity index 100% rename from tests/03_NAO_multik/203_NO_CF_CS_S1_smallg/result.ref rename to tests/03_NAO_multik/09_NO_S1_smallg/result.ref diff --git a/tests/03_NAO_multik/203_NO_CF_CS_S2_smallg/INPUT b/tests/03_NAO_multik/10_NO_S2_smallg/INPUT similarity index 100% rename from tests/03_NAO_multik/203_NO_CF_CS_S2_smallg/INPUT rename to tests/03_NAO_multik/10_NO_S2_smallg/INPUT diff --git a/tests/03_NAO_multik/201_NO_15_pseudopots_kpar/KPT b/tests/03_NAO_multik/10_NO_S2_smallg/KPT similarity index 100% rename from tests/03_NAO_multik/201_NO_15_pseudopots_kpar/KPT rename to tests/03_NAO_multik/10_NO_S2_smallg/KPT diff --git a/tests/03_NAO_multik/203_NO_CF_CS_S2_smallg/README b/tests/03_NAO_multik/10_NO_S2_smallg/README similarity index 100% rename from tests/03_NAO_multik/203_NO_CF_CS_S2_smallg/README rename to tests/03_NAO_multik/10_NO_S2_smallg/README diff --git a/tests/03_NAO_multik/203_NO_CF_CS_S2_smallg/STRU b/tests/03_NAO_multik/10_NO_S2_smallg/STRU similarity index 100% rename from tests/03_NAO_multik/203_NO_CF_CS_S2_smallg/STRU rename to tests/03_NAO_multik/10_NO_S2_smallg/STRU diff --git a/tests/03_NAO_multik/203_NO_CF_CS_S2_smallg/result.ref b/tests/03_NAO_multik/10_NO_S2_smallg/result.ref similarity index 100% rename from tests/03_NAO_multik/203_NO_CF_CS_S2_smallg/result.ref rename to tests/03_NAO_multik/10_NO_S2_smallg/result.ref diff --git a/tests/03_NAO_multik/204_NO_KP_AFM/INPUT b/tests/03_NAO_multik/11_NO_KP_AFM/INPUT similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_AFM/INPUT rename to tests/03_NAO_multik/11_NO_KP_AFM/INPUT diff --git a/tests/03_NAO_multik/204_NO_KP_AFM/KPT b/tests/03_NAO_multik/11_NO_KP_AFM/KPT similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_AFM/KPT rename to tests/03_NAO_multik/11_NO_KP_AFM/KPT diff --git a/tests/03_NAO_multik/204_NO_KP_AFM/README b/tests/03_NAO_multik/11_NO_KP_AFM/README similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_AFM/README rename to tests/03_NAO_multik/11_NO_KP_AFM/README diff --git a/tests/03_NAO_multik/204_NO_KP_AFM/STRU b/tests/03_NAO_multik/11_NO_KP_AFM/STRU similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_AFM/STRU rename to tests/03_NAO_multik/11_NO_KP_AFM/STRU diff --git a/tests/03_NAO_multik/204_NO_KP_AFM/mulliken.txt.ref b/tests/03_NAO_multik/11_NO_KP_AFM/mulliken.txt.ref similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_AFM/mulliken.txt.ref rename to tests/03_NAO_multik/11_NO_KP_AFM/mulliken.txt.ref diff --git a/tests/03_NAO_multik/204_NO_KP_AFM/result.ref b/tests/03_NAO_multik/11_NO_KP_AFM/result.ref similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_AFM/result.ref rename to tests/03_NAO_multik/11_NO_KP_AFM/result.ref diff --git a/tests/03_NAO_multik/204_NO_KP_FM/INPUT b/tests/03_NAO_multik/12_NO_KP_FM/INPUT similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_FM/INPUT rename to tests/03_NAO_multik/12_NO_KP_FM/INPUT diff --git a/tests/03_NAO_multik/204_NO_KP_FM/KPT b/tests/03_NAO_multik/12_NO_KP_FM/KPT similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_FM/KPT rename to tests/03_NAO_multik/12_NO_KP_FM/KPT diff --git a/tests/03_NAO_multik/204_NO_KP_FM/README b/tests/03_NAO_multik/12_NO_KP_FM/README similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_FM/README rename to tests/03_NAO_multik/12_NO_KP_FM/README diff --git a/tests/02_NAO_Gamma/304_NO_GO_FM/STRU b/tests/03_NAO_multik/12_NO_KP_FM/STRU similarity index 88% rename from tests/02_NAO_Gamma/304_NO_GO_FM/STRU rename to tests/03_NAO_multik/12_NO_KP_FM/STRU index 92fda6144e..342dc5ebea 100644 --- a/tests/02_NAO_Gamma/304_NO_GO_FM/STRU +++ b/tests/03_NAO_multik/12_NO_KP_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/03_NAO_multik/204_NO_KP_FM/result.ref b/tests/03_NAO_multik/12_NO_KP_FM/result.ref similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_FM/result.ref rename to tests/03_NAO_multik/12_NO_KP_FM/result.ref diff --git a/tests/03_NAO_multik/204_NO_KP_NC/INPUT b/tests/03_NAO_multik/13_NO_KP_NC/INPUT similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_NC/INPUT rename to tests/03_NAO_multik/13_NO_KP_NC/INPUT diff --git a/tests/03_NAO_multik/204_NO_KP_NC/KPT b/tests/03_NAO_multik/13_NO_KP_NC/KPT similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_NC/KPT rename to tests/03_NAO_multik/13_NO_KP_NC/KPT diff --git a/tests/03_NAO_multik/204_NO_KP_NC/README b/tests/03_NAO_multik/13_NO_KP_NC/README similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_NC/README rename to tests/03_NAO_multik/13_NO_KP_NC/README diff --git a/tests/03_NAO_multik/204_NO_KP_NC/STRU b/tests/03_NAO_multik/13_NO_KP_NC/STRU similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_NC/STRU rename to tests/03_NAO_multik/13_NO_KP_NC/STRU diff --git a/tests/03_NAO_multik/204_NO_KP_NC/result.ref b/tests/03_NAO_multik/13_NO_KP_NC/result.ref similarity index 100% rename from tests/03_NAO_multik/204_NO_KP_NC/result.ref rename to tests/03_NAO_multik/13_NO_KP_NC/result.ref diff --git a/tests/03_NAO_multik/204_NO_NC/INPUT b/tests/03_NAO_multik/14_NO_KP_NC/INPUT similarity index 100% rename from tests/03_NAO_multik/204_NO_NC/INPUT rename to tests/03_NAO_multik/14_NO_KP_NC/INPUT diff --git a/tests/03_NAO_multik/204_NO_NC/KPT b/tests/03_NAO_multik/14_NO_KP_NC/KPT similarity index 100% rename from tests/03_NAO_multik/204_NO_NC/KPT rename to tests/03_NAO_multik/14_NO_KP_NC/KPT diff --git a/tests/03_NAO_multik/204_NO_NC/README b/tests/03_NAO_multik/14_NO_KP_NC/README similarity index 100% rename from tests/03_NAO_multik/204_NO_NC/README rename to tests/03_NAO_multik/14_NO_KP_NC/README diff --git a/tests/03_NAO_multik/204_NO_NC/STRU b/tests/03_NAO_multik/14_NO_KP_NC/STRU similarity index 100% rename from tests/03_NAO_multik/204_NO_NC/STRU rename to tests/03_NAO_multik/14_NO_KP_NC/STRU diff --git a/tests/03_NAO_multik/204_NO_NC/mulliken.txt.ref b/tests/03_NAO_multik/14_NO_KP_NC/mulliken.txt.ref similarity index 100% rename from tests/03_NAO_multik/204_NO_NC/mulliken.txt.ref rename to tests/03_NAO_multik/14_NO_KP_NC/mulliken.txt.ref diff --git a/tests/03_NAO_multik/204_NO_NC/result.ref b/tests/03_NAO_multik/14_NO_KP_NC/result.ref similarity index 100% rename from tests/03_NAO_multik/204_NO_NC/result.ref rename to tests/03_NAO_multik/14_NO_KP_NC/result.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OB/INPUT b/tests/03_NAO_multik/15_NO_KP_OB/INPUT similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OB/INPUT rename to tests/03_NAO_multik/15_NO_KP_OB/INPUT diff --git a/tests/03_NAO_multik/207_NO_KP_OB/KPT b/tests/03_NAO_multik/15_NO_KP_OB/KPT similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OB/KPT rename to tests/03_NAO_multik/15_NO_KP_OB/KPT diff --git a/tests/03_NAO_multik/207_NO_KP_OB/README b/tests/03_NAO_multik/15_NO_KP_OB/README similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OB/README rename to tests/03_NAO_multik/15_NO_KP_OB/README diff --git a/tests/03_NAO_multik/207_NO_KP_OB/SPIN1_CHG.cube 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similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH/result.ref rename to tests/03_NAO_multik/17_NO_KP_OH/result.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OH2/INPUT b/tests/03_NAO_multik/18_NO_KP_OH2/INPUT similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH2/INPUT rename to tests/03_NAO_multik/18_NO_KP_OH2/INPUT diff --git a/tests/03_NAO_multik/207_NO_KP_OH2/KPT b/tests/03_NAO_multik/18_NO_KP_OH2/KPT similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH2/KPT rename to tests/03_NAO_multik/18_NO_KP_OH2/KPT diff --git a/tests/03_NAO_multik/207_NO_KP_OH2/README b/tests/03_NAO_multik/18_NO_KP_OH2/README similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH2/README rename to tests/03_NAO_multik/18_NO_KP_OH2/README diff --git a/tests/03_NAO_multik/207_NO_KP_OH/STRU b/tests/03_NAO_multik/18_NO_KP_OH2/STRU similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH/STRU rename to tests/03_NAO_multik/18_NO_KP_OH2/STRU diff --git a/tests/03_NAO_multik/207_NO_KP_OH2/data-HR-sparse_SPIN0.csr.ref b/tests/03_NAO_multik/18_NO_KP_OH2/data-HR-sparse_SPIN0.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH2/data-HR-sparse_SPIN0.csr.ref rename to tests/03_NAO_multik/18_NO_KP_OH2/data-HR-sparse_SPIN0.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OH2/data-SR-sparse_SPIN0.csr.ref b/tests/03_NAO_multik/18_NO_KP_OH2/data-SR-sparse_SPIN0.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH2/data-SR-sparse_SPIN0.csr.ref rename to tests/03_NAO_multik/18_NO_KP_OH2/data-SR-sparse_SPIN0.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OH2/result.ref b/tests/03_NAO_multik/18_NO_KP_OH2/result.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH2/result.ref rename to tests/03_NAO_multik/18_NO_KP_OH2/result.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OH_nscf/INPUT b/tests/03_NAO_multik/19_NO_KP_OH_nscf/INPUT similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH_nscf/INPUT rename to tests/03_NAO_multik/19_NO_KP_OH_nscf/INPUT diff --git a/tests/03_NAO_multik/207_NO_KP_OH_nscf/KPT b/tests/03_NAO_multik/19_NO_KP_OH_nscf/KPT similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH_nscf/KPT rename to tests/03_NAO_multik/19_NO_KP_OH_nscf/KPT diff --git a/tests/03_NAO_multik/207_NO_KP_OH_nscf/README b/tests/03_NAO_multik/19_NO_KP_OH_nscf/README similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH_nscf/README rename to tests/03_NAO_multik/19_NO_KP_OH_nscf/README diff --git a/tests/03_NAO_multik/207_NO_KP_OH_nscf/SPIN1_CHG.cube b/tests/03_NAO_multik/19_NO_KP_OH_nscf/SPIN1_CHG.cube similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH_nscf/SPIN1_CHG.cube rename to tests/03_NAO_multik/19_NO_KP_OH_nscf/SPIN1_CHG.cube diff --git a/tests/03_NAO_multik/207_NO_KP_OH2/STRU b/tests/03_NAO_multik/19_NO_KP_OH_nscf/STRU similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH2/STRU rename to tests/03_NAO_multik/19_NO_KP_OH_nscf/STRU diff --git a/tests/03_NAO_multik/207_NO_KP_OH_nscf/data-SR-sparse_SPIN0.csr.ref b/tests/03_NAO_multik/19_NO_KP_OH_nscf/data-SR-sparse_SPIN0.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH_nscf/data-SR-sparse_SPIN0.csr.ref rename to tests/03_NAO_multik/19_NO_KP_OH_nscf/data-SR-sparse_SPIN0.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OH_nscf/data-TR-sparse_SPIN0.csr.ref b/tests/03_NAO_multik/19_NO_KP_OH_nscf/data-TR-sparse_SPIN0.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH_nscf/data-TR-sparse_SPIN0.csr.ref rename to tests/03_NAO_multik/19_NO_KP_OH_nscf/data-TR-sparse_SPIN0.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OH_nscf/data-rR-sparse.csr.ref b/tests/03_NAO_multik/19_NO_KP_OH_nscf/data-rR-sparse.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH_nscf/data-rR-sparse.csr.ref rename to tests/03_NAO_multik/19_NO_KP_OH_nscf/data-rR-sparse.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OH_nscf/result.ref b/tests/03_NAO_multik/19_NO_KP_OH_nscf/result.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH_nscf/result.ref rename to tests/03_NAO_multik/19_NO_KP_OH_nscf/result.ref diff --git a/tests/03_NAO_multik/201_NO_15_pseudopots/INPUT b/tests/03_NAO_multik/201_NO_15_pseudopots/INPUT deleted file mode 100644 index 46db64be67..0000000000 --- a/tests/03_NAO_multik/201_NO_15_pseudopots/INPUT +++ /dev/null @@ -1,26 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 6 -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -#Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 100 - - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 diff --git a/tests/03_NAO_multik/201_NO_15_pseudopots/README b/tests/03_NAO_multik/201_NO_15_pseudopots/README deleted file mode 100644 index cb1735a703..0000000000 --- a/tests/03_NAO_multik/201_NO_15_pseudopots/README +++ /dev/null @@ -1 +0,0 @@ -teset SG15 pseudopotential with LCAO basis, symmetry=on diff --git a/tests/03_NAO_multik/201_NO_15_pseudopots/result.ref b/tests/03_NAO_multik/201_NO_15_pseudopots/result.ref deleted file mode 100644 index abd5ba9198..0000000000 --- a/tests/03_NAO_multik/201_NO_15_pseudopots/result.ref +++ /dev/null @@ -1,6 +0,0 @@ -etotref -196.6219104987065 -etotperatomref -98.3109552494 -pointgroupref T_d -spacegroupref O_h -nksibzref 1 -totaltimeref 0.55041 diff --git a/tests/03_NAO_multik/201_NO_KP_DJ_Si/INPUT b/tests/03_NAO_multik/201_NO_KP_DJ_Si/INPUT deleted file mode 100644 index 88679b14f2..0000000000 --- a/tests/03_NAO_multik/201_NO_KP_DJ_Si/INPUT +++ /dev/null @@ -1,20 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -nbands 8 -calculation scf -#Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 - -gamma_only 0 -basis_type lcao -relax_nmax 1 - -ks_solver scalapack_gvx -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 diff --git a/tests/03_NAO_multik/201_NO_KP_DJ_Si/README b/tests/03_NAO_multik/201_NO_KP_DJ_Si/README deleted file mode 100644 index 1ded075efa..0000000000 --- a/tests/03_NAO_multik/201_NO_KP_DJ_Si/README +++ /dev/null @@ -1 +0,0 @@ -test dojo pseudopotential for Si diff --git a/tests/03_NAO_multik/201_NO_KP_DJ_Si/STRU b/tests/03_NAO_multik/201_NO_KP_DJ_Si/STRU deleted file mode 100644 index 313f729eb3..0000000000 --- a/tests/03_NAO_multik/201_NO_KP_DJ_Si/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 Si_dojo_nsoc.upf - -NUMERICAL_ORBITAL -Si_dojo_6au.orb - -LATTICE_CONSTANT -10.2 #Lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.5 0.5 0.0 #Lattice vector 3 - -ATOMIC_POSITIONS -Cartesian -Si -0.0 -2 -0.00 0.00 0.00 0 0 0 -0.25 0.25 0.25 1 1 1 diff --git a/tests/03_NAO_multik/201_NO_KP_DJ_Si/result.ref b/tests/03_NAO_multik/201_NO_KP_DJ_Si/result.ref deleted file mode 100644 index 31b7e8ee0e..0000000000 --- a/tests/03_NAO_multik/201_NO_KP_DJ_Si/result.ref +++ /dev/null @@ -1,3 +0,0 @@ -etotref -206.2552589750839 -etotperatomref -103.1276294875 -totaltimeref 0.35656 diff --git a/tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/INPUT b/tests/03_NAO_multik/20_NO_KP_OHS_S4/INPUT similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/INPUT rename to tests/03_NAO_multik/20_NO_KP_OHS_S4/INPUT diff --git a/tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/KPT b/tests/03_NAO_multik/20_NO_KP_OHS_S4/KPT similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/KPT rename to tests/03_NAO_multik/20_NO_KP_OHS_S4/KPT diff --git a/tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/README b/tests/03_NAO_multik/20_NO_KP_OHS_S4/README similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/README rename to tests/03_NAO_multik/20_NO_KP_OHS_S4/README diff --git a/tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/STRU b/tests/03_NAO_multik/20_NO_KP_OHS_S4/STRU similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/STRU rename to tests/03_NAO_multik/20_NO_KP_OHS_S4/STRU diff --git a/tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/data-1-H.ref b/tests/03_NAO_multik/20_NO_KP_OHS_S4/data-1-H.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/data-1-H.ref rename to tests/03_NAO_multik/20_NO_KP_OHS_S4/data-1-H.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/data-1-S.ref b/tests/03_NAO_multik/20_NO_KP_OHS_S4/data-1-S.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/data-1-S.ref rename to tests/03_NAO_multik/20_NO_KP_OHS_S4/data-1-S.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/data-HR-sparse_SPIN0.csr.ref b/tests/03_NAO_multik/20_NO_KP_OHS_S4/data-HR-sparse_SPIN0.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/data-HR-sparse_SPIN0.csr.ref rename to tests/03_NAO_multik/20_NO_KP_OHS_S4/data-HR-sparse_SPIN0.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/data-SR-sparse_SPIN0.csr.ref b/tests/03_NAO_multik/20_NO_KP_OHS_S4/data-SR-sparse_SPIN0.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/data-SR-sparse_SPIN0.csr.ref rename to tests/03_NAO_multik/20_NO_KP_OHS_S4/data-SR-sparse_SPIN0.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/data-rR-sparse.csr.ref b/tests/03_NAO_multik/20_NO_KP_OHS_S4/data-rR-sparse.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/data-rR-sparse.csr.ref rename to tests/03_NAO_multik/20_NO_KP_OHS_S4/data-rR-sparse.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/result.ref b/tests/03_NAO_multik/20_NO_KP_OHS_S4/result.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OHS_SPIN4/result.ref rename to tests/03_NAO_multik/20_NO_KP_OHS_S4/result.ref diff --git a/tests/03_NAO_multik/219_NO_out_elf/STRU b/tests/03_NAO_multik/219_NO_out_elf/STRU deleted file mode 100644 index 8bff6c3384..0000000000 --- a/tests/03_NAO_multik/219_NO_out_elf/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -Si 14 Si_ONCV_PBE-1.0.upf upf201 - -NUMERICAL_ORBITAL -Si_gga_8au_60Ry_2s2p1d.orb - -LATTICE_CONSTANT -10.2 // add lattice constant - -LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 - -ATOMIC_POSITIONS -Direct - -Si // Element type -0.0 // magnetism -2 -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 diff --git a/tests/03_NAO_multik/207_NO_KP_OS/INPUT b/tests/03_NAO_multik/21_NO_KP_OS/INPUT similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OS/INPUT rename to tests/03_NAO_multik/21_NO_KP_OS/INPUT diff --git a/tests/03_NAO_multik/207_NO_KP_OS/KPT b/tests/03_NAO_multik/21_NO_KP_OS/KPT similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OS/KPT rename to tests/03_NAO_multik/21_NO_KP_OS/KPT diff --git a/tests/03_NAO_multik/207_NO_KP_OS/STRU b/tests/03_NAO_multik/21_NO_KP_OS/STRU similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OS/STRU rename to tests/03_NAO_multik/21_NO_KP_OS/STRU diff --git a/tests/03_NAO_multik/207_NO_KP_OS/data-dSRx-sparse_SPIN0.csr.ref b/tests/03_NAO_multik/21_NO_KP_OS/data-dSRx-sparse_SPIN0.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OS/data-dSRx-sparse_SPIN0.csr.ref rename to tests/03_NAO_multik/21_NO_KP_OS/data-dSRx-sparse_SPIN0.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OS/data-dSRy-sparse_SPIN0.csr.ref b/tests/03_NAO_multik/21_NO_KP_OS/data-dSRy-sparse_SPIN0.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OS/data-dSRy-sparse_SPIN0.csr.ref rename to tests/03_NAO_multik/21_NO_KP_OS/data-dSRy-sparse_SPIN0.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OS/data-dSRz-sparse_SPIN0.csr.ref b/tests/03_NAO_multik/21_NO_KP_OS/data-dSRz-sparse_SPIN0.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OS/data-dSRz-sparse_SPIN0.csr.ref rename to tests/03_NAO_multik/21_NO_KP_OS/data-dSRz-sparse_SPIN0.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OS/refSR.csr b/tests/03_NAO_multik/21_NO_KP_OS/refSR.csr similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OS/refSR.csr rename to tests/03_NAO_multik/21_NO_KP_OS/refSR.csr diff --git a/tests/03_NAO_multik/207_NO_KP_OS/result.ref b/tests/03_NAO_multik/21_NO_KP_OS/result.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OS/result.ref rename to tests/03_NAO_multik/21_NO_KP_OS/result.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OTdH/INPUT b/tests/03_NAO_multik/22_NO_KP_OTdH/INPUT similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OTdH/INPUT rename to tests/03_NAO_multik/22_NO_KP_OTdH/INPUT diff --git a/tests/03_NAO_multik/207_NO_KP_OTdH/KPT b/tests/03_NAO_multik/22_NO_KP_OTdH/KPT similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OTdH/KPT rename to tests/03_NAO_multik/22_NO_KP_OTdH/KPT diff --git a/tests/03_NAO_multik/207_NO_KP_OTdH/README b/tests/03_NAO_multik/22_NO_KP_OTdH/README similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OTdH/README rename to tests/03_NAO_multik/22_NO_KP_OTdH/README diff --git a/tests/03_NAO_multik/207_NO_KP_OTdH/STRU b/tests/03_NAO_multik/22_NO_KP_OTdH/STRU similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OTdH/STRU rename to tests/03_NAO_multik/22_NO_KP_OTdH/STRU diff --git a/tests/03_NAO_multik/207_NO_KP_OTdH/data-TR-sparse_SPIN0.csr.ref b/tests/03_NAO_multik/22_NO_KP_OTdH/data-TR-sparse_SPIN0.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OTdH/data-TR-sparse_SPIN0.csr.ref rename to tests/03_NAO_multik/22_NO_KP_OTdH/data-TR-sparse_SPIN0.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OTdH/data-dHRx-sparse_SPIN0.csr.ref b/tests/03_NAO_multik/22_NO_KP_OTdH/data-dHRx-sparse_SPIN0.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OTdH/data-dHRx-sparse_SPIN0.csr.ref rename to tests/03_NAO_multik/22_NO_KP_OTdH/data-dHRx-sparse_SPIN0.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OTdH/data-dHRy-sparse_SPIN0.csr.ref b/tests/03_NAO_multik/22_NO_KP_OTdH/data-dHRy-sparse_SPIN0.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OTdH/data-dHRy-sparse_SPIN0.csr.ref rename to tests/03_NAO_multik/22_NO_KP_OTdH/data-dHRy-sparse_SPIN0.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OTdH/data-dHRz-sparse_SPIN0.csr.ref b/tests/03_NAO_multik/22_NO_KP_OTdH/data-dHRz-sparse_SPIN0.csr.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OTdH/data-dHRz-sparse_SPIN0.csr.ref rename to tests/03_NAO_multik/22_NO_KP_OTdH/data-dHRz-sparse_SPIN0.csr.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OTdH/result.ref b/tests/03_NAO_multik/22_NO_KP_OTdH/result.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OTdH/result.ref rename to tests/03_NAO_multik/22_NO_KP_OTdH/result.ref diff --git a/tests/03_NAO_multik/207_NO_OK/INPUT b/tests/03_NAO_multik/23_NO_OK/INPUT similarity index 100% rename from tests/03_NAO_multik/207_NO_OK/INPUT rename to tests/03_NAO_multik/23_NO_OK/INPUT diff --git a/tests/03_NAO_multik/203_NO_CF_CS_S1_smallg/KPT b/tests/03_NAO_multik/23_NO_OK/KPT similarity index 100% rename from tests/03_NAO_multik/203_NO_CF_CS_S1_smallg/KPT rename to tests/03_NAO_multik/23_NO_OK/KPT diff --git a/tests/03_NAO_multik/207_NO_OK/README b/tests/03_NAO_multik/23_NO_OK/README similarity index 100% rename from tests/03_NAO_multik/207_NO_OK/README rename to tests/03_NAO_multik/23_NO_OK/README diff --git a/tests/03_NAO_multik/207_NO_OK/SPIN1_CHG.cube.ref b/tests/03_NAO_multik/23_NO_OK/SPIN1_CHG.cube.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_OK/SPIN1_CHG.cube.ref rename to tests/03_NAO_multik/23_NO_OK/SPIN1_CHG.cube.ref diff --git a/tests/03_NAO_multik/207_NO_OK/SPIN1_TAU.cube.ref b/tests/03_NAO_multik/23_NO_OK/SPIN1_TAU.cube.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_OK/SPIN1_TAU.cube.ref rename to tests/03_NAO_multik/23_NO_OK/SPIN1_TAU.cube.ref diff --git a/tests/03_NAO_multik/207_NO_KP_OH_nscf/STRU b/tests/03_NAO_multik/23_NO_OK/STRU similarity index 100% rename from tests/03_NAO_multik/207_NO_KP_OH_nscf/STRU rename to tests/03_NAO_multik/23_NO_OK/STRU diff --git a/tests/03_NAO_multik/207_NO_OK/result.ref b/tests/03_NAO_multik/23_NO_OK/result.ref similarity index 100% rename from tests/03_NAO_multik/207_NO_OK/result.ref rename to tests/03_NAO_multik/23_NO_OK/result.ref diff --git a/tests/03_NAO_multik/208_NO_KP_CF_RE/INPUT b/tests/03_NAO_multik/24_NO_KP_RE/INPUT similarity index 100% rename from tests/03_NAO_multik/208_NO_KP_CF_RE/INPUT rename to 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b/tests/03_NAO_multik/27_NO_elec_add/STRU similarity index 100% rename from tests/03_NAO_multik/211_NO_elec_add/STRU rename to tests/03_NAO_multik/27_NO_elec_add/STRU diff --git a/tests/03_NAO_multik/211_NO_elec_add/result.ref b/tests/03_NAO_multik/27_NO_elec_add/result.ref similarity index 100% rename from tests/03_NAO_multik/211_NO_elec_add/result.ref rename to tests/03_NAO_multik/27_NO_elec_add/result.ref diff --git a/tests/03_NAO_multik/284_NO_KP_symmetry/KPT b/tests/03_NAO_multik/284_NO_KP_symmetry/KPT deleted file mode 100644 index f5f7f4ec34..0000000000 --- a/tests/03_NAO_multik/284_NO_KP_symmetry/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 2 2 0 0 0 diff --git a/tests/03_NAO_multik/211_NO_elec_minus/INPUT b/tests/03_NAO_multik/28_NO_elec_minus/INPUT similarity index 100% rename from tests/03_NAO_multik/211_NO_elec_minus/INPUT rename to tests/03_NAO_multik/28_NO_elec_minus/INPUT diff --git a/tests/03_NAO_multik/211_NO_S2_elec_minus/KPT 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a/tests/03_NAO_multik/283_NO_restart/restart/charge_0_0 b/tests/03_NAO_multik/59_NO_restart/restart/charge_0_0 similarity index 100% rename from tests/03_NAO_multik/283_NO_restart/restart/charge_0_0 rename to tests/03_NAO_multik/59_NO_restart/restart/charge_0_0 diff --git a/tests/03_NAO_multik/283_NO_restart/restart/charge_1_0 b/tests/03_NAO_multik/59_NO_restart/restart/charge_1_0 similarity index 100% rename from tests/03_NAO_multik/283_NO_restart/restart/charge_1_0 rename to tests/03_NAO_multik/59_NO_restart/restart/charge_1_0 diff --git a/tests/03_NAO_multik/283_NO_restart/restart/charge_2_0 b/tests/03_NAO_multik/59_NO_restart/restart/charge_2_0 similarity index 100% rename from tests/03_NAO_multik/283_NO_restart/restart/charge_2_0 rename to tests/03_NAO_multik/59_NO_restart/restart/charge_2_0 diff --git a/tests/03_NAO_multik/283_NO_restart/restart/charge_3_0 b/tests/03_NAO_multik/59_NO_restart/restart/charge_3_0 similarity index 100% rename from tests/03_NAO_multik/283_NO_restart/restart/charge_3_0 rename to tests/03_NAO_multik/59_NO_restart/restart/charge_3_0 diff --git a/tests/03_NAO_multik/283_NO_restart/result.ref b/tests/03_NAO_multik/59_NO_restart/result.ref similarity index 100% rename from tests/03_NAO_multik/283_NO_restart/result.ref rename to tests/03_NAO_multik/59_NO_restart/result.ref diff --git a/tests/03_NAO_multik/284_NO_KP_symmetry/INPUT b/tests/03_NAO_multik/60_NO_KP_symm/INPUT similarity index 100% rename from tests/03_NAO_multik/284_NO_KP_symmetry/INPUT rename to tests/03_NAO_multik/60_NO_KP_symm/INPUT diff --git a/tests/03_NAO_multik/283_NO_restart/KPT b/tests/03_NAO_multik/60_NO_KP_symm/KPT similarity index 100% rename from tests/03_NAO_multik/283_NO_restart/KPT rename to tests/03_NAO_multik/60_NO_KP_symm/KPT diff --git a/tests/03_NAO_multik/284_NO_KP_symmetry/README b/tests/03_NAO_multik/60_NO_KP_symm/README similarity index 100% rename from tests/03_NAO_multik/284_NO_KP_symmetry/README rename to tests/03_NAO_multik/60_NO_KP_symm/README diff --git a/tests/03_NAO_multik/284_NO_KP_symmetry/STRU b/tests/03_NAO_multik/60_NO_KP_symm/STRU similarity index 100% rename from tests/03_NAO_multik/284_NO_KP_symmetry/STRU rename to tests/03_NAO_multik/60_NO_KP_symm/STRU diff --git a/tests/03_NAO_multik/284_NO_KP_symmetry/result.ref b/tests/03_NAO_multik/60_NO_KP_symm/result.ref similarity index 100% rename from tests/03_NAO_multik/284_NO_KP_symmetry/result.ref rename to tests/03_NAO_multik/60_NO_KP_symm/result.ref diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 96c96195a1..1525b30746 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -1,62 +1,60 @@ -201_NO_15_f_pseudopots -201_NO_15_pseudopots -201_NO_15_pseudopots_kpar -201_NO_GTH_CF_CS_Si -201_NO_KP_15_CF_CS_Si -201_NO_KP_DJ_CF_CS_GaAs -201_NO_KP_DJ_Si -201_NO_OU_pseudopots -201_NO_upf201_pseudopots -203_NO_bspline -203_NO_CF_CS_S1_smallg -203_NO_CF_CS_S2_smallg -204_NO_KP_AFM -204_NO_KP_FM -204_NO_KP_NC -204_NO_NC -207_NO_KP_OB -207_NO_KP_OD -207_NO_KP_OH -207_NO_KP_OH2 -207_NO_KP_OH_nscf -207_NO_KP_OHS_SPIN4 -207_NO_KP_OS -207_NO_KP_OTdH -207_NO_OK -208_NO_KP_CF_RE -208_NO_KP_CS_CR -208_NO_KP_RE_MB -211_NO_elec_add -211_NO_elec_minus -211_NO_S2_elec_add -211_NO_S2_elec_minus -211_NO_S2_nupdown0 -212_NO_KP_get_wf -212_NO_wfc_out -213_NO_mulliken -214_NO_mulliken_nscf -215_NO_sol_H2 -216_NO_scan_Si2 -217_NO_out_pot -217_NO_out_pot_nscf -219_NO_out_elf -220_NO_KP_MD_MSST -220_NO_KP_MD_MSST_level2 -220_NO_KP_MD_NVT -220_NO_KP_MD_wfc_out -221_NO_KP_QO -223_NO_zero_atom -240_NO_KP_15_SO -240_NO_KP_15_SO_average -250_NO_KP_CR_VDW2 -250_NO_KP_CR_VDW3 -250_NO_KP_CR_VDW3ABC -250_NO_KP_CR_VDW3BJ -260_NO_DJ_PK_PU_AFM_URAMPING -260_NO_DJ_PK_PU_FM -260_NO_DJ_PK_PU_S1 -260_NO_DJ_PK_PU_SO -270_NO_MD_1O -270_NO_MD_2O -283_NO_restart -284_NO_KP_symmetry +01_NO_KP_15_f +02_NO_KP_15 +03_NO_KP_15_kpar +04_NO_KP_GTH +05_NO_KP_DJ +06_NO_KP_OU +07_NO_KP_UPF201 +08_NO_KP_bspline +09_NO_S1_smallg +10_NO_S2_smallg +11_NO_KP_AFM +12_NO_KP_FM +13_NO_KP_NC +14_NO_KP_NC +15_NO_KP_OB +16_NO_KP_OD +17_NO_KP_OH +18_NO_KP_OH2 +19_NO_KP_OH_nscf +20_NO_KP_OHS_S4 +21_NO_KP_OS +22_NO_KP_OTdH +23_NO_OK +24_NO_KP_RE +25_NO_KP_CR +26_NO_KP_RE_MB +27_NO_elec_add +28_NO_elec_minus +29_NO_S2_elec_add +30_NO_S2_elec_minus +31_NO_S2_nupdown0 +32_NO_KP_get_wf +33_NO_wfc_out +34_NO_MU +35_NO_MU_nscf +36_NO_sol_H2 +37_NO_scan_Si2 +38_NO_OP +39_NO_OP_nscf +40_NO_ELF +41_NO_KP_MSST +42_NO_KP_MSST2 +43_NO_KP_NVT +44_NO_KP_MD_OW +45_NO_KP_QO +46_NO_0atom +47_NO_KP_15_SO +48_NO_KP_15_SO_avg +49_NO_KP_CR_VDW3ABC +50_NO_KP_CR_VDW3BJ +51_NO_KP_CR_VDW2 +52_NO_KP_CR_VDW3 +53_NO_PK_URAMP +54_NO_PK_PU +55_NO_PK_PU_S1 +56_NO_PK_PU_SO +57_NO_MD_1O +58_NO_MD_2O +59_NO_restart +60_NO_KP_symm diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/KPT b/tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/KPT deleted file mode 100644 index c289c0158a..0000000000 --- a/tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/KPT b/tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/KPT deleted file mode 100644 index c289c0158a..0000000000 --- a/tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/11_PW_GPU/CASES_GPU.txt b/tests/11_PW_GPU/CASES_GPU.txt index ea96fa50bb..3b1710189d 100644 --- a/tests/11_PW_GPU/CASES_GPU.txt +++ b/tests/11_PW_GPU/CASES_GPU.txt @@ -2,22 +2,3 @@ 002_PW_CG_GPU 003_PW_DA_GPU 004_PW_OW_GPU -930_NO_BI2SE2CU2O2_GPU -930_NO_BI2SE2CU2O2_k_GPU -931_NO_H20_GPU -932_NO_H2_dzp_GPU -932_NO_H2_dzp_ns2_GPU -932_NO_H2_sz_GPU -932_NO_H2_sz_ns2_GPU -933_NO_H_dzp_GPU -933_NO_H_dzp_ns2_GPU -934_NO_Si2_dzp_GPU -934_NO_Si2_dzp_neq_GPU -934_NO_Si2_dzp_neq_ns2_GPU -934_NO_Si2_dzp_neq_ns2_k_GPU -934_NO_Si2_dzp_ns2_GPU -934_NO_Si2_tzdp_GPU -934_NO_Si2_tzdp_neq_GPU -934_NO_Si2_tzdp_neq_ns2_GPU -934_NO_Si2_tzdp_ns2_GPU -935_NO_Si2_tzdp_ns2_k_GPU diff --git a/tests/11_PW_GPU/CMakeLists.txt b/tests/11_PW_GPU/CMakeLists.txt index 7a2c5c99fa..1da426aca8 100644 --- a/tests/11_PW_GPU/CMakeLists.txt +++ b/tests/11_PW_GPU/CMakeLists.txt @@ -4,13 +4,13 @@ find_program(BASH bash) if(ENABLE_ASAN) add_test( NAME 11_PW_GPU_test_with_asan - COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true + COMMAND ${BASH} ../integrate/Autotest.sh -f CASES_GPU.txt -a ${ABACUS_BIN_PATH} -n 2 -s true WORKING_DIRECTORY ${ABACUS_TEST_DIR}/11_PW_GPU ) else() add_test( NAME 11_PW_GPU - COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 + COMMAND ${BASH} ../integrate/Autotest.sh -f CASES_GPU.txt -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/11_PW_GPU ) endif() diff --git a/tests/11_PW_GPU/930_NO_BI2SE2CU2O2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/930_NO_BI2SE2CU2O2_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT diff --git a/tests/03_NAO_multik/219_NO_out_elf/KPT b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/KPT similarity index 100% rename from tests/03_NAO_multik/219_NO_out_elf/KPT rename to tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/KPT diff --git a/tests/11_PW_GPU/930_NO_BI2SE2CU2O2_k_GPU/STRU b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/STRU similarity index 99% rename from tests/11_PW_GPU/930_NO_BI2SE2CU2O2_k_GPU/STRU rename to tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/STRU index 433e0a478f..887488f16e 100644 --- a/tests/11_PW_GPU/930_NO_BI2SE2CU2O2_k_GPU/STRU +++ b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/STRU @@ -44,4 +44,3 @@ O 2 0.2500000 0.7500000 0.0000000 1 1 1 0.7500000 0.2500000 0.0000000 1 1 1 - diff --git a/tests/11_PW_GPU/930_NO_BI2SE2CU2O2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/930_NO_BI2SE2CU2O2_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref diff --git a/tests/11_PW_GPU/931_NO_H20_GPU/INPUT b/tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/931_NO_H20_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/INPUT diff --git a/tests/03_NAO_multik/220_NO_KP_MD_wfc_out/KPT b/tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/KPT similarity index 100% rename from tests/03_NAO_multik/220_NO_KP_MD_wfc_out/KPT rename to tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/KPT diff --git a/tests/11_PW_GPU/931_NO_H20_GPU/STRU b/tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/931_NO_H20_GPU/STRU rename to tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/STRU diff --git a/tests/11_PW_GPU/931_NO_H20_GPU/result.ref b/tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/931_NO_H20_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/result.ref diff --git a/tests/11_PW_GPU/932_NO_H2_dzp_GPU/INPUT b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_dzp_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT diff --git a/tests/11_PW_GPU/930_NO_BI2SE2CU2O2_GPU/KPT b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/930_NO_BI2SE2CU2O2_GPU/KPT rename to tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/KPT diff --git a/tests/11_PW_GPU/932_NO_H2_dzp_GPU/STRU b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_dzp_GPU/STRU rename to tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/STRU diff --git a/tests/11_PW_GPU/932_NO_H2_dzp_GPU/result.ref b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_dzp_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/result.ref diff --git a/tests/11_PW_GPU/932_NO_H2_dzp_ns2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_dzp_ns2_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/INPUT diff --git a/tests/11_PW_GPU/930_NO_BI2SE2CU2O2_k_GPU/KPT b/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/930_NO_BI2SE2CU2O2_k_GPU/KPT rename to tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/KPT diff --git a/tests/11_PW_GPU/932_NO_H2_dzp_ns2_GPU/STRU b/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_dzp_ns2_GPU/STRU rename to tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/STRU diff --git a/tests/11_PW_GPU/932_NO_H2_dzp_ns2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_dzp_ns2_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/result.ref diff --git a/tests/11_PW_GPU/932_NO_H2_sz_GPU/INPUT b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_sz_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT diff --git a/tests/11_PW_GPU/931_NO_H20_GPU/KPT b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/931_NO_H20_GPU/KPT rename to tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/KPT diff --git a/tests/11_PW_GPU/932_NO_H2_sz_GPU/STRU b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_sz_GPU/STRU rename to tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/STRU diff --git a/tests/11_PW_GPU/932_NO_H2_sz_GPU/result.ref b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_sz_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/result.ref diff --git a/tests/11_PW_GPU/932_NO_H2_sz_ns2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_sz_ns2_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/INPUT diff --git a/tests/11_PW_GPU/932_NO_H2_dzp_GPU/KPT b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_dzp_GPU/KPT rename to tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/KPT diff --git a/tests/11_PW_GPU/932_NO_H2_sz_ns2_GPU/STRU b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_sz_ns2_GPU/STRU rename to tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/STRU diff --git a/tests/11_PW_GPU/932_NO_H2_sz_ns2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_sz_ns2_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/result.ref diff --git a/tests/11_PW_GPU/933_NO_H_dzp_GPU/INPUT b/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/933_NO_H_dzp_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT diff --git a/tests/11_PW_GPU/932_NO_H2_dzp_ns2_GPU/KPT b/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_dzp_ns2_GPU/KPT rename to tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/KPT diff --git a/tests/11_PW_GPU/933_NO_H_dzp_GPU/STRU b/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/933_NO_H_dzp_GPU/STRU rename to tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/STRU diff --git a/tests/11_PW_GPU/933_NO_H_dzp_GPU/result.ref b/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/933_NO_H_dzp_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/result.ref diff --git a/tests/11_PW_GPU/933_NO_H_dzp_ns2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/933_NO_H_dzp_ns2_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/INPUT diff --git a/tests/11_PW_GPU/932_NO_H2_sz_GPU/KPT b/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_sz_GPU/KPT rename to tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/KPT diff --git a/tests/11_PW_GPU/933_NO_H_dzp_ns2_GPU/STRU b/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/933_NO_H_dzp_ns2_GPU/STRU rename to tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/STRU diff --git a/tests/11_PW_GPU/933_NO_H_dzp_ns2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/933_NO_H_dzp_ns2_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/result.ref diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_GPU/INPUT b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT diff --git a/tests/11_PW_GPU/932_NO_H2_sz_ns2_GPU/KPT b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/932_NO_H2_sz_ns2_GPU/KPT rename to tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/KPT diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_GPU/STRU b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_GPU/STRU rename to tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/STRU diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_GPU/result.ref b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/result.ref diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_neq_GPU/INPUT b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_neq_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/INPUT diff --git a/tests/11_PW_GPU/933_NO_H_dzp_GPU/KPT b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/933_NO_H_dzp_GPU/KPT rename to tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/KPT diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_neq_GPU/STRU b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_neq_GPU/STRU rename to tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/STRU diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_neq_GPU/result.ref b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_neq_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/result.ref diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/INPUT diff --git a/tests/11_PW_GPU/933_NO_H_dzp_ns2_GPU/KPT b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/933_NO_H_dzp_ns2_GPU/KPT rename to tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/KPT diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_GPU/STRU b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_GPU/STRU rename to tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/STRU diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/result.ref diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_ns2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_ns2_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/INPUT diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_GPU/KPT b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_GPU/KPT rename to tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/KPT diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_ns2_GPU/STRU b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_ns2_GPU/STRU rename to tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/STRU diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_ns2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_ns2_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/result.ref diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/INPUT b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/INPUT diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_neq_GPU/KPT b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_neq_GPU/KPT rename to tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/KPT diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/STRU b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/STRU rename to tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/STRU diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/result.ref b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/result.ref diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/INPUT b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/INPUT diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_GPU/KPT b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_GPU/KPT rename to tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/KPT diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/STRU b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/STRU rename to tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/STRU diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/result.ref b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/result.ref diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_k_GPU/KPT b/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_k_GPU/KPT rename to tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/KPT diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/STRU b/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/STRU rename to tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/STRU diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/result.ref diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/INPUT diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_ns2_GPU/KPT b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_ns2_GPU/KPT rename to tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/KPT diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/STRU b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/STRU rename to tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/STRU diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_ns2_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/result.ref diff --git a/tests/12_NAO_Gamma_GPU/CASES_GPU.txt b/tests/12_NAO_Gamma_GPU/CASES_GPU.txt new file mode 100644 index 0000000000..df355d4510 --- /dev/null +++ b/tests/12_NAO_Gamma_GPU/CASES_GPU.txt @@ -0,0 +1,16 @@ +001_NO_BiSeCuO_GPU +002_NO_H20_GPU +003_NO_H2_DZP_GPU +004_NO_H2_DZP_S2_GPU +005_NO_H2_SZ_GPU +006_NO_H2_SZ_S2_GPU +007_NO_H_DZP_GPU +008_NO_H_DZP_S2_GPU +009_NO_Si2_DZP_GPU +010_NO_Si2_DZP_NEQ_GPU +011_NO_Si2_DZP_NEQ_S2_GPU +012_NO_Si2_DZP_S2_GPU +013_NO_Si2_TZDP_GPU +014_NO_Si2_TZDP_NEQ_GPU +015_NO_Si2_TZDP_NEQ_S2_GPU +016_NO_Si2_TZDP_S2_GPU diff --git a/tests/12_NAO_Gamma_GPU/CMakeLists.txt b/tests/12_NAO_Gamma_GPU/CMakeLists.txt new file mode 100644 index 0000000000..512c9300bf --- /dev/null +++ b/tests/12_NAO_Gamma_GPU/CMakeLists.txt @@ -0,0 +1,16 @@ +enable_testing() + +find_program(BASH bash) +if(ENABLE_ASAN) + add_test( + NAME 12_NAO_Gamma_GPU_test_with_asan + COMMAND ${BASH} ../integrate/Autotest.sh -f CASES_GPU.txt -a ${ABACUS_BIN_PATH} -n 2 -s true + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/12_NAO_Gamma_GPU + ) +else() + add_test( + NAME 12_NAO_Gamma_GPU + COMMAND ${BASH} ../integrate/Autotest.sh -f CASES_GPU.txt -a ${ABACUS_BIN_PATH} -n 4 + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/12_NAO_Gamma_GPU + ) +endif() diff --git a/tests/11_PW_GPU/930_NO_BI2SE2CU2O2_k_GPU/INPUT b/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/930_NO_BI2SE2CU2O2_k_GPU/INPUT rename to tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/INPUT diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/KPT b/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_GPU/KPT rename to tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/KPT diff --git a/tests/11_PW_GPU/930_NO_BI2SE2CU2O2_GPU/STRU b/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/930_NO_BI2SE2CU2O2_GPU/STRU rename to tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/STRU diff --git a/tests/11_PW_GPU/930_NO_BI2SE2CU2O2_k_GPU/result.ref b/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/930_NO_BI2SE2CU2O2_k_GPU/result.ref rename to tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/result.ref diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_k_GPU/INPUT b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_k_GPU/INPUT rename to tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/KPT b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_neq_GPU/KPT rename to tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/KPT diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_k_GPU/STRU b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_k_GPU/STRU rename to tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/STRU diff --git a/tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_k_GPU/result.ref b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_dzp_neq_ns2_k_GPU/result.ref rename to tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref diff --git a/tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/INPUT b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/INPUT similarity index 100% rename from tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/INPUT rename to tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/INPUT diff --git a/tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/KPT b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/KPT similarity index 100% rename from tests/11_PW_GPU/934_NO_Si2_tzdp_neq_ns2_GPU/KPT rename to tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/KPT diff --git a/tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/STRU b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/STRU similarity index 100% rename from tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/STRU rename to tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/STRU diff --git a/tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/result.ref b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/result.ref similarity index 100% rename from tests/11_PW_GPU/935_NO_Si2_tzdp_ns2_k_GPU/result.ref rename to tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/result.ref diff --git a/tests/13_NAO_multik_GPU/CASES_GPU.txt b/tests/13_NAO_multik_GPU/CASES_GPU.txt new file mode 100644 index 0000000000..7fa8afc23b --- /dev/null +++ b/tests/13_NAO_multik_GPU/CASES_GPU.txt @@ -0,0 +1,3 @@ +001_NO_KP_BiSeCuO_GPU +002_NO_KP_Si2_DZP_NEQ_S2_GPU +003_NO_KP_Si2_TZDP_S2_GPU diff --git a/tests/13_NAO_multik_GPU/CMakeLists.txt b/tests/13_NAO_multik_GPU/CMakeLists.txt new file mode 100644 index 0000000000..dc1c5bf948 --- /dev/null +++ b/tests/13_NAO_multik_GPU/CMakeLists.txt @@ -0,0 +1,16 @@ +enable_testing() + +find_program(BASH bash) +if(ENABLE_ASAN) + add_test( + NAME 13_NAO_multik_GPU_test_with_asan + COMMAND ${BASH} ../integrate/Autotest.sh -f CASES_GPU.txt -a ${ABACUS_BIN_PATH} -n 2 -s true + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/13_NAO_multik_GPU + ) +else() + add_test( + NAME 13_NAO_multik_GPU + COMMAND ${BASH} ../integrate/Autotest.sh -f CASES_GPU.txt -a ${ABACUS_BIN_PATH} -n 4 + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/13_NAO_multik_GPU + ) +endif() diff --git a/tests/16_SDFT_GPU/CMakeLists.txt b/tests/16_SDFT_GPU/CMakeLists.txt index 35be7dbbb7..2cd4dcb7b0 100644 --- a/tests/16_SDFT_GPU/CMakeLists.txt +++ b/tests/16_SDFT_GPU/CMakeLists.txt @@ -4,13 +4,13 @@ find_program(BASH bash) if(ENABLE_ASAN) add_test( NAME 16_SDFT_GPU_test_with_asan - COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true + COMMAND ${BASH} ../integrate/Autotest.sh -f CASES_GPU.txt -a ${ABACUS_BIN_PATH} -n 2 -s true WORKING_DIRECTORY ${ABACUS_TEST_DIR}/16_SDFT_GPU ) else() add_test( NAME 16_SDFT_GPU - COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 + COMMAND ${BASH} ../integrate/Autotest.sh -f CASES_GPU.txt -a ${ABACUS_BIN_PATH} -n 4 WORKING_DIRECTORY ${ABACUS_TEST_DIR}/16_SDFT_GPU ) endif()