deepmodeling · mohanchen · May 4, 2025 · May 3, 2025 · May 3, 2025 · May 3, 2025
diff --git a/.github/workflows/cuda.yml b/.github/workflows/cuda.yml
@@ -37,7 +37,12 @@ jobs:
           cmake --build build -j4
           cmake --install build
 
-      - name: Test
+      - name: Test 11_PW_GPU
         run: |
-          cd tests/integrate
-          bash Autotest.sh -n 2 -f CASES_GPU.txt
+          cd tests/11_PW_GPU
+          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
+
+      - name: Test 16_SDFT_GPU
+        run: |
+          cd tests/16_SDFT_GPU
+          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -48,16 +48,88 @@ jobs:
         run: |
           cmake --build build -j8
           cmake --install build
-      - name: Unit Test
+
+      - name: Integrated Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -E integrated_test"
-      - name: Integrated Test
+          cmake --build build --target test ARGS="-V --timeout 1700 -R integrated_test"
+
+      - name: 01_PW Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -R integrated_test"
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 01_PW"
+
+      - name: 02_NAO_Gamma Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 02_NAO_Gamma"
+
+      - name: 03_NAO_multik Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 03_NAO_multik"
+
+      - name: 04_LJ_DP Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 04_LJ_DP"
+
+      - name: 05_rtTDDFT Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 05_rtTDDFT"
+
+      - name: 06_SDFT Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 06_SDFT"
+
+      - name: 07_OFDFT Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 07_OFDFT"
+
+      - name: 08_EXX Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 08_EXX"
+
+      - name: 09_DeePKS Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 09_DeePKS"
+
+      - name: 10_others Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 10_others"
+
+      - name: Unit Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|16_SDFT_GPU'"
 
diff --git a/source/module_lr/lr_spectrum.cpp b/source/module_lr/lr_spectrum.cpp
@@ -195,9 +195,15 @@ void LR::LR_Spectrum<T>::optical_absorption_method1(const std::vector<double>& f
     // = -4*pi/V * oscilator_strength * Im[1/[(w+i\eta)^2-\Omega_S^2]]
     std::vector<double>& osc = this->oscillator_strength_;
     std::ofstream ofs(PARAM.globalv.global_out_dir + "absorption.dat");
-    if (GlobalV::MY_RANK == 0) { ofs << "Frequency (eV) | wave length(nm) | Absorption (a.u.)" << std::endl; }
+
+	if (GlobalV::MY_RANK == 0) 
+	{ 
+		ofs << "Frequency (eV) | wave length(nm) | Absorption (a.u.)" << std::endl; 
+	}
+
     double FourPI_div_c = ModuleBase::FOUR_PI / 137.036;
     double fac = 4 * M_PI / ucell.omega * ModuleBase::e2 / this->nk;   // e2 for Ry to Hartree in the denominator
+
     for (int f = 0;f < freq.size();++f)
     {
         std::complex<double> f_complex = std::complex<double>(freq[f], eta);
@@ -297,4 +303,4 @@ void LR::LR_Spectrum<T>::write_transition_dipole(const std::string& filename)
 }
 
 template class LR::LR_Spectrum<double>;
-template class LR::LR_Spectrum<std::complex<double>>;
+template class LR::LR_Spectrum<std::complex<double>>;
diff --git a/tests/integrate/101_PW_15_LDA/INPUT → tests/01_PW/001_PW_15_ONCV/INPUT b/tests/integrate/101_PW_15_LDA/INPUT → tests/01_PW/001_PW_15_ONCV/INPUT
@@ -24,4 +24,5 @@ smearing_sigma			0.002
 mixing_type		broyden
 mixing_beta		0.7
 
-dft_functional pz
+out_ldos    1
+stm_bias    2
diff --git a/tests/deepks/100_NO_GO_deepks_UT/KPT → tests/01_PW/001_PW_15_ONCV/KPT b/tests/deepks/100_NO_GO_deepks_UT/KPT → tests/01_PW/001_PW_15_ONCV/KPT
diff --git a/tests/integrate/101_PW_15/LDOS.cube.ref → tests/01_PW/001_PW_15_ONCV/LDOS.cube.ref b/tests/integrate/101_PW_15/LDOS.cube.ref → tests/01_PW/001_PW_15_ONCV/LDOS.cube.ref
diff --git a/tests/01_PW/001_PW_15_ONCV/README b/tests/01_PW/001_PW_15_ONCV/README
@@ -0,0 +1,3 @@
+1. SG15 ONCV pseudopotential
+2. symmetry=on
+3. test LDOS with 2 eV, output LDOS_2eV.cube
diff --git a/tests/integrate/101_PW_15/STRU → tests/01_PW/001_PW_15_ONCV/STRU b/tests/integrate/101_PW_15/STRU → tests/01_PW/001_PW_15_ONCV/STRU
diff --git a/tests/integrate/101_PW_15/result.ref → tests/01_PW/001_PW_15_ONCV/result.ref b/tests/integrate/101_PW_15/result.ref → tests/01_PW/001_PW_15_ONCV/result.ref
diff --git a/tests/integrate/101_PW_15_f/INPUT → tests/01_PW/002_PW_15_f/INPUT b/tests/integrate/101_PW_15_f/INPUT → tests/01_PW/002_PW_15_f/INPUT
diff --git a/tests/integrate/101_PW_15_f/KPT → tests/01_PW/002_PW_15_f/KPT b/tests/integrate/101_PW_15_f/KPT → tests/01_PW/002_PW_15_f/KPT
diff --git a/tests/01_PW/002_PW_15_f/README b/tests/01_PW/002_PW_15_f/README
@@ -0,0 +1,4 @@
+1. SG15 pseudopotential with f electron
+2. SCAN exchange-correlation functional
+3. symmetry=on
+4. init_chg=file
diff --git a/tests/integrate/101_PW_15_f/STRU → tests/01_PW/002_PW_15_f/STRU b/tests/integrate/101_PW_15_f/STRU → tests/01_PW/002_PW_15_f/STRU
diff --git a/...1_PW_15_f/autotest-CHARGE-DENSITY.restart → ...2_PW_15_f/autotest-CHARGE-DENSITY.restart b/...1_PW_15_f/autotest-CHARGE-DENSITY.restart → ...2_PW_15_f/autotest-CHARGE-DENSITY.restart
diff --git a/.../101_PW_15_f/autotest-TAU-DENSITY.restart → .../002_PW_15_f/autotest-TAU-DENSITY.restart b/.../101_PW_15_f/autotest-TAU-DENSITY.restart → .../002_PW_15_f/autotest-TAU-DENSITY.restart
diff --git a/tests/integrate/101_PW_15_f/result.ref → tests/01_PW/002_PW_15_f/result.ref b/tests/integrate/101_PW_15_f/result.ref → tests/01_PW/002_PW_15_f/result.ref
diff --git a/tests/integrate/114_PW_BD_15/INPUT → tests/01_PW/003_PW_15_LDA/INPUT b/tests/integrate/114_PW_BD_15/INPUT → tests/01_PW/003_PW_15_LDA/INPUT
@@ -9,20 +9,19 @@ pseudo_dir	../../PP_ORB
 
 #Parameters (2.Iteration)
 ecutwfc			20
-scf_thr				1e-8
+scf_thr				1e-9
 scf_nmax			100
 
 
 #Parameters (3.Basis)
 basis_type		pw
 
 #Parameters (4.Smearing)
-smearing_method		gauss
-smearing_sigma			0.002
+smearing_method gauss
+smearing_sigma	0.002
 
 #Parameters (5.Mixing)
 mixing_type		broyden
 mixing_beta		0.7
 
-
-pw_seed 1
+dft_functional  pz
diff --git a/tests/deepks/101_PW_ORB_deepks_d/KPT → tests/01_PW/003_PW_15_LDA/KPT b/tests/deepks/101_PW_ORB_deepks_d/KPT → tests/01_PW/003_PW_15_LDA/KPT
diff --git a/tests/01_PW/003_PW_15_LDA/README b/tests/01_PW/003_PW_15_LDA/README
@@ -0,0 +1,2 @@
+1. change the dft functional from readin PBE to pz LDA
+2. Fermi-Dirac smearing
diff --git a/tests/integrate/101_PW_15_LDA/STRU → tests/01_PW/003_PW_15_LDA/STRU b/tests/integrate/101_PW_15_LDA/STRU → tests/01_PW/003_PW_15_LDA/STRU
diff --git a/tests/integrate/101_PW_15_LDA/result.ref → tests/01_PW/003_PW_15_LDA/result.ref b/tests/integrate/101_PW_15_LDA/result.ref → tests/01_PW/003_PW_15_LDA/result.ref
diff --git a/tests/integrate/101_PW_15_LibxcLDA/INPUT → tests/01_PW/004_PW_15_LibxcLDA/INPUT b/tests/integrate/101_PW_15_LibxcLDA/INPUT → tests/01_PW/004_PW_15_LibxcLDA/INPUT
diff --git a/tests/deepks/101_PW_ORB_deepks_p/KPT → tests/01_PW/004_PW_15_LibxcLDA/KPT b/tests/deepks/101_PW_ORB_deepks_p/KPT → tests/01_PW/004_PW_15_LibxcLDA/KPT
diff --git a/tests/integrate/101_PW_15/README → tests/01_PW/004_PW_15_LibxcLDA/README b/tests/integrate/101_PW_15/README → tests/01_PW/004_PW_15_LibxcLDA/README
diff --git a/tests/integrate/101_PW_15_LibxcLDA/STRU → tests/01_PW/004_PW_15_LibxcLDA/STRU b/tests/integrate/101_PW_15_LibxcLDA/STRU → tests/01_PW/004_PW_15_LibxcLDA/STRU
diff --git a/...s/integrate/101_PW_15_LibxcLDA/result.ref → tests/01_PW/004_PW_15_LibxcLDA/result.ref b/...s/integrate/101_PW_15_LibxcLDA/result.ref → tests/01_PW/004_PW_15_LibxcLDA/result.ref
diff --git a/tests/integrate/101_PW_15_lowz/INPUT → tests/01_PW/005_PW_15_lowz/INPUT b/tests/integrate/101_PW_15_lowz/INPUT → tests/01_PW/005_PW_15_lowz/INPUT
diff --git a/tests/deepks/101_PW_ORB_deepks_s/KPT → tests/01_PW/005_PW_15_lowz/KPT b/tests/deepks/101_PW_ORB_deepks_s/KPT → tests/01_PW/005_PW_15_lowz/KPT
diff --git a/tests/integrate/101_PW_15_lowz/README → tests/01_PW/005_PW_15_lowz/README b/tests/integrate/101_PW_15_lowz/README → tests/01_PW/005_PW_15_lowz/README
diff --git a/tests/integrate/101_PW_15_lowz/STRU → tests/01_PW/005_PW_15_lowz/STRU b/tests/integrate/101_PW_15_lowz/STRU → tests/01_PW/005_PW_15_lowz/STRU
diff --git a/tests/integrate/101_PW_15_lowz/result.ref → tests/01_PW/005_PW_15_lowz/result.ref b/tests/integrate/101_PW_15_lowz/result.ref → tests/01_PW/005_PW_15_lowz/result.ref
diff --git a/tests/integrate/101_PW_BLPS/INPUT → tests/01_PW/006_PW_BLPS/INPUT b/tests/integrate/101_PW_BLPS/INPUT → tests/01_PW/006_PW_BLPS/INPUT
diff --git a/tests/integrate/101_PW_BLPS/KPT → tests/01_PW/006_PW_BLPS/KPT b/tests/integrate/101_PW_BLPS/KPT → tests/01_PW/006_PW_BLPS/KPT
diff --git a/tests/integrate/101_PW_BLPS/README → tests/01_PW/006_PW_BLPS/README b/tests/integrate/101_PW_BLPS/README → tests/01_PW/006_PW_BLPS/README
diff --git a/tests/integrate/101_PW_BLPS/STRU → tests/01_PW/006_PW_BLPS/STRU b/tests/integrate/101_PW_BLPS/STRU → tests/01_PW/006_PW_BLPS/STRU
diff --git a/tests/integrate/101_PW_BLPS/result.ref → tests/01_PW/006_PW_BLPS/result.ref b/tests/integrate/101_PW_BLPS/result.ref → tests/01_PW/006_PW_BLPS/result.ref
diff --git a/tests/integrate/101_PW_Coulomb/INPUT → tests/01_PW/007_PW_Coulomb/INPUT b/tests/integrate/101_PW_Coulomb/INPUT → tests/01_PW/007_PW_Coulomb/INPUT
diff --git a/tests/deepks/102_NO_GO_deepks_md/KPT → tests/01_PW/007_PW_Coulomb/KPT b/tests/deepks/102_NO_GO_deepks_md/KPT → tests/01_PW/007_PW_Coulomb/KPT
diff --git a/tests/integrate/101_PW_Coulomb/README → tests/01_PW/007_PW_Coulomb/README b/tests/integrate/101_PW_Coulomb/README → tests/01_PW/007_PW_Coulomb/README
diff --git a/tests/integrate/101_PW_Coulomb/STRU → tests/01_PW/007_PW_Coulomb/STRU b/tests/integrate/101_PW_Coulomb/STRU → tests/01_PW/007_PW_Coulomb/STRU
diff --git a/tests/integrate/101_PW_Coulomb/result.ref → tests/01_PW/007_PW_Coulomb/result.ref b/tests/integrate/101_PW_Coulomb/result.ref → tests/01_PW/007_PW_Coulomb/result.ref
diff --git a/tests/integrate/101_PW_GTH_CF_CS_Si/INPUT → tests/01_PW/008_PW_GTH/INPUT b/tests/integrate/101_PW_GTH_CF_CS_Si/INPUT → tests/01_PW/008_PW_GTH/INPUT
diff --git a/tests/integrate/101_PW_GTH_CF_CS_Si/KPT → tests/01_PW/008_PW_GTH/KPT b/tests/integrate/101_PW_GTH_CF_CS_Si/KPT → tests/01_PW/008_PW_GTH/KPT
diff --git a/tests/integrate/101_PW_GTH_CF_CS_Si/README → tests/01_PW/008_PW_GTH/README b/tests/integrate/101_PW_GTH_CF_CS_Si/README → tests/01_PW/008_PW_GTH/README
diff --git a/tests/integrate/101_PW_GTH_CF_CS_Si/STRU → tests/01_PW/008_PW_GTH/STRU b/tests/integrate/101_PW_GTH_CF_CS_Si/STRU → tests/01_PW/008_PW_GTH/STRU
diff --git a/.../integrate/101_PW_GTH_CF_CS_Si/result.ref → tests/01_PW/008_PW_GTH/result.ref b/.../integrate/101_PW_GTH_CF_CS_Si/result.ref → tests/01_PW/008_PW_GTH/result.ref
diff --git a/tests/integrate/101_PW_LPS6/INPUT → tests/01_PW/009_PW_LPS6/INPUT b/tests/integrate/101_PW_LPS6/INPUT → tests/01_PW/009_PW_LPS6/INPUT
diff --git a/tests/deepks/102_NO_GO_deepks_nscf/KPT → tests/01_PW/009_PW_LPS6/KPT b/tests/deepks/102_NO_GO_deepks_nscf/KPT → tests/01_PW/009_PW_LPS6/KPT
diff --git a/tests/integrate/101_PW_LPS6/README → tests/01_PW/009_PW_LPS6/README b/tests/integrate/101_PW_LPS6/README → tests/01_PW/009_PW_LPS6/README
diff --git a/tests/integrate/101_PW_LPS6/STRU → tests/01_PW/009_PW_LPS6/STRU b/tests/integrate/101_PW_LPS6/STRU → tests/01_PW/009_PW_LPS6/STRU
diff --git a/tests/integrate/101_PW_LPS6/result.ref → tests/01_PW/009_PW_LPS6/result.ref b/tests/integrate/101_PW_LPS6/result.ref → tests/01_PW/009_PW_LPS6/result.ref
diff --git a/tests/integrate/101_PW_LPS8/INPUT → tests/01_PW/010_PW_LPS8/INPUT b/tests/integrate/101_PW_LPS8/INPUT → tests/01_PW/010_PW_LPS8/INPUT
diff --git a/tests/integrate/101_PW_LPS8/KPT → tests/01_PW/010_PW_LPS8/KPT b/tests/integrate/101_PW_LPS8/KPT → tests/01_PW/010_PW_LPS8/KPT
diff --git a/tests/integrate/101_PW_LPS8/README → tests/01_PW/010_PW_LPS8/README b/tests/integrate/101_PW_LPS8/README → tests/01_PW/010_PW_LPS8/README
diff --git a/tests/integrate/101_PW_LPS8/STRU → tests/01_PW/010_PW_LPS8/STRU b/tests/integrate/101_PW_LPS8/STRU → tests/01_PW/010_PW_LPS8/STRU
diff --git a/tests/integrate/101_PW_LPS8/result.ref → tests/01_PW/010_PW_LPS8/result.ref b/tests/integrate/101_PW_LPS8/result.ref → tests/01_PW/010_PW_LPS8/result.ref
diff --git a/tests/integrate/101_PW_UPF100_Al/INPUT → tests/01_PW/011_PW_UPF100_Al/INPUT b/tests/integrate/101_PW_UPF100_Al/INPUT → tests/01_PW/011_PW_UPF100_Al/INPUT
diff --git a/tests/integrate/101_PW_UPF100_Al/KPT → tests/01_PW/011_PW_UPF100_Al/KPT b/tests/integrate/101_PW_UPF100_Al/KPT → tests/01_PW/011_PW_UPF100_Al/KPT
diff --git a/tests/integrate/101_PW_UPF100_Al/README → tests/01_PW/011_PW_UPF100_Al/README b/tests/integrate/101_PW_UPF100_Al/README → tests/01_PW/011_PW_UPF100_Al/README
diff --git a/tests/integrate/101_PW_UPF100_Al/STRU → tests/01_PW/011_PW_UPF100_Al/STRU b/tests/integrate/101_PW_UPF100_Al/STRU → tests/01_PW/011_PW_UPF100_Al/STRU
@@ -4,7 +4,6 @@ Al 26.98 Al.pbe-rrkj.UPF auto
 LATTICE_CONSTANT
 7.50
 
-
 ATOMIC_POSITIONS
 Direct
 

diff --git a/tests/integrate/101_PW_UPF100_Al/result.ref → tests/01_PW/011_PW_UPF100_Al/result.ref b/tests/integrate/101_PW_UPF100_Al/result.ref → tests/01_PW/011_PW_UPF100_Al/result.ref
diff --git a/tests/integrate/101_PW_UPF100_RAPPE_Fe/INPUT → tests/01_PW/012_PW_UPF100_RAPPE_Fe/INPUT b/tests/integrate/101_PW_UPF100_RAPPE_Fe/INPUT → tests/01_PW/012_PW_UPF100_RAPPE_Fe/INPUT
diff --git a/tests/integrate/101_PW_UPF100_RAPPE_Fe/KPT → tests/01_PW/012_PW_UPF100_RAPPE_Fe/KPT b/tests/integrate/101_PW_UPF100_RAPPE_Fe/KPT → tests/01_PW/012_PW_UPF100_RAPPE_Fe/KPT
diff --git a/...s/integrate/101_PW_UPF100_RAPPE_Fe/README → tests/01_PW/012_PW_UPF100_RAPPE_Fe/README b/...s/integrate/101_PW_UPF100_RAPPE_Fe/README → tests/01_PW/012_PW_UPF100_RAPPE_Fe/README
diff --git a/tests/integrate/101_PW_UPF100_RAPPE_Fe/STRU → tests/01_PW/012_PW_UPF100_RAPPE_Fe/STRU b/tests/integrate/101_PW_UPF100_RAPPE_Fe/STRU → tests/01_PW/012_PW_UPF100_RAPPE_Fe/STRU
diff --git a/...tegrate/101_PW_UPF100_RAPPE_Fe/result.ref → ...s/01_PW/012_PW_UPF100_RAPPE_Fe/result.ref b/...tegrate/101_PW_UPF100_RAPPE_Fe/result.ref → ...s/01_PW/012_PW_UPF100_RAPPE_Fe/result.ref
diff --git a/tests/integrate/101_PW_UPF100_USPP_Fe/INPUT → tests/01_PW/013_PW_UPF100_USPP_Fe/INPUT b/tests/integrate/101_PW_UPF100_USPP_Fe/INPUT → tests/01_PW/013_PW_UPF100_USPP_Fe/INPUT
diff --git a/tests/integrate/101_PW_UPF100_USPP_Fe/KPT → tests/01_PW/013_PW_UPF100_USPP_Fe/KPT b/tests/integrate/101_PW_UPF100_USPP_Fe/KPT → tests/01_PW/013_PW_UPF100_USPP_Fe/KPT
diff --git a/tests/integrate/101_PW_UPF100_USPP_Fe/README → tests/01_PW/013_PW_UPF100_USPP_Fe/README b/tests/integrate/101_PW_UPF100_USPP_Fe/README → tests/01_PW/013_PW_UPF100_USPP_Fe/README
diff --git a/tests/integrate/101_PW_UPF100_USPP_Fe/STRU → tests/01_PW/013_PW_UPF100_USPP_Fe/STRU b/tests/integrate/101_PW_UPF100_USPP_Fe/STRU → tests/01_PW/013_PW_UPF100_USPP_Fe/STRU
diff --git a/...ntegrate/101_PW_UPF100_USPP_Fe/result.ref → tests/01_PW/013_PW_UPF100_USPP_Fe/result.ref b/...ntegrate/101_PW_UPF100_USPP_Fe/result.ref → tests/01_PW/013_PW_UPF100_USPP_Fe/result.ref
diff --git a/tests/integrate/101_PW_UPF201/INPUT → tests/01_PW/014_PW_UPF201/INPUT b/tests/integrate/101_PW_UPF201/INPUT → tests/01_PW/014_PW_UPF201/INPUT
diff --git a/tests/integrate/101_PW_UPF201/KPT → tests/01_PW/014_PW_UPF201/KPT b/tests/integrate/101_PW_UPF201/KPT → tests/01_PW/014_PW_UPF201/KPT
diff --git a/tests/integrate/101_PW_UPF201/README → tests/01_PW/014_PW_UPF201/README b/tests/integrate/101_PW_UPF201/README → tests/01_PW/014_PW_UPF201/README
diff --git a/tests/integrate/101_PW_UPF201/STRU → tests/01_PW/014_PW_UPF201/STRU b/tests/integrate/101_PW_UPF201/STRU → tests/01_PW/014_PW_UPF201/STRU
diff --git a/tests/integrate/101_PW_UPF201/result.ref → tests/01_PW/014_PW_UPF201/result.ref b/tests/integrate/101_PW_UPF201/result.ref → tests/01_PW/014_PW_UPF201/result.ref
diff --git a/tests/integrate/101_PW_UPF201_Al/INPUT → tests/01_PW/015_PW_UPF201_Al/INPUT b/tests/integrate/101_PW_UPF201_Al/INPUT → tests/01_PW/015_PW_UPF201_Al/INPUT
diff --git a/tests/integrate/101_PW_UPF201_Al/KPT → tests/01_PW/015_PW_UPF201_Al/KPT b/tests/integrate/101_PW_UPF201_Al/KPT → tests/01_PW/015_PW_UPF201_Al/KPT
diff --git a/tests/integrate/101_PW_UPF201_Al/README → tests/01_PW/015_PW_UPF201_Al/README b/tests/integrate/101_PW_UPF201_Al/README → tests/01_PW/015_PW_UPF201_Al/README
diff --git a/tests/integrate/101_PW_UPF201_Al/STRU → tests/01_PW/015_PW_UPF201_Al/STRU b/tests/integrate/101_PW_UPF201_Al/STRU → tests/01_PW/015_PW_UPF201_Al/STRU
diff --git a/tests/integrate/101_PW_UPF201_Al/result.ref → tests/01_PW/015_PW_UPF201_Al/result.ref b/tests/integrate/101_PW_UPF201_Al/result.ref → tests/01_PW/015_PW_UPF201_Al/result.ref
diff --git a/tests/integrate/101_PW_UPF201_BLPS/INPUT → tests/01_PW/016_PW_UPF201_BLPS/INPUT b/tests/integrate/101_PW_UPF201_BLPS/INPUT → tests/01_PW/016_PW_UPF201_BLPS/INPUT
diff --git a/tests/integrate/101_PW_UPF201_BLPS/KPT → tests/01_PW/016_PW_UPF201_BLPS/KPT b/tests/integrate/101_PW_UPF201_BLPS/KPT → tests/01_PW/016_PW_UPF201_BLPS/KPT
diff --git a/tests/integrate/101_PW_UPF201_BLPS/README → tests/01_PW/016_PW_UPF201_BLPS/README b/tests/integrate/101_PW_UPF201_BLPS/README → tests/01_PW/016_PW_UPF201_BLPS/README
diff --git a/tests/integrate/101_PW_UPF201_BLPS/STRU → tests/01_PW/016_PW_UPF201_BLPS/STRU b/tests/integrate/101_PW_UPF201_BLPS/STRU → tests/01_PW/016_PW_UPF201_BLPS/STRU
diff --git a/...s/integrate/101_PW_UPF201_BLPS/result.ref → tests/01_PW/016_PW_UPF201_BLPS/result.ref b/...s/integrate/101_PW_UPF201_BLPS/result.ref → tests/01_PW/016_PW_UPF201_BLPS/result.ref
diff --git a/tests/integrate/101_PW_UPF201_Eu/INPUT → tests/01_PW/017_PW_UPF201_Eu/INPUT b/tests/integrate/101_PW_UPF201_Eu/INPUT → tests/01_PW/017_PW_UPF201_Eu/INPUT
diff --git a/tests/deepks/102_NO_GO_deepks_relax/KPT → tests/01_PW/017_PW_UPF201_Eu/KPT b/tests/deepks/102_NO_GO_deepks_relax/KPT → tests/01_PW/017_PW_UPF201_Eu/KPT
diff --git a/tests/integrate/101_PW_UPF201_Eu/README → tests/01_PW/017_PW_UPF201_Eu/README b/tests/integrate/101_PW_UPF201_Eu/README → tests/01_PW/017_PW_UPF201_Eu/README
diff --git a/tests/integrate/101_PW_UPF201_Eu/STRU → tests/01_PW/017_PW_UPF201_Eu/STRU b/tests/integrate/101_PW_UPF201_Eu/STRU → tests/01_PW/017_PW_UPF201_Eu/STRU
diff --git a/tests/integrate/101_PW_UPF201_Eu/result.ref → tests/01_PW/017_PW_UPF201_Eu/result.ref b/tests/integrate/101_PW_UPF201_Eu/result.ref → tests/01_PW/017_PW_UPF201_Eu/result.ref
diff --git a/tests/integrate/101_PW_UPF201_UPF100/INPUT → tests/01_PW/018_PW_UPF201_UPF100/INPUT b/tests/integrate/101_PW_UPF201_UPF100/INPUT → tests/01_PW/018_PW_UPF201_UPF100/INPUT
diff --git a/tests/integrate/101_PW_UPF201_UPF100/KPT → tests/01_PW/018_PW_UPF201_UPF100/KPT b/tests/integrate/101_PW_UPF201_UPF100/KPT → tests/01_PW/018_PW_UPF201_UPF100/KPT
diff --git a/tests/integrate/101_PW_UPF201_UPF100/README → tests/01_PW/018_PW_UPF201_UPF100/README b/tests/integrate/101_PW_UPF201_UPF100/README → tests/01_PW/018_PW_UPF201_UPF100/README
diff --git a/tests/integrate/101_PW_UPF201_UPF100/STRU → tests/01_PW/018_PW_UPF201_UPF100/STRU b/tests/integrate/101_PW_UPF201_UPF100/STRU → tests/01_PW/018_PW_UPF201_UPF100/STRU
diff --git a/...integrate/101_PW_UPF201_UPF100/result.ref → tests/01_PW/018_PW_UPF201_UPF100/result.ref b/...integrate/101_PW_UPF201_UPF100/result.ref → tests/01_PW/018_PW_UPF201_UPF100/result.ref
diff --git a/tests/integrate/101_PW_UPF201_USPP_Fe/INPUT → tests/01_PW/019_PW_UPF201_USPP_Fe/INPUT b/tests/integrate/101_PW_UPF201_USPP_Fe/INPUT → tests/01_PW/019_PW_UPF201_USPP_Fe/INPUT
diff --git a/tests/integrate/101_PW_UPF201_USPP_Fe/KPT → tests/01_PW/019_PW_UPF201_USPP_Fe/KPT b/tests/integrate/101_PW_UPF201_USPP_Fe/KPT → tests/01_PW/019_PW_UPF201_USPP_Fe/KPT
diff --git a/tests/integrate/101_PW_UPF201_USPP_Fe/README → tests/01_PW/019_PW_UPF201_USPP_Fe/README b/tests/integrate/101_PW_UPF201_USPP_Fe/README → tests/01_PW/019_PW_UPF201_USPP_Fe/README
diff --git a/tests/integrate/101_PW_UPF201_USPP_Fe/STRU → tests/01_PW/019_PW_UPF201_USPP_Fe/STRU b/tests/integrate/101_PW_UPF201_USPP_Fe/STRU → tests/01_PW/019_PW_UPF201_USPP_Fe/STRU
diff --git a/...ntegrate/101_PW_UPF201_USPP_Fe/result.ref → tests/01_PW/019_PW_UPF201_USPP_Fe/result.ref b/...ntegrate/101_PW_UPF201_USPP_Fe/result.ref → tests/01_PW/019_PW_UPF201_USPP_Fe/result.ref
diff --git a/...s/integrate/101_PW_UPF201_USPP_NaCl/INPUT → tests/01_PW/020_PW_UPF201_USPP_NaCl/INPUT b/...s/integrate/101_PW_UPF201_USPP_NaCl/INPUT → tests/01_PW/020_PW_UPF201_USPP_NaCl/INPUT
@@ -9,7 +9,7 @@ pseudo_dir              ../../PP_ORB
 pw_seed                 1
 
 #Parameters (2.Iteration)
-ecutwfc                 20
+ecutwfc                 5
 ecutrho                 100
 scf_thr                 1e-9
 scf_nmax                100

diff --git a/tests/integrate/116_PW_scan_Si2_nspin2/KPT → tests/01_PW/020_PW_UPF201_USPP_NaCl/KPT b/tests/integrate/116_PW_scan_Si2_nspin2/KPT → tests/01_PW/020_PW_UPF201_USPP_NaCl/KPT
diff --git a/.../integrate/101_PW_UPF201_USPP_NaCl/README → tests/01_PW/020_PW_UPF201_USPP_NaCl/README b/.../integrate/101_PW_UPF201_USPP_NaCl/README → tests/01_PW/020_PW_UPF201_USPP_NaCl/README
diff --git a/tests/integrate/101_PW_UPF201_USPP_NaCl/STRU → tests/01_PW/020_PW_UPF201_USPP_NaCl/STRU b/tests/integrate/101_PW_UPF201_USPP_NaCl/STRU → tests/01_PW/020_PW_UPF201_USPP_NaCl/STRU
diff --git a/tests/01_PW/020_PW_UPF201_USPP_NaCl/result.ref b/tests/01_PW/020_PW_UPF201_USPP_NaCl/result.ref
@@ -0,0 +1,8 @@
+etotref -1229.8316890476023673
+etotperatomref -614.9158445238
+totalforceref 20.021968
+totalstressref 32251.288376
+pointgroupref C_2v
+spacegroupref C_2v
+nksibzref 2
+totaltimeref 1.24
diff --git a/...s/integrate/101_PW_UPF201_USPP_NCPP/INPUT → tests/01_PW/021_PW_UPF201_USPP_NCPP/INPUT b/...s/integrate/101_PW_UPF201_USPP_NCPP/INPUT → tests/01_PW/021_PW_UPF201_USPP_NCPP/INPUT
diff --git a/tests/integrate/101_PW_UPF201_USPP_NCPP/KPT → tests/01_PW/021_PW_UPF201_USPP_NCPP/KPT b/tests/integrate/101_PW_UPF201_USPP_NCPP/KPT → tests/01_PW/021_PW_UPF201_USPP_NCPP/KPT
diff --git a/.../integrate/101_PW_UPF201_USPP_NCPP/README → tests/01_PW/021_PW_UPF201_USPP_NCPP/README b/.../integrate/101_PW_UPF201_USPP_NCPP/README → tests/01_PW/021_PW_UPF201_USPP_NCPP/README
diff --git a/tests/integrate/101_PW_UPF201_USPP_NCPP/STRU → tests/01_PW/021_PW_UPF201_USPP_NCPP/STRU b/tests/integrate/101_PW_UPF201_USPP_NCPP/STRU → tests/01_PW/021_PW_UPF201_USPP_NCPP/STRU
diff --git a/...egrate/101_PW_UPF201_USPP_NCPP/result.ref → .../01_PW/021_PW_UPF201_USPP_NCPP/result.ref b/...egrate/101_PW_UPF201_USPP_NCPP/result.ref → .../01_PW/021_PW_UPF201_USPP_NCPP/result.ref
diff --git a/tests/integrate/133_PW_DJ_PK/INPUT → tests/01_PW/022_PW_DOJO/INPUT b/tests/integrate/133_PW_DJ_PK/INPUT → tests/01_PW/022_PW_DOJO/INPUT
diff --git a/tests/integrate/101_PW_UPF201_USPP_NaCl/KPT → tests/01_PW/022_PW_DOJO/KPT b/tests/integrate/101_PW_UPF201_USPP_NaCl/KPT → tests/01_PW/022_PW_DOJO/KPT
diff --git a/tests/integrate/133_PW_DJ_PK/README → tests/01_PW/022_PW_DOJO/README b/tests/integrate/133_PW_DJ_PK/README → tests/01_PW/022_PW_DOJO/README
diff --git a/tests/integrate/133_PW_DJ_PK/STRU → tests/01_PW/022_PW_DOJO/STRU b/tests/integrate/133_PW_DJ_PK/STRU → tests/01_PW/022_PW_DOJO/STRU
diff --git a/tests/integrate/133_PW_DJ_PK/result.ref → tests/01_PW/022_PW_DOJO/result.ref b/tests/integrate/133_PW_DJ_PK/result.ref → tests/01_PW/022_PW_DOJO/result.ref
diff --git a/tests/integrate/102_PW_DA_davidson/INPUT → tests/01_PW/023_PW_DA/INPUT b/tests/integrate/102_PW_DA_davidson/INPUT → tests/01_PW/023_PW_DA/INPUT
diff --git a/tests/deepks/102_NO_GO_deepks_scf/KPT → tests/01_PW/023_PW_DA/KPT b/tests/deepks/102_NO_GO_deepks_scf/KPT → tests/01_PW/023_PW_DA/KPT
diff --git a/tests/integrate/102_PW_CG/README → tests/01_PW/023_PW_DA/README b/tests/integrate/102_PW_CG/README → tests/01_PW/023_PW_DA/README
diff --git a/tests/integrate/102_PW_CG/STRU → tests/01_PW/023_PW_DA/STRU b/tests/integrate/102_PW_CG/STRU → tests/01_PW/023_PW_DA/STRU
diff --git a/tests/integrate/102_PW_CG/result.ref → tests/01_PW/023_PW_DA/result.ref b/tests/integrate/102_PW_CG/result.ref → tests/01_PW/023_PW_DA/result.ref
diff --git a/tests/integrate/102_PW_DS_davsubspace/INPUT → tests/01_PW/024_PW_DS/INPUT b/tests/integrate/102_PW_DS_davsubspace/INPUT → tests/01_PW/024_PW_DS/INPUT
diff --git a/tests/deepks/103_NO_GO_deepks_bandgap/KPT → tests/01_PW/024_PW_DS/KPT b/tests/deepks/103_NO_GO_deepks_bandgap/KPT → tests/01_PW/024_PW_DS/KPT
diff --git a/tests/integrate/102_PW_DA_davidson/README → tests/01_PW/024_PW_DS/README b/tests/integrate/102_PW_DA_davidson/README → tests/01_PW/024_PW_DS/README
diff --git a/tests/integrate/102_PW_DA_davidson/STRU → tests/01_PW/024_PW_DS/STRU b/tests/integrate/102_PW_DA_davidson/STRU → tests/01_PW/024_PW_DS/STRU
diff --git a/...s/integrate/102_PW_DA_davidson/result.ref → tests/01_PW/024_PW_DS/result.ref b/...s/integrate/102_PW_DA_davidson/result.ref → tests/01_PW/024_PW_DS/result.ref
diff --git a/...integrate/102_PW_DS_davsubspace_sca/INPUT → tests/01_PW/025_PW_DS_sca/INPUT b/...integrate/102_PW_DS_davsubspace_sca/INPUT → tests/01_PW/025_PW_DS_sca/INPUT
diff --git a/tests/deepks/103_NO_GO_deepks_basic/KPT → tests/01_PW/025_PW_DS_sca/KPT b/tests/deepks/103_NO_GO_deepks_basic/KPT → tests/01_PW/025_PW_DS_sca/KPT
diff --git a/...ntegrate/102_PW_DS_davsubspace_sca/README → tests/01_PW/025_PW_DS_sca/README b/...ntegrate/102_PW_DS_davsubspace_sca/README → tests/01_PW/025_PW_DS_sca/README
diff --git a/tests/integrate/102_PW_DS_davsubspace/STRU → tests/01_PW/025_PW_DS_sca/STRU b/tests/integrate/102_PW_DS_davsubspace/STRU → tests/01_PW/025_PW_DS_sca/STRU
diff --git a/...ntegrate/102_PW_DS_davsubspace/result.ref → tests/01_PW/025_PW_DS_sca/result.ref b/...ntegrate/102_PW_DS_davsubspace/result.ref → tests/01_PW/025_PW_DS_sca/result.ref
diff --git a/tests/integrate/102_PW_CG/INPUT → tests/01_PW/026_PW_CG/INPUT b/tests/integrate/102_PW_CG/INPUT → tests/01_PW/026_PW_CG/INPUT
diff --git a/tests/deepks/103_NO_GO_deepks_vdelta_1/KPT → tests/01_PW/026_PW_CG/KPT b/tests/deepks/103_NO_GO_deepks_vdelta_1/KPT → tests/01_PW/026_PW_CG/KPT
diff --git a/tests/integrate/102_PW_DS_davsubspace/README → tests/01_PW/026_PW_CG/README b/tests/integrate/102_PW_DS_davsubspace/README → tests/01_PW/026_PW_CG/README
diff --git a/.../integrate/102_PW_DS_davsubspace_sca/STRU → tests/01_PW/026_PW_CG/STRU b/.../integrate/102_PW_DS_davsubspace_sca/STRU → tests/01_PW/026_PW_CG/STRU
diff --git a/...rate/102_PW_DS_davsubspace_sca/result.ref → tests/01_PW/026_PW_CG/result.ref b/...rate/102_PW_DS_davsubspace_sca/result.ref → tests/01_PW/026_PW_CG/result.ref
diff --git a/tests/integrate/102_PW_PINT_RKS/INPUT → tests/01_PW/027_PW_PINT_RKS/INPUT b/tests/integrate/102_PW_PINT_RKS/INPUT → tests/01_PW/027_PW_PINT_RKS/INPUT
diff --git a/tests/deepks/103_NO_GO_deepks_vdelta_2/KPT → tests/01_PW/027_PW_PINT_RKS/KPT b/tests/deepks/103_NO_GO_deepks_vdelta_2/KPT → tests/01_PW/027_PW_PINT_RKS/KPT
diff --git a/tests/integrate/102_PW_PINT_RKS/README → tests/01_PW/027_PW_PINT_RKS/README b/tests/integrate/102_PW_PINT_RKS/README → tests/01_PW/027_PW_PINT_RKS/README
diff --git a/tests/integrate/102_PW_PINT_RKS/STRU → tests/01_PW/027_PW_PINT_RKS/STRU b/tests/integrate/102_PW_PINT_RKS/STRU → tests/01_PW/027_PW_PINT_RKS/STRU
diff --git a/tests/integrate/102_PW_PINT_RKS/result.ref → tests/01_PW/027_PW_PINT_RKS/result.ref b/tests/integrate/102_PW_PINT_RKS/result.ref → tests/01_PW/027_PW_PINT_RKS/result.ref
diff --git a/tests/01_PW/028_PW_PINT_UKS/INPUT b/tests/01_PW/028_PW_PINT_UKS/INPUT
@@ -0,0 +1,25 @@
+INPUT_PARAMETERS
+suffix      autotest
+
+calculation scf
+ecutwfc     5
+scf_thr     1.0e-8
+scf_nmax    50
+out_chg     0
+
+smearing_method  gaussian
+smearing_sigma   0.02
+
+mixing_type      pulay
+mixing_beta      0.4
+mixing_beta_mag  0.4
+
+ks_solver     cg
+basis_type    pw
+gamma_only    1
+nspin         2
+pseudo_dir    ../../../tests/PP_ORB
+orbital_dir   ../../../tests/PP_ORB
+pw_seed       1
+
+init_wfc nao
diff --git a/tests/deepks/104_NO_GO_deepks_out_2/KPT → tests/01_PW/028_PW_PINT_UKS/KPT b/tests/deepks/104_NO_GO_deepks_out_2/KPT → tests/01_PW/028_PW_PINT_UKS/KPT
diff --git a/tests/01_PW/028_PW_PINT_UKS/README b/tests/01_PW/028_PW_PINT_UKS/README
@@ -0,0 +1 @@
+pw basis with the starting wave functions set to 'init_wfc nao' (nspin = 2, scf)
diff --git a/tests/integrate/102_PW_PINT_UKS/STRU → tests/01_PW/028_PW_PINT_UKS/STRU b/tests/integrate/102_PW_PINT_UKS/STRU → tests/01_PW/028_PW_PINT_UKS/STRU
@@ -7,7 +7,7 @@ Fe_gga_9au_100Ry_4s2p2d1f.orb
 Fe_gga_9au_100Ry_4s2p2d1f.orb
 
 LATTICE_CONSTANT
-15
+10
 
 LATTICE_VECTORS
  1.00    0.50     0.50

diff --git a/tests/01_PW/028_PW_PINT_UKS/result.ref b/tests/01_PW/028_PW_PINT_UKS/result.ref
@@ -0,0 +1,3 @@
+etotref -4396.755790024687
+etotperatomref -2198.3778950123
+totaltimeref 0.36
diff --git a/...integrate/103_PW_15_CF_CS_S1_smallg/INPUT → tests/01_PW/029_PW_15_CF_CS_S1_smallg/INPUT b/...integrate/103_PW_15_CF_CS_S1_smallg/INPUT → tests/01_PW/029_PW_15_CF_CS_S1_smallg/INPUT
diff --git a/tests/integrate/101_PW_15/KPT → tests/01_PW/029_PW_15_CF_CS_S1_smallg/KPT b/tests/integrate/101_PW_15/KPT → tests/01_PW/029_PW_15_CF_CS_S1_smallg/KPT
diff --git a/...ntegrate/103_PW_15_CF_CS_S1_smallg/README → tests/01_PW/029_PW_15_CF_CS_S1_smallg/README b/...ntegrate/103_PW_15_CF_CS_S1_smallg/README → tests/01_PW/029_PW_15_CF_CS_S1_smallg/README
diff --git a/.../integrate/103_PW_15_CF_CS_S1_smallg/STRU → tests/01_PW/029_PW_15_CF_CS_S1_smallg/STRU b/.../integrate/103_PW_15_CF_CS_S1_smallg/STRU → tests/01_PW/029_PW_15_CF_CS_S1_smallg/STRU
diff --git a/...rate/103_PW_15_CF_CS_S1_smallg/result.ref → ...1_PW/029_PW_15_CF_CS_S1_smallg/result.ref b/...rate/103_PW_15_CF_CS_S1_smallg/result.ref → ...1_PW/029_PW_15_CF_CS_S1_smallg/result.ref
diff --git a/...integrate/103_PW_15_CF_CS_S2_smallg/INPUT → tests/01_PW/030_PW_15_CF_CS_S2_smallg/INPUT b/...integrate/103_PW_15_CF_CS_S2_smallg/INPUT → tests/01_PW/030_PW_15_CF_CS_S2_smallg/INPUT
diff --git a/tests/integrate/101_PW_15_LDA/KPT → tests/01_PW/030_PW_15_CF_CS_S2_smallg/KPT b/tests/integrate/101_PW_15_LDA/KPT → tests/01_PW/030_PW_15_CF_CS_S2_smallg/KPT
diff --git a/...ntegrate/103_PW_15_CF_CS_S2_smallg/README → tests/01_PW/030_PW_15_CF_CS_S2_smallg/README b/...ntegrate/103_PW_15_CF_CS_S2_smallg/README → tests/01_PW/030_PW_15_CF_CS_S2_smallg/README
diff --git a/.../integrate/103_PW_15_CF_CS_S2_smallg/STRU → tests/01_PW/030_PW_15_CF_CS_S2_smallg/STRU b/.../integrate/103_PW_15_CF_CS_S2_smallg/STRU → tests/01_PW/030_PW_15_CF_CS_S2_smallg/STRU
diff --git a/...rate/103_PW_15_CF_CS_S2_smallg/result.ref → ...1_PW/030_PW_15_CF_CS_S2_smallg/result.ref b/...rate/103_PW_15_CF_CS_S2_smallg/result.ref → ...1_PW/030_PW_15_CF_CS_S2_smallg/result.ref
diff --git a/tests/integrate/103_PW_15_CS_CF/INPUT → tests/01_PW/031_PW_15_CF_CS/INPUT b/tests/integrate/103_PW_15_CS_CF/INPUT → tests/01_PW/031_PW_15_CF_CS/INPUT
diff --git a/tests/integrate/102_PW_BPCG/KPT → tests/01_PW/031_PW_15_CF_CS/KPT b/tests/integrate/102_PW_BPCG/KPT → tests/01_PW/031_PW_15_CF_CS/KPT
diff --git a/tests/01_PW/031_PW_15_CF_CS/README b/tests/01_PW/031_PW_15_CF_CS/README
@@ -0,0 +1 @@
+calculate stress and force
diff --git a/tests/integrate/102_PW_BPCG/STRU → tests/01_PW/031_PW_15_CF_CS/STRU b/tests/integrate/102_PW_BPCG/STRU → tests/01_PW/031_PW_15_CF_CS/STRU
diff --git a/tests/integrate/103_PW_15_CS_CF/result.ref → tests/01_PW/031_PW_15_CF_CS/result.ref b/tests/integrate/103_PW_15_CS_CF/result.ref → tests/01_PW/031_PW_15_CF_CS/result.ref
diff --git a/...s/integrate/103_PW_15_CS_CF_bspline/INPUT → tests/01_PW/032_PW_15_CF_CS_bspline/INPUT b/...s/integrate/103_PW_15_CS_CF_bspline/INPUT → tests/01_PW/032_PW_15_CF_CS_bspline/INPUT
diff --git a/tests/integrate/103_PW_15_CS_CF_bspline/KPT → tests/01_PW/032_PW_15_CF_CS_bspline/KPT b/tests/integrate/103_PW_15_CS_CF_bspline/KPT → tests/01_PW/032_PW_15_CF_CS_bspline/KPT
diff --git a/tests/01_PW/032_PW_15_CF_CS_bspline/README b/tests/01_PW/032_PW_15_CF_CS_bspline/README
@@ -0,0 +1 @@
+Test B-spline interpolation for structure factor, *nbspline 20
diff --git a/tests/integrate/102_PW_BPCG_BP/STRU → tests/01_PW/032_PW_15_CF_CS_bspline/STRU b/tests/integrate/102_PW_BPCG_BP/STRU → tests/01_PW/032_PW_15_CF_CS_bspline/STRU
diff --git a/...egrate/103_PW_15_CS_CF_bspline/result.ref → .../01_PW/032_PW_15_CF_CS_bspline/result.ref b/...egrate/103_PW_15_CS_CF_bspline/result.ref → .../01_PW/032_PW_15_CF_CS_bspline/result.ref
diff --git a/tests/integrate/103_PW_CF_CS_S1_smallg/INPUT → tests/01_PW/033_PW_CF_CS_S1_smallg/INPUT b/tests/integrate/103_PW_CF_CS_S1_smallg/INPUT → tests/01_PW/033_PW_CF_CS_S1_smallg/INPUT
diff --git a/tests/integrate/101_PW_15_LibxcLDA/KPT → tests/01_PW/033_PW_CF_CS_S1_smallg/KPT b/tests/integrate/101_PW_15_LibxcLDA/KPT → tests/01_PW/033_PW_CF_CS_S1_smallg/KPT
diff --git a/...s/integrate/103_PW_CF_CS_S1_smallg/README → tests/01_PW/033_PW_CF_CS_S1_smallg/README b/...s/integrate/103_PW_CF_CS_S1_smallg/README → tests/01_PW/033_PW_CF_CS_S1_smallg/README
diff --git a/tests/integrate/103_PW_CF_CS_S1_smallg/STRU → tests/01_PW/033_PW_CF_CS_S1_smallg/STRU b/tests/integrate/103_PW_CF_CS_S1_smallg/STRU → tests/01_PW/033_PW_CF_CS_S1_smallg/STRU
diff --git a/...tegrate/103_PW_CF_CS_S1_smallg/result.ref → ...s/01_PW/033_PW_CF_CS_S1_smallg/result.ref b/...tegrate/103_PW_CF_CS_S1_smallg/result.ref → ...s/01_PW/033_PW_CF_CS_S1_smallg/result.ref
diff --git a/tests/integrate/103_PW_CF_CS_S2_smallg/INPUT → tests/01_PW/034_PW_CF_CS_S2_smallg/INPUT b/tests/integrate/103_PW_CF_CS_S2_smallg/INPUT → tests/01_PW/034_PW_CF_CS_S2_smallg/INPUT
diff --git a/tests/integrate/101_PW_15_lowz/KPT → tests/01_PW/034_PW_CF_CS_S2_smallg/KPT b/tests/integrate/101_PW_15_lowz/KPT → tests/01_PW/034_PW_CF_CS_S2_smallg/KPT
diff --git a/...s/integrate/103_PW_CF_CS_S2_smallg/README → tests/01_PW/034_PW_CF_CS_S2_smallg/README b/...s/integrate/103_PW_CF_CS_S2_smallg/README → tests/01_PW/034_PW_CF_CS_S2_smallg/README
diff --git a/tests/integrate/103_PW_CF_CS_S2_smallg/STRU → tests/01_PW/034_PW_CF_CS_S2_smallg/STRU b/tests/integrate/103_PW_CF_CS_S2_smallg/STRU → tests/01_PW/034_PW_CF_CS_S2_smallg/STRU
diff --git a/...tegrate/103_PW_CF_CS_S2_smallg/result.ref → ...s/01_PW/034_PW_CF_CS_S2_smallg/result.ref b/...tegrate/103_PW_CF_CS_S2_smallg/result.ref → ...s/01_PW/034_PW_CF_CS_S2_smallg/result.ref
diff --git a/tests/integrate/103_PW_OU_CS_CF/INPUT → tests/01_PW/035_PW_OU_CF_CS/INPUT b/tests/integrate/103_PW_OU_CS_CF/INPUT → tests/01_PW/035_PW_OU_CF_CS/INPUT
diff --git a/tests/integrate/102_PW_BPCG_BP/KPT → tests/01_PW/035_PW_OU_CF_CS/KPT b/tests/integrate/102_PW_BPCG_BP/KPT → tests/01_PW/035_PW_OU_CF_CS/KPT
diff --git a/tests/integrate/103_PW_OU_CS_CF/README → tests/01_PW/035_PW_OU_CF_CS/README b/tests/integrate/103_PW_OU_CS_CF/README → tests/01_PW/035_PW_OU_CF_CS/README
diff --git a/tests/integrate/103_PW_OU_CS_CF/STRU → tests/01_PW/035_PW_OU_CF_CS/STRU b/tests/integrate/103_PW_OU_CS_CF/STRU → tests/01_PW/035_PW_OU_CF_CS/STRU
diff --git a/tests/integrate/103_PW_OU_CS_CF/check.out → tests/01_PW/035_PW_OU_CF_CS/check.out b/tests/integrate/103_PW_OU_CS_CF/check.out → tests/01_PW/035_PW_OU_CF_CS/check.out
diff --git a/tests/integrate/103_PW_OU_CS_CF/result.ref → tests/01_PW/035_PW_OU_CF_CS/result.ref b/tests/integrate/103_PW_OU_CS_CF/result.ref → tests/01_PW/035_PW_OU_CF_CS/result.ref
diff --git a/tests/integrate/104_PW_AF_magnetic/INPUT → tests/01_PW/036_PW_AF/INPUT b/tests/integrate/104_PW_AF_magnetic/INPUT → tests/01_PW/036_PW_AF/INPUT
diff --git a/tests/integrate/104_PW_AF_magnetic/KPT → tests/01_PW/036_PW_AF/KPT b/tests/integrate/104_PW_AF_magnetic/KPT → tests/01_PW/036_PW_AF/KPT
diff --git a/tests/01_PW/036_PW_AF/README b/tests/01_PW/036_PW_AF/README
@@ -0,0 +1 @@
+Fe Anti-ferromagnetic, nspin 2, init magnet: up + down
diff --git a/tests/integrate/104_PW_AF_magnetic/STRU → tests/01_PW/036_PW_AF/STRU b/tests/integrate/104_PW_AF_magnetic/STRU → tests/01_PW/036_PW_AF/STRU
diff --git a/...s/integrate/104_PW_AF_magnetic/result.ref → tests/01_PW/036_PW_AF/result.ref b/...s/integrate/104_PW_AF_magnetic/result.ref → tests/01_PW/036_PW_AF/result.ref
diff --git a/tests/integrate/104_PW_FM_magnetic/INPUT → tests/01_PW/037_PW_FM/INPUT b/tests/integrate/104_PW_FM_magnetic/INPUT → tests/01_PW/037_PW_FM/INPUT
diff --git a/tests/integrate/104_PW_FM_magnetic/KPT → tests/01_PW/037_PW_FM/KPT b/tests/integrate/104_PW_FM_magnetic/KPT → tests/01_PW/037_PW_FM/KPT
diff --git a/tests/01_PW/037_PW_FM/README b/tests/01_PW/037_PW_FM/README
@@ -0,0 +1 @@
+Fe Ferromagnetic, nspin 2, init magnet: up + up
diff --git a/tests/integrate/104_PW_FM_magnetic/STRU → tests/01_PW/037_PW_FM/STRU b/tests/integrate/104_PW_FM_magnetic/STRU → tests/01_PW/037_PW_FM/STRU
diff --git a/...s/integrate/104_PW_FM_magnetic/result.ref → tests/01_PW/037_PW_FM/result.ref b/...s/integrate/104_PW_FM_magnetic/result.ref → tests/01_PW/037_PW_FM/result.ref
diff --git a/tests/integrate/104_PW_NC/INPUT → tests/01_PW/038_PW_NC/INPUT b/tests/integrate/104_PW_NC/INPUT → tests/01_PW/038_PW_NC/INPUT
diff --git a/tests/integrate/104_PW_NC/KPT → tests/01_PW/038_PW_NC/KPT b/tests/integrate/104_PW_NC/KPT → tests/01_PW/038_PW_NC/KPT
diff --git a/tests/integrate/104_PW_NC/README → tests/01_PW/038_PW_NC/README b/tests/integrate/104_PW_NC/README → tests/01_PW/038_PW_NC/README
diff --git a/tests/integrate/104_PW_NC/STRU → tests/01_PW/038_PW_NC/STRU b/tests/integrate/104_PW_NC/STRU → tests/01_PW/038_PW_NC/STRU
diff --git a/tests/integrate/104_PW_NC/result.ref → tests/01_PW/038_PW_NC/result.ref b/tests/integrate/104_PW_NC/result.ref → tests/01_PW/038_PW_NC/result.ref
diff --git a/tests/integrate/105_PW_FD_smearing/INPUT → tests/01_PW/039_PW_FD_smear/INPUT b/tests/integrate/105_PW_FD_smearing/INPUT → tests/01_PW/039_PW_FD_smear/INPUT
diff --git a/tests/integrate/101_PW_Coulomb/KPT → tests/01_PW/039_PW_FD_smear/KPT b/tests/integrate/101_PW_Coulomb/KPT → tests/01_PW/039_PW_FD_smear/KPT
diff --git a/tests/integrate/105_PW_FD_smearing/README → tests/01_PW/039_PW_FD_smear/README b/tests/integrate/105_PW_FD_smearing/README → tests/01_PW/039_PW_FD_smear/README
diff --git a/tests/integrate/105_PW_FD_smearing/STRU → tests/01_PW/039_PW_FD_smear/STRU b/tests/integrate/105_PW_FD_smearing/STRU → tests/01_PW/039_PW_FD_smear/STRU
diff --git a/...s/integrate/105_PW_FD_smearing/result.ref → tests/01_PW/039_PW_FD_smear/result.ref b/...s/integrate/105_PW_FD_smearing/result.ref → tests/01_PW/039_PW_FD_smear/result.ref
diff --git a/tests/integrate/105_PW_FX_smearing/INPUT → tests/01_PW/040_PW_FX_smear/INPUT b/tests/integrate/105_PW_FX_smearing/INPUT → tests/01_PW/040_PW_FX_smear/INPUT
diff --git a/tests/integrate/101_PW_VWR/KPT → tests/01_PW/040_PW_FX_smear/KPT b/tests/integrate/101_PW_VWR/KPT → tests/01_PW/040_PW_FX_smear/KPT
diff --git a/tests/integrate/105_PW_FX_smearing/README → tests/01_PW/040_PW_FX_smear/README b/tests/integrate/105_PW_FX_smearing/README → tests/01_PW/040_PW_FX_smear/README
diff --git a/tests/integrate/105_PW_FX_smearing/STRU → tests/01_PW/040_PW_FX_smear/STRU b/tests/integrate/105_PW_FX_smearing/STRU → tests/01_PW/040_PW_FX_smear/STRU
diff --git a/...s/integrate/105_PW_FX_smearing/result.ref → tests/01_PW/040_PW_FX_smear/result.ref b/...s/integrate/105_PW_FX_smearing/result.ref → tests/01_PW/040_PW_FX_smear/result.ref
diff --git a/tests/integrate/105_PW_GA_smearing/INPUT → tests/01_PW/041_PW_GA_smear/INPUT b/tests/integrate/105_PW_GA_smearing/INPUT → tests/01_PW/041_PW_GA_smear/INPUT
diff --git a/tests/integrate/101_PW_LPS6/KPT → tests/01_PW/041_PW_GA_smear/KPT b/tests/integrate/101_PW_LPS6/KPT → tests/01_PW/041_PW_GA_smear/KPT
diff --git a/tests/integrate/105_PW_GA_smearing/README → tests/01_PW/041_PW_GA_smear/README b/tests/integrate/105_PW_GA_smearing/README → tests/01_PW/041_PW_GA_smear/README
diff --git a/tests/integrate/105_PW_GA_smearing/STRU → tests/01_PW/041_PW_GA_smear/STRU b/tests/integrate/105_PW_GA_smearing/STRU → tests/01_PW/041_PW_GA_smear/STRU
diff --git a/...s/integrate/105_PW_GA_smearing/result.ref → tests/01_PW/041_PW_GA_smear/result.ref b/...s/integrate/105_PW_GA_smearing/result.ref → tests/01_PW/041_PW_GA_smear/result.ref
diff --git a/tests/integrate/105_PW_M2_smearing/INPUT → tests/01_PW/042_PW_M2_smear/INPUT b/tests/integrate/105_PW_M2_smearing/INPUT → tests/01_PW/042_PW_M2_smear/INPUT
diff --git a/tests/integrate/105_PW_FX_smearing/KPT → tests/01_PW/042_PW_M2_smear/KPT b/tests/integrate/105_PW_FX_smearing/KPT → tests/01_PW/042_PW_M2_smear/KPT
diff --git a/tests/integrate/105_PW_M2_smearing/README → tests/01_PW/042_PW_M2_smear/README b/tests/integrate/105_PW_M2_smearing/README → tests/01_PW/042_PW_M2_smear/README
diff --git a/tests/integrate/105_PW_M2_smearing/STRU → tests/01_PW/042_PW_M2_smear/STRU b/tests/integrate/105_PW_M2_smearing/STRU → tests/01_PW/042_PW_M2_smear/STRU
diff --git a/...s/integrate/105_PW_M2_smearing/result.ref → tests/01_PW/042_PW_M2_smear/result.ref b/...s/integrate/105_PW_M2_smearing/result.ref → tests/01_PW/042_PW_M2_smear/result.ref
diff --git a/tests/integrate/105_PW_MP_smearing/INPUT → tests/01_PW/043_PW_MP_smear/INPUT b/tests/integrate/105_PW_MP_smearing/INPUT → tests/01_PW/043_PW_MP_smear/INPUT
diff --git a/tests/integrate/105_PW_M2_smearing/KPT → tests/01_PW/043_PW_MP_smear/KPT b/tests/integrate/105_PW_M2_smearing/KPT → tests/01_PW/043_PW_MP_smear/KPT
diff --git a/tests/integrate/105_PW_MP_smearing/README → tests/01_PW/043_PW_MP_smear/README b/tests/integrate/105_PW_MP_smearing/README → tests/01_PW/043_PW_MP_smear/README
diff --git a/tests/integrate/105_PW_MP_smearing/STRU → tests/01_PW/043_PW_MP_smear/STRU b/tests/integrate/105_PW_MP_smearing/STRU → tests/01_PW/043_PW_MP_smear/STRU
diff --git a/...s/integrate/105_PW_MP_smearing/result.ref → tests/01_PW/043_PW_MP_smear/result.ref b/...s/integrate/105_PW_MP_smearing/result.ref → tests/01_PW/043_PW_MP_smear/result.ref
diff --git a/tests/integrate/105_PW_MV_smearing/INPUT → tests/01_PW/044_PW_MV_smear/INPUT b/tests/integrate/105_PW_MV_smearing/INPUT → tests/01_PW/044_PW_MV_smear/INPUT
diff --git a/tests/integrate/105_PW_MP_smearing/KPT → tests/01_PW/044_PW_MV_smear/KPT b/tests/integrate/105_PW_MP_smearing/KPT → tests/01_PW/044_PW_MV_smear/KPT
diff --git a/tests/integrate/105_PW_MV_smearing/README → tests/01_PW/044_PW_MV_smear/README b/tests/integrate/105_PW_MV_smearing/README → tests/01_PW/044_PW_MV_smear/README
diff --git a/tests/integrate/105_PW_MV_smearing/STRU → tests/01_PW/044_PW_MV_smear/STRU b/tests/integrate/105_PW_MV_smearing/STRU → tests/01_PW/044_PW_MV_smear/STRU
diff --git a/...s/integrate/105_PW_MV_smearing/result.ref → tests/01_PW/044_PW_MV_smear/result.ref b/...s/integrate/105_PW_MV_smearing/result.ref → tests/01_PW/044_PW_MV_smear/result.ref
diff --git a/tests/integrate/106_PW_BD_chargemixing/INPUT → tests/01_PW/045_PW_BD_chgmix/INPUT b/tests/integrate/106_PW_BD_chargemixing/INPUT → tests/01_PW/045_PW_BD_chgmix/INPUT
diff --git a/tests/integrate/101_PW_UPF201_Eu/KPT → tests/01_PW/045_PW_BD_chgmix/KPT b/tests/integrate/101_PW_UPF201_Eu/KPT → tests/01_PW/045_PW_BD_chgmix/KPT
diff --git a/...s/integrate/106_PW_BD_chargemixing/README → tests/01_PW/045_PW_BD_chgmix/README b/...s/integrate/106_PW_BD_chargemixing/README → tests/01_PW/045_PW_BD_chgmix/README
diff --git a/tests/integrate/106_PW_BD_chargemixing/STRU → tests/01_PW/045_PW_BD_chgmix/STRU b/tests/integrate/106_PW_BD_chargemixing/STRU → tests/01_PW/045_PW_BD_chgmix/STRU
diff --git a/...tegrate/106_PW_BD_chargemixing/result.ref → tests/01_PW/045_PW_BD_chgmix/result.ref b/...tegrate/106_PW_BD_chargemixing/result.ref → tests/01_PW/045_PW_BD_chgmix/result.ref
diff --git a/tests/integrate/106_PW_KK_chargemixing/INPUT → tests/01_PW/046_PW_KK_chgmix/INPUT b/tests/integrate/106_PW_KK_chargemixing/INPUT → tests/01_PW/046_PW_KK_chgmix/INPUT
diff --git a/tests/integrate/102_PW_CG/KPT → tests/01_PW/046_PW_KK_chgmix/KPT b/tests/integrate/102_PW_CG/KPT → tests/01_PW/046_PW_KK_chgmix/KPT
diff --git a/...s/integrate/106_PW_KK_chargemixing/README → tests/01_PW/046_PW_KK_chgmix/README b/...s/integrate/106_PW_KK_chargemixing/README → tests/01_PW/046_PW_KK_chgmix/README
diff --git a/tests/integrate/106_PW_KK_chargemixing/STRU → tests/01_PW/046_PW_KK_chgmix/STRU b/tests/integrate/106_PW_KK_chargemixing/STRU → tests/01_PW/046_PW_KK_chgmix/STRU
diff --git a/...tegrate/106_PW_KK_chargemixing/result.ref → tests/01_PW/046_PW_KK_chgmix/result.ref b/...tegrate/106_PW_KK_chargemixing/result.ref → tests/01_PW/046_PW_KK_chgmix/result.ref
diff --git a/tests/integrate/106_PW_PK_chargemixing/INPUT → tests/01_PW/047_PW_PK_chgmix/INPUT b/tests/integrate/106_PW_PK_chargemixing/INPUT → tests/01_PW/047_PW_PK_chgmix/INPUT
diff --git a/tests/integrate/102_PW_DA_davidson/KPT → tests/01_PW/047_PW_PK_chgmix/KPT b/tests/integrate/102_PW_DA_davidson/KPT → tests/01_PW/047_PW_PK_chgmix/KPT
diff --git a/...s/integrate/106_PW_PK_chargemixing/README → tests/01_PW/047_PW_PK_chgmix/README b/...s/integrate/106_PW_PK_chargemixing/README → tests/01_PW/047_PW_PK_chgmix/README
diff --git a/tests/integrate/106_PW_PK_chargemixing/STRU → tests/01_PW/047_PW_PK_chgmix/STRU b/tests/integrate/106_PW_PK_chargemixing/STRU → tests/01_PW/047_PW_PK_chgmix/STRU
diff --git a/...tegrate/106_PW_PK_chargemixing/result.ref → tests/01_PW/047_PW_PK_chgmix/result.ref b/...tegrate/106_PW_PK_chargemixing/result.ref → tests/01_PW/047_PW_PK_chgmix/result.ref
diff --git a/tests/integrate/106_PW_PL_chargemixing/INPUT → tests/01_PW/048_PW_PL_chgmix/INPUT b/tests/integrate/106_PW_PL_chargemixing/INPUT → tests/01_PW/048_PW_PL_chgmix/INPUT
diff --git a/tests/integrate/102_PW_DS_davsubspace/KPT → tests/01_PW/048_PW_PL_chgmix/KPT b/tests/integrate/102_PW_DS_davsubspace/KPT → tests/01_PW/048_PW_PL_chgmix/KPT
diff --git a/...s/integrate/106_PW_PL_chargemixing/README → tests/01_PW/048_PW_PL_chgmix/README b/...s/integrate/106_PW_PL_chargemixing/README → tests/01_PW/048_PW_PL_chgmix/README
diff --git a/tests/integrate/106_PW_PL_chargemixing/STRU → tests/01_PW/048_PW_PL_chgmix/STRU b/tests/integrate/106_PW_PL_chargemixing/STRU → tests/01_PW/048_PW_PL_chgmix/STRU
diff --git a/...tegrate/106_PW_PL_chargemixing/result.ref → tests/01_PW/048_PW_PL_chgmix/result.ref b/...tegrate/106_PW_PL_chargemixing/result.ref → tests/01_PW/048_PW_PL_chgmix/result.ref
diff --git a/tests/integrate/106_PW_PU_chargemixing/INPUT → tests/01_PW/049_PW_PU_chgmix/INPUT b/tests/integrate/106_PW_PU_chargemixing/INPUT → tests/01_PW/049_PW_PU_chgmix/INPUT
diff --git a/...s/integrate/102_PW_DS_davsubspace_sca/KPT → tests/01_PW/049_PW_PU_chgmix/KPT b/...s/integrate/102_PW_DS_davsubspace_sca/KPT → tests/01_PW/049_PW_PU_chgmix/KPT
diff --git a/...s/integrate/106_PW_PU_chargemixing/README → tests/01_PW/049_PW_PU_chgmix/README b/...s/integrate/106_PW_PU_chargemixing/README → tests/01_PW/049_PW_PU_chgmix/README
diff --git a/tests/integrate/106_PW_PU_chargemixing/STRU → tests/01_PW/049_PW_PU_chgmix/STRU b/tests/integrate/106_PW_PU_chargemixing/STRU → tests/01_PW/049_PW_PU_chgmix/STRU
diff --git a/...tegrate/106_PW_PU_chargemixing/result.ref → tests/01_PW/049_PW_PU_chgmix/result.ref b/...tegrate/106_PW_PU_chargemixing/result.ref → tests/01_PW/049_PW_PU_chgmix/result.ref
diff --git a/tests/integrate/107_PW_CHG_mismatch/INPUT → tests/01_PW/050_PW_CHG_mismatch/INPUT b/tests/integrate/107_PW_CHG_mismatch/INPUT → tests/01_PW/050_PW_CHG_mismatch/INPUT
diff --git a/tests/integrate/102_PW_PINT_RKS/KPT → tests/01_PW/050_PW_CHG_mismatch/KPT b/tests/integrate/102_PW_PINT_RKS/KPT → tests/01_PW/050_PW_CHG_mismatch/KPT
diff --git a/tests/integrate/107_PW_CHG_mismatch/README → tests/01_PW/050_PW_CHG_mismatch/README b/tests/integrate/107_PW_CHG_mismatch/README → tests/01_PW/050_PW_CHG_mismatch/README
diff --git a/...egrate/107_PW_CHG_mismatch/SPIN1_CHG.cube → .../01_PW/050_PW_CHG_mismatch/SPIN1_CHG.cube b/...egrate/107_PW_CHG_mismatch/SPIN1_CHG.cube → .../01_PW/050_PW_CHG_mismatch/SPIN1_CHG.cube
diff --git a/...egrate/107_PW_CHG_mismatch/SPIN2_CHG.cube → .../01_PW/050_PW_CHG_mismatch/SPIN2_CHG.cube b/...egrate/107_PW_CHG_mismatch/SPIN2_CHG.cube → .../01_PW/050_PW_CHG_mismatch/SPIN2_CHG.cube
diff --git a/tests/integrate/107_PW_CHG_mismatch/STRU → tests/01_PW/050_PW_CHG_mismatch/STRU b/tests/integrate/107_PW_CHG_mismatch/STRU → tests/01_PW/050_PW_CHG_mismatch/STRU
diff --git a/.../integrate/107_PW_CHG_mismatch/result.ref → tests/01_PW/050_PW_CHG_mismatch/result.ref b/.../integrate/107_PW_CHG_mismatch/result.ref → tests/01_PW/050_PW_CHG_mismatch/result.ref
diff --git a/tests/integrate/107_PW_OBOD_MemSaver/INPUT → tests/01_PW/051_PW_OBOD_MemSaver/INPUT b/tests/integrate/107_PW_OBOD_MemSaver/INPUT → tests/01_PW/051_PW_OBOD_MemSaver/INPUT
diff --git a/tests/integrate/107_PW_OBOD_MemSaver/KPT → tests/01_PW/051_PW_OBOD_MemSaver/KPT b/tests/integrate/107_PW_OBOD_MemSaver/KPT → tests/01_PW/051_PW_OBOD_MemSaver/KPT
diff --git a/tests/integrate/107_PW_OBOD_MemSaver/README → tests/01_PW/051_PW_OBOD_MemSaver/README b/tests/integrate/107_PW_OBOD_MemSaver/README → tests/01_PW/051_PW_OBOD_MemSaver/README
diff --git a/...grate/107_PW_OBOD_MemSaver/SPIN1_CHG.cube → ...01_PW/051_PW_OBOD_MemSaver/SPIN1_CHG.cube b/...grate/107_PW_OBOD_MemSaver/SPIN1_CHG.cube → ...01_PW/051_PW_OBOD_MemSaver/SPIN1_CHG.cube
diff --git a/tests/integrate/107_PW_OBOD_MemSaver/STRU → tests/01_PW/051_PW_OBOD_MemSaver/STRU b/tests/integrate/107_PW_OBOD_MemSaver/STRU → tests/01_PW/051_PW_OBOD_MemSaver/STRU
diff --git a/...grate/107_PW_OBOD_MemSaver/refBANDS_1.dat → ...01_PW/051_PW_OBOD_MemSaver/refBANDS_1.dat b/...grate/107_PW_OBOD_MemSaver/refBANDS_1.dat → ...01_PW/051_PW_OBOD_MemSaver/refBANDS_1.dat
diff --git a/...integrate/107_PW_OBOD_MemSaver/result.ref → tests/01_PW/051_PW_OBOD_MemSaver/result.ref b/...integrate/107_PW_OBOD_MemSaver/result.ref → tests/01_PW/051_PW_OBOD_MemSaver/result.ref
diff --git a/tests/integrate/107_PW_OB_outputbands/INPUT → tests/01_PW/052_PW_OB/INPUT b/tests/integrate/107_PW_OB_outputbands/INPUT → tests/01_PW/052_PW_OB/INPUT
diff --git a/tests/integrate/107_PW_OB_outputbands/KPT → tests/01_PW/052_PW_OB/KPT b/tests/integrate/107_PW_OB_outputbands/KPT → tests/01_PW/052_PW_OB/KPT
diff --git a/tests/integrate/107_PW_OB_outputbands/README → tests/01_PW/052_PW_OB/README b/tests/integrate/107_PW_OB_outputbands/README → tests/01_PW/052_PW_OB/README
diff --git a/...rate/107_PW_OB_outputbands/SPIN1_CHG.cube → tests/01_PW/052_PW_OB/SPIN1_CHG.cube b/...rate/107_PW_OB_outputbands/SPIN1_CHG.cube → tests/01_PW/052_PW_OB/SPIN1_CHG.cube
diff --git a/tests/integrate/107_PW_OB_outputbands/STRU → tests/01_PW/052_PW_OB/STRU b/tests/integrate/107_PW_OB_outputbands/STRU → tests/01_PW/052_PW_OB/STRU
diff --git a/...rate/107_PW_OB_outputbands/refBANDS_1.dat → tests/01_PW/052_PW_OB/refBANDS_1.dat b/...rate/107_PW_OB_outputbands/refBANDS_1.dat → tests/01_PW/052_PW_OB/refBANDS_1.dat
diff --git a/...ntegrate/107_PW_OB_outputbands/result.ref → tests/01_PW/052_PW_OB/result.ref b/...ntegrate/107_PW_OB_outputbands/result.ref → tests/01_PW/052_PW_OB/result.ref
diff --git a/tests/integrate/107_PW_OD_outputdos/INPUT → tests/01_PW/053_PW_OD/INPUT b/tests/integrate/107_PW_OD_outputdos/INPUT → tests/01_PW/053_PW_OD/INPUT
diff --git a/tests/integrate/107_PW_OD_outputdos/KPT → tests/01_PW/053_PW_OD/KPT b/tests/integrate/107_PW_OD_outputdos/KPT → tests/01_PW/053_PW_OD/KPT
diff --git a/tests/integrate/107_PW_OD_outputdos/README → tests/01_PW/053_PW_OD/README b/tests/integrate/107_PW_OD_outputdos/README → tests/01_PW/053_PW_OD/README
diff --git a/...egrate/107_PW_OD_outputdos/SPIN1_CHG.cube → tests/01_PW/053_PW_OD/SPIN1_CHG.cube b/...egrate/107_PW_OD_outputdos/SPIN1_CHG.cube → tests/01_PW/053_PW_OD/SPIN1_CHG.cube
diff --git a/tests/integrate/107_PW_OD_outputdos/STRU → tests/01_PW/053_PW_OD/STRU b/tests/integrate/107_PW_OD_outputdos/STRU → tests/01_PW/053_PW_OD/STRU
diff --git a/.../integrate/107_PW_OD_outputdos/result.ref → tests/01_PW/053_PW_OD/result.ref b/.../integrate/107_PW_OD_outputdos/result.ref → tests/01_PW/053_PW_OD/result.ref
diff --git a/tests/integrate/107_PW_OK/INPUT → tests/01_PW/054_PW_OK/INPUT b/tests/integrate/107_PW_OK/INPUT → tests/01_PW/054_PW_OK/INPUT
diff --git a/tests/integrate/105_PW_MV_smearing/KPT → tests/01_PW/054_PW_OK/KPT b/tests/integrate/105_PW_MV_smearing/KPT → tests/01_PW/054_PW_OK/KPT
diff --git a/tests/integrate/107_PW_OK/README → tests/01_PW/054_PW_OK/README b/tests/integrate/107_PW_OK/README → tests/01_PW/054_PW_OK/README
diff --git a/tests/integrate/107_PW_OK/SPIN1_CHG.cube.ref → tests/01_PW/054_PW_OK/SPIN1_CHG.cube.ref b/tests/integrate/107_PW_OK/SPIN1_CHG.cube.ref → tests/01_PW/054_PW_OK/SPIN1_CHG.cube.ref
diff --git a/tests/integrate/107_PW_OK/SPIN1_TAU.cube.ref → tests/01_PW/054_PW_OK/SPIN1_TAU.cube.ref b/tests/integrate/107_PW_OK/SPIN1_TAU.cube.ref → tests/01_PW/054_PW_OK/SPIN1_TAU.cube.ref
diff --git a/tests/integrate/107_PW_OK/STRU → tests/01_PW/054_PW_OK/STRU b/tests/integrate/107_PW_OK/STRU → tests/01_PW/054_PW_OK/STRU
diff --git a/tests/integrate/107_PW_OK/result.ref → tests/01_PW/054_PW_OK/result.ref b/tests/integrate/107_PW_OK/result.ref → tests/01_PW/054_PW_OK/result.ref
diff --git a/tests/integrate/107_PW_outWfcPw/INPUT → tests/01_PW/055_PW_OW/INPUT b/tests/integrate/107_PW_outWfcPw/INPUT → tests/01_PW/055_PW_OW/INPUT
diff --git a/tests/integrate/102_PW_PINT_UKS/KPT → tests/01_PW/055_PW_OW/KPT b/tests/integrate/102_PW_PINT_UKS/KPT → tests/01_PW/055_PW_OW/KPT
diff --git a/tests/integrate/107_PW_outWfcPw/README → tests/01_PW/055_PW_OW/README b/tests/integrate/107_PW_outWfcPw/README → tests/01_PW/055_PW_OW/README
diff --git a/tests/integrate/107_PW_outWfcPw/STRU → tests/01_PW/055_PW_OW/STRU b/tests/integrate/107_PW_outWfcPw/STRU → tests/01_PW/055_PW_OW/STRU
diff --git a/tests/integrate/107_PW_outWfcPw/result.ref → tests/01_PW/055_PW_OW/result.ref b/tests/integrate/107_PW_outWfcPw/result.ref → tests/01_PW/055_PW_OW/result.ref
diff --git a/tests/integrate/107_PW_W90/INPUT → tests/01_PW/056_PW_W90/INPUT b/tests/integrate/107_PW_W90/INPUT → tests/01_PW/056_PW_W90/INPUT
diff --git a/tests/integrate/107_PW_W90/KPT → tests/01_PW/056_PW_W90/KPT b/tests/integrate/107_PW_W90/KPT → tests/01_PW/056_PW_W90/KPT
diff --git a/tests/integrate/107_PW_W90/SPIN1_CHG.cube → tests/01_PW/056_PW_W90/SPIN1_CHG.cube b/tests/integrate/107_PW_W90/SPIN1_CHG.cube → tests/01_PW/056_PW_W90/SPIN1_CHG.cube
diff --git a/tests/integrate/107_PW_W90/STRU → tests/01_PW/056_PW_W90/STRU b/tests/integrate/107_PW_W90/STRU → tests/01_PW/056_PW_W90/STRU
diff --git a/tests/integrate/107_PW_W90/diamond.amn → tests/01_PW/056_PW_W90/diamond.amn b/tests/integrate/107_PW_W90/diamond.amn → tests/01_PW/056_PW_W90/diamond.amn
diff --git a/tests/integrate/107_PW_W90/diamond.eig → tests/01_PW/056_PW_W90/diamond.eig b/tests/integrate/107_PW_W90/diamond.eig → tests/01_PW/056_PW_W90/diamond.eig
diff --git a/tests/integrate/107_PW_W90/diamond.mmn → tests/01_PW/056_PW_W90/diamond.mmn b/tests/integrate/107_PW_W90/diamond.mmn → tests/01_PW/056_PW_W90/diamond.mmn
diff --git a/tests/integrate/107_PW_W90/diamond.nnkp → tests/01_PW/056_PW_W90/diamond.nnkp b/tests/integrate/107_PW_W90/diamond.nnkp → tests/01_PW/056_PW_W90/diamond.nnkp
diff --git a/tests/integrate/107_PW_W90/result.ref → tests/01_PW/056_PW_W90/result.ref b/tests/integrate/107_PW_W90/result.ref → tests/01_PW/056_PW_W90/result.ref
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1,2 @@
		1. change the dft functional from readin PBE to pz LDA
		2. Fermi-Dirac smearing
-Original file line number
+Diff line change
@@ Expand Up / @@ -4,7 +4,6 @@ Al 26.98 Al.pbe-rrkj.UPF auto @@
     LATTICE_CONSTANT
 .50
     ATOMIC_POSITIONS
     Direct
@@ Expand Down @@
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		pw basis with the starting wave functions set to 'init_wfc nao' (nspin = 2, scf)
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		Test B-spline interpolation for structure factor, *nbspline 20
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		Fe Anti-ferromagnetic, nspin 2, init magnet: up + down
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		Fe Ferromagnetic, nspin 2, init magnet: up + up