(Test) Add integration testing for DFT-1/2

Wuming-HUST · Wuming-HUST · commit af693da0fa4d · 2025-10-10T00:08:23.000+08:00
* Add integration testing 01_PW/209_PW_DFTHALF for DFT-1/2
diff --git a/tests/01_PW/209_PW_DFTHALF/INPUT b/tests/01_PW/209_PW_DFTHALF/INPUT
@@ -0,0 +1,33 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix          autotest
+calculation     scf
+ks_solver       dav
+dfthalf_type    1
+
+symmetry                1
+pseudo_dir      ../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc         50
+scf_thr                         1e-9
+scf_nmax                        100
+
+
+#Parameters (3.Basis)
+basis_type              pw
+
+#Parameters (4.Smearing)
+smearing_method         gauss
+smearing_sigma                  0.002
+
+#Parameters (5.Mixing)
+mixing_type             broyden
+mixing_beta             0.7
+
+dft_functional PBE
+
+#OUT
+out_bandgap true
+
+pw_seed 1
diff --git a/tests/01_PW/209_PW_DFTHALF/KPT b/tests/01_PW/209_PW_DFTHALF/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2 0 0 0
diff --git a/tests/01_PW/209_PW_DFTHALF/README b/tests/01_PW/209_PW_DFTHALF/README
@@ -0,0 +1 @@
+DFT-1/2 method in PW basis, soc off
diff --git a/tests/01_PW/209_PW_DFTHALF/STRU b/tests/01_PW/209_PW_DFTHALF/STRU
@@ -0,0 +1,28 @@
+ATOMIC_SPECIES
+Li  0.0 Li_ONCV_PBE-1.2.upf upf201
+F   0.0 F_ONCV_PBE-1.2.upf upf201
+
+LATTICE_CONSTANT
+1.0000000000
+
+LATTICE_VECTORS
+        0.0000000000        3.8379626543        3.8379626543
+        3.8379626543        0.0000000000        3.8379626543
+        3.8379626543        3.8379626543        0.0000000000
+
+SEP_FILES
+Li 0
+F  1 F_pbe_50.sep 0.0 2.2 20.0 1.0
+
+ATOMIC_POSITIONS
+Direct
+
+Li #label
+0.0000   #magnetism
+1 #number of atoms
+        0.0000000000        0.0000000000        0.0000000000 m 1 1 1
+
+F #label
+0.0000   #magnetism
+1 #number of atoms
+        0.5000000000        0.5000000000        0.5000000000 m 1 1 1
diff --git a/tests/01_PW/209_PW_DFTHALF/result.ref b/tests/01_PW/209_PW_DFTHALF/result.ref
@@ -0,0 +1,6 @@
+etotref -906.0447337890729
+etotperatomref -453.0223668945
+pointgroupref O_h
+spacegroupref O_h
+nksibzref 3
+totaltimeref 0.39
diff --git a/tests/01_PW/CASES_CPU.txt b/tests/01_PW/CASES_CPU.txt
@@ -108,6 +108,7 @@
 206_PW_SCAN_S2
 207_PW_skip
 208_PW_CG_float
+209_PW_DFTHALF
 801_PW_LT_sc
 802_PW_LT_fcc
 803_PW_LT_bcc
diff --git a/tests/PP_ORB/F_ONCV_PBE-1.2.upf b/tests/PP_ORB/F_ONCV_PBE-1.2.upf
diff --git a/tests/PP_ORB/F_pbe_50.sep b/tests/PP_ORB/F_pbe_50.sep
diff --git a/tests/PP_ORB/Li_ONCV_PBE-1.2.upf b/tests/PP_ORB/Li_ONCV_PBE-1.2.upf

-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +2 2 2 0 0 0