Add integrate test 114_PW_get_pchg_sepk

AsTonyshment · AsTonyshment · commit 9f336a57a472 · 2025-05-30T16:57:08.000+08:00
diff --git a/tests/01_PW/114_PW_get_pchg_sepk/INPUT b/tests/01_PW/114_PW_get_pchg_sepk/INPUT
@@ -0,0 +1,24 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix             autotest
+calculation        scf
+
+nbands             6
+symmetry           1
+pseudo_dir         ../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc            20
+scf_thr            1e-9
+scf_nmax           100
+
+#Parameters (3.Basis)
+basis_type         pw
+
+out_pchg           4*1
+
+kpar               2
+
+if_separate_k      1
+
+pw_seed            1
diff --git a/tests/01_PW/114_PW_get_pchg_sepk/KPT b/tests/01_PW/114_PW_get_pchg_sepk/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2 0 0 0
diff --git a/tests/01_PW/114_PW_get_pchg_sepk/README b/tests/01_PW/114_PW_get_pchg_sepk/README
@@ -0,0 +1 @@
+test the output of out_pchg when if_separate_k is true
diff --git a/tests/01_PW/114_PW_get_pchg_sepk/STRU b/tests/01_PW/114_PW_get_pchg_sepk/STRU
@@ -0,0 +1,19 @@
+ATOMIC_SPECIES
+Si 14 Si_ONCV_PBE-1.0.upf upf201
+
+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/01_PW/114_PW_get_pchg_sepk/result.ref b/tests/01_PW/114_PW_get_pchg_sepk/result.ref
@@ -0,0 +1,18 @@
+etotref -211.8032873348292
+etotperatomref -105.9016436674
+BAND1_K1_SPIN1_CHG.cube 2
+BAND1_K2_SPIN1_CHG.cube 2
+BAND1_K3_SPIN1_CHG.cube 2
+BAND2_K1_SPIN1_CHG.cube 2
+BAND2_K2_SPIN1_CHG.cube 2
+BAND2_K3_SPIN1_CHG.cube 2
+BAND3_K1_SPIN1_CHG.cube 2
+BAND3_K2_SPIN1_CHG.cube 2
+BAND3_K3_SPIN1_CHG.cube 2
+BAND4_K1_SPIN1_CHG.cube 2
+BAND4_K2_SPIN1_CHG.cube 2
+BAND4_K3_SPIN1_CHG.cube 2
+pointgroupref T_d
+spacegroupref O_h
+nksibzref 3
+totaltimeref 1.23
diff --git a/tests/01_PW/CASES_CPU.txt b/tests/01_PW/CASES_CPU.txt
@@ -100,6 +100,7 @@
 111_PW_get_pchg
 112_PW_get_wf
 113_PW_get_pchg_kpar
+114_PW_get_pchg_sepk
 201_PW_UPF201_Ce_f
 202_PW_ONCV_Libxc
 203_PW_OK

-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +2 2 2 0 0 0
Original file line number	Diff line number	Diff line change
`@@ -0,0 +1 @@`
	`1`	`+test the output of out_pchg when if_separate_k is true`