Add integrate test 113_PW_get_pchg_kpar

Author: AsTonyshment

tests/01_PW/113_PW_get_pchg_kpar/INPUT

@@ -0,0 +1,22 @@
+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
+
+pw_seed            1

tests/01_PW/113_PW_get_pchg_kpar/KPT

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2 0 0 0

tests/01_PW/113_PW_get_pchg_kpar/README

@@ -0,0 +1 @@
+test the output of out_pchg when kpar > 1

tests/01_PW/113_PW_get_pchg_kpar/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

tests/01_PW/113_PW_get_pchg_kpar/result.ref

@@ -0,0 +1,10 @@
+etotref -211.8032873347874
+etotperatomref -105.9016436674
+BAND1_SPIN1_CHG.cube 2
+BAND2_SPIN1_CHG.cube 2
+BAND3_SPIN1_CHG.cube 2
+BAND4_SPIN1_CHG.cube 2
+pointgroupref T_d
+spacegroupref O_h
+nksibzref 3
+totaltimeref 1.35

tests/01_PW/CASES_CPU.txt

@@ -99,6 +99,7 @@
 109_PW_PBE0
 111_PW_get_pchg
 112_PW_get_wf
+113_PW_get_pchg_kpar
 201_PW_UPF201_Ce_f
 202_PW_ONCV_Libxc
 203_PW_OK