Tests: one integrate test for exx pw, only for verifying whether exx pw works

Flying-dragon-boxing · Flying-dragon-boxing · commit e7b606fe0a5a · 2025-03-11T14:53:20.000+08:00
diff --git a/tests/integrate/190_PW_PBE0/INPUT b/tests/integrate/190_PW_PBE0/INPUT
@@ -0,0 +1,21 @@
+INPUT_PARAMETERS
+#Parameters	(System)
+suffix                  autotest
+
+nbands			4
+stru_file		STRU
+kpoint_file		KPT
+pseudo_dir	../../PP_ORB
+pw_seed         1
+calculation             scf 		
+latname			st
+#Parameters (PW)
+ecutwfc			25.0              # Rydberg
+#Parameters (electronic)
+basis_type		pw 	
+scf_thr			1e-10
+
+cal_force			1
+cal_stress			1
+
+dft_functional          pbe0
diff --git a/tests/integrate/190_PW_PBE0/KPT b/tests/integrate/190_PW_PBE0/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/integrate/190_PW_PBE0/STRU b/tests/integrate/190_PW_PBE0/STRU
@@ -0,0 +1,19 @@
+#This is the atom file containing all the information
+#about the lattice structure.
+
+ATOMIC_SPECIES
+H 1.0008   H.pz-vbc.UPF
+
+LATTICE_CONSTANT
+10.0  			#Lattice constant
+
+LATTICE_PARAMETERS
+2.0
+
+ATOMIC_POSITIONS
+Cartesian   		#Cartesian(Unit is LATTICE_CONSTANT)
+H 			#Name of element	
+0.0			#Magnetic for this element.
+2			#Number of atoms
+0.00 0.00 -0.0661400 0 0 0	#x,y,z, move_x, move_y, move_z
+0.00 0.00  0.0661400 0 0 0	#x,y,z, move_x, move_y, move_z
diff --git a/tests/integrate/190_PW_PBE0/jd b/tests/integrate/190_PW_PBE0/jd
@@ -0,0 +1 @@
+hybrid functionals for pw basis
diff --git a/tests/integrate/190_PW_PBE0/result.ref b/tests/integrate/190_PW_PBE0/result.ref
@@ -0,0 +1,5 @@
+etotref -31.2844791029497920
+etotperatomref -15.6422395515
+totalforceref 5.095860
+totalstressref 19.658626
+totaltimeref 210.44

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