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

Flying-dragon-boxing · Flying-dragon-boxing · commit e5325bf53e2d · 2025-03-11T16:51:56.000+08:00
diff --git a/tests/integrate/190_PW_PBE0/INPUT b/tests/integrate/190_PW_PBE0/INPUT
@@ -2,20 +2,21 @@ INPUT_PARAMETERS
 #Parameters	(System)
 suffix                  autotest
 
-nbands			4
+nbands			2
 stru_file		STRU
 kpoint_file		KPT
 pseudo_dir	../../PP_ORB
 pw_seed         1
-calculation             scf 		
-latname			st
+calculation             scf
 #Parameters (PW)
-ecutwfc			25.0              # Rydberg
+ecutwfc			10.0              # Rydberg
 #Parameters (electronic)
 basis_type		pw 	
-scf_thr			1e-10
+scf_thr			1e-3
+smearing_method fixed
 
-cal_force			1
+cal_force			0
 cal_stress			1
 
 dft_functional          pbe0
+symmetry -1
diff --git a/tests/integrate/190_PW_PBE0/STRU b/tests/integrate/190_PW_PBE0/STRU
@@ -1,19 +1,24 @@
-#This is the atom file containing all the information
-#about the lattice structure.
-
 ATOMIC_SPECIES
-H 1.0008   H.pz-vbc.UPF
+H	1	H_ONCV_PBE-1.0.upf					#Pseudopotentials are downloaded from http://www.quantum-simulation.org/potentials/sg15_oncv/upf/
+
+NUMERICAL_ORBITAL
+orb_Si.dat
 
 LATTICE_CONSTANT
-10.0  			#Lattice constant
+1.889766
+
+LATTICE_VECTORS
+0.0	2.708337	2.708337
+2.708337	0.0	2.708337
+2.708337	2.708337	0.0
+
 
-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
+Direct
+
+H
+0
+2
+0.125	0.125	0.125	0 0 0
+0.875	0.875	0.875	0 0 0
diff --git a/tests/integrate/190_PW_PBE0/jd b/tests/integrate/190_PW_PBE0/jd
@@ -1 +1 @@
-hybrid functionals for pw basis
+hybrid functionals for pw basis. note that this calculation is not physically correct, only for testing purpose.
diff --git a/tests/integrate/190_PW_PBE0/result.ref b/tests/integrate/190_PW_PBE0/result.ref
@@ -1,5 +1,4 @@
-etotref -31.2844791029497920
-etotperatomref -15.6422395515
-totalforceref 5.095860
-totalstressref 19.658626
-totaltimeref 210.44
+etotref -30.5936375896797834
+etotperatomref -15.2968187948
+totalstressref 935.890087
+totaltimeref 12.91

Original file line number	Diff line number	Diff line change
`@@ -1 +1 @@`
`1`		`-hybrid functionals for pw basis`
	`1`	`+hybrid functionals for pw basis. note that this calculation is not physically correct, only for testing purpose.`