<test> 801_PW_LT_sc simple cubic lattice for pw base

hongriTianqi · hongriTianqi · commit ca45189c0728 · 2021-11-23T17:20:11.000+08:00
&lt;range&gt; integrates
diff --git a/tests/integrate/801_PW_LT_sc/INPUT b/tests/integrate/801_PW_LT_sc/INPUT
@@ -0,0 +1,18 @@
+INPUT_PARAMETERS
+#Parameters	(System)
+suffix                  autotest
+ntype			1
+nbands			4
+atom_file		STRU
+kpoint_file		KPT
+pseudo_dir		../tools/PP_ORB/
+calculation             scf 		
+latname			sc
+#Parameters (PW)
+ecutwfc			25.0              # Rydberg
+#Parameters (electronic)
+basis_type		pw 	
+dr2			1e-10
+
+force                   1
+stress                  1
diff --git a/tests/integrate/801_PW_LT_sc/KPT b/tests/integrate/801_PW_LT_sc/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/integrate/801_PW_LT_sc/STRU b/tests/integrate/801_PW_LT_sc/STRU
@@ -0,0 +1,16 @@
+#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
+
+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/801_PW_LT_sc/jd b/tests/integrate/801_PW_LT_sc/jd
@@ -0,0 +1 @@
+sc (simple cubic) for pw base
diff --git a/tests/integrate/801_PW_LT_sc/result.ref b/tests/integrate/801_PW_LT_sc/result.ref
@@ -0,0 +1,5 @@
+etotref -30.3983392986650216
+etotperatomref -15.1991696493
+totalforceref 6.695464
+totalstressref 32.286157
+totaltimeref +0.36
diff --git a/tests/integrate/CASES b/tests/integrate/CASES
@@ -78,3 +78,4 @@
 601_NO_TDDFT_N2_occ
 #701_LJ_Ar
 
+801_PW_LT_sc

-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +1 1 1 0 0 0
Original file line number	Diff line number	Diff line change
`@@ -78,3 +78,4 @@`
`78`	`78`	`601_NO_TDDFT_N2_occ`
`79`	`79`	`#701_LJ_Ar`
`80`	`80`
	`81`	`+801_PW_LT_sc`