Test: Add an integrate test 123_PW_zero_atom

sunliang98 · sunliang98 · commit be0f278fca1e · 2024-12-11T20:45:05.000+08:00
diff --git a/tests/integrate/123_PW_zero_atom/INPUT b/tests/integrate/123_PW_zero_atom/INPUT
@@ -0,0 +1,28 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix			autotest
+calculation     	scf
+
+nbands			6
+symmetry		0
+pseudo_dir      	../../PP_ORB/
+
+#Parameters (2.Iteration)
+ecutwfc			20
+
+#Parameters (3.Basis)
+basis_type		pw
+
+#Parameters (4.Smearing)
+smearing_method		gauss
+smearing_sigma		0.0002
+
+#Parameters (5.Mixing)
+mixing_type		broyden
+mixing_beta		0.7
+cal_force		1
+test_force		1
+cal_stress		1
+test_stress		1
+
+pw_seed         1
diff --git a/tests/integrate/123_PW_zero_atom/KPT b/tests/integrate/123_PW_zero_atom/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2 0 0 0
diff --git a/tests/integrate/123_PW_zero_atom/STRU b/tests/integrate/123_PW_zero_atom/STRU
@@ -0,0 +1,23 @@
+ATOMIC_SPECIES
+Al 13 Al_ONCV_PBE-1.0.upf upf201
+Si 14 Si_ONCV_PBE-1.0.upf upf201
+
+LATTICE_CONSTANT
+10.2  // add lattice constant
+
+LATTICE_VECTORS
+0.5 0.5 0.0
+0.5 0.0 0.5
+0.0 0.5 0.5
+
+ATOMIC_POSITIONS
+Direct 
+
+Al
+0.0
+0
+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/integrate/123_PW_zero_atom/jd b/tests/integrate/123_PW_zero_atom/jd
@@ -0,0 +1 @@
+test calculation when atom number is zero.
diff --git a/tests/integrate/123_PW_zero_atom/result.ref b/tests/integrate/123_PW_zero_atom/result.ref
@@ -0,0 +1,5 @@
+etotref -211.8003327929410489
+etotperatomref -105.9001663965
+totalforceref 0.000014
+totalstressref 368.726447
+totaltimeref 0.61
diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt
@@ -98,6 +98,7 @@
 121_PW_KPAR
 121_PW_kspacing
 127_PW_15_PK_AF
+123_PW_zero_atom
 128_PW_zero_ntype
 133_PW_DJ_PK
 135_PW_15_PK

-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 calculation when atom number is zero.`