Merge pull request #899 from pxlxingliang/develop

pxlxingliang · web-flow · commit 07dff71064fe · 2022-05-07T15:18:24.000+08:00
test(integrate): add the test of kpar
diff --git a/tests/integrate/190_PW_KPAR/INPUT b/tests/integrate/190_PW_KPAR/INPUT
@@ -0,0 +1,22 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix			autotest
+calculation     scf
+ntype			1
+nbands			6
+symmetry		1
+pseudo_dir      ../tools/PP_ORB/
+
+#Parameters (2.Iteration)
+ecutwfc			20
+scf_thr				1e-8
+scf_nmax			100
+
+#Parameters (3.Basis)
+basis_type		pw
+
+#Parameters (4.Smearing)
+smearing_method		gauss
+smearing_sigma			0.002
+
+kpar 2
diff --git a/tests/integrate/190_PW_KPAR/KPT b/tests/integrate/190_PW_KPAR/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2 0 0 0
diff --git a/tests/integrate/190_PW_KPAR/STRU b/tests/integrate/190_PW_KPAR/STRU
@@ -0,0 +1,19 @@
+ATOMIC_SPECIES
+Si 14 Si.pz-vbc.UPF
+
+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 
+
+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/190_PW_KPAR/jd b/tests/integrate/190_PW_KPAR/jd
@@ -0,0 +1 @@
+test parallel method kpar. Must be run by MPI with at least 2 cores, otherwise please ignore this test.
diff --git a/tests/integrate/190_PW_KPAR/result.ref b/tests/integrate/190_PW_KPAR/result.ref
@@ -0,0 +1,3 @@
+etotref -212.9934339711016662
+etotperatomref -106.4967169856
+totaltimeref 0.28742
diff --git a/tests/integrate/CASES b/tests/integrate/CASES
@@ -59,6 +59,7 @@
 150_PW_15_CR_VDW3
 170_PW_MD_1O
 170_PW_MD_2O
+190_PW_KPAR
 
 201_NO_15_f_pseudopots
 201_NO_15_pseudopots

-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 parallel method kpar. Must be run by MPI with at least 2 cores, otherwise please ignore this test.`
Original file line number	Diff line number	Diff line change
`@@ -0,0 +1,3 @@`
	`1`	`+etotref -212.9934339711016662`
	`2`	`+etotperatomref -106.4967169856`
	`3`	`+totaltimeref 0.28742`