Tests: add integrated tests

deepmodeling · Dec 25, 2024 · 2a08ebf · 2a08ebf
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Showing 4 changed files with 7 additions and 4 deletions.
diff --git a/tests/integrate/101_PW_upf201_Al_pseudopots/INPUT b/tests/integrate/101_PW_upf201_Al_pseudopots/INPUT
@@ -9,6 +9,7 @@ pseudo_dir	../../PP_ORB
 
 #Parameters (2.Iteration)
 ecutwfc			30
+ecutrho                 160
 scf_thr				1e-9
 scf_nmax			100
 

diff --git a/tests/integrate/101_PW_upf201_Al_pseudopots/README b/tests/integrate/101_PW_upf201_Al_pseudopots/README
@@ -3,3 +3,5 @@ This test for:
 *upf201 pseudopotential
 *mixing_type broyden-kerker
 *mixing_beta 0.7
+*ecutwfc 30
+*ecutrho 160
diff --git a/tests/integrate/101_PW_upf201_Al_pseudopots/jd b/tests/integrate/101_PW_upf201_Al_pseudopots/jd
@@ -1 +1 @@
-test upf201 pseudopotential, symmetry=on
+test upf201 pseudopotential with ecutrho/ecutwfc > 4, symmetry=on
diff --git a/tests/integrate/101_PW_upf201_Al_pseudopots/result.ref b/tests/integrate/101_PW_upf201_Al_pseudopots/result.ref
@@ -1,6 +1,6 @@
-etotref -57.66876692615671
-etotperatomref -57.6687669262
+etotref -57.66876684738178
+etotperatomref -57.6687668474
 pointgroupref O_h
 spacegroupref O_h
 nksibzref 3
-totaltimeref 
+totaltimeref 0.29
Original file line number	Diff line number	Diff line change
		@@ -1 +1 @@
		test upf201 pseudopotential, symmetry=on
		test upf201 pseudopotential with ecutrho/ecutwfc > 4, symmetry=on