deepks : update test case. include orbital precalc

wenfei-li · wenfei-li · commit 3b13ffdad087 · 2022-03-16T15:44:18.000+08:00
diff --git a/source/input_conv.cpp b/source/input_conv.cpp
@@ -467,6 +467,7 @@ void Input_Conv::Convert(void)
 	GlobalV::deepks_scf = INPUT.deepks_scf;
 	GlobalV::deepks_bandgap = INPUT.deepks_bandgap; //QO added for bandgap label 2021-12-15
 	GlobalV::deepks_out_unittest = INPUT.deepks_out_unittest;
+	GlobalV::deepks_out_labels = INPUT.deepks_out_labels;
 	if(GlobalV::deepks_out_unittest)
 	{
 		GlobalV::deepks_out_labels = 1;
diff --git a/tests/deepks/603_NO_deepks_H2O_bandgap/get_oprec.py b/tests/deepks/603_NO_deepks_H2O_bandgap/get_oprec.py
@@ -0,0 +1,3 @@
+import numpy
+a=numpy.load('orbital_precalc.npy')
+print(numpy.sum(a))
diff --git a/tests/deepks/603_NO_deepks_H2O_bandgap/result.ref b/tests/deepks/603_NO_deepks_H2O_bandgap/result.ref
@@ -1,5 +1,6 @@
 etotref -466.8229163521589
 etotperatomref -155.6076387841
-totaltimeref 33.320
+totaltimeref 33.362
 totaldes 4.393411
-odelta 0.051895338710601924
+odelta 0.05189533871060281
+oprec 0.37365483742340494
diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh
@@ -122,5 +122,7 @@ fi
 if ! test -z "$deepks_bandgap" && [ $deepks_bandgap -eq 1 ]; then
 	odelta=`python get_odelta.py`
 	echo "odelta $odelta" >>$1
+	oprec=`python get_oprec.py`
+	echo "oprec $oprec" >> $1
 fi
 

Original file line number	Diff line number	Diff line change
`@@ -467,6 +467,7 @@ void Input_Conv::Convert(void)`
`467`	`467`	`GlobalV::deepks_scf = INPUT.deepks_scf;`
`468`	`468`	`GlobalV::deepks_bandgap = INPUT.deepks_bandgap; //QO added for bandgap label 2021-12-15`
`469`	`469`	`GlobalV::deepks_out_unittest = INPUT.deepks_out_unittest;`
	`470`	`+ GlobalV::deepks_out_labels = INPUT.deepks_out_labels;`
`470`	`471`	`if(GlobalV::deepks_out_unittest)`
`471`	`472`	`{`
`472`	`473`	`GlobalV::deepks_out_labels = 1;`
Original file line number	Diff line number	Diff line change
`@@ -0,0 +1,3 @@`
	`1`	`+import numpy`
	`2`	`+a=numpy.load('orbital_precalc.npy')`
	`3`	`+print(numpy.sum(a))`