update LR cases: cover spin2 and dav_subspace

maki49 · maki49 · commit 88079129c9d6 · 2024-10-20T17:48:28.000+08:00
diff --git a/tests/integrate/291_NO_KP_LR/INPUT b/tests/integrate/291_NO_KP_LR/INPUT
@@ -6,6 +6,7 @@ orbital_dir                 ../../../tests/PP_ORB
 calculation             scf
 nbands                6
 symmetry               	-1
+nspin                   2
 
 #Parameters (2.Iteration)
 ecutwfc                 20
@@ -26,12 +27,12 @@ mixing_beta             0.4
 
 lr_nstates 2 # for test/debug, you can try a smaller one like 2
 xc_kernel lda
-lr_solver dav
+lr_solver dav_subspace
 lr_thr 1e-2
 pw_diag_ndim 4
 
 esolver_type ks-lr
 
 nvirt 2
-abs_wavelen_range  100 175
+abs_wavelen_range  200 600
 
diff --git a/tests/integrate/291_NO_KP_LR/result.ref b/tests/integrate/291_NO_KP_LR/result.ref
@@ -1,2 +1 @@
-totexcitationenergyref 0.391462
-totaltimeref 
+totexcitationenergyref 0.784963
diff --git a/tests/integrate/391_NO_GO_LR/INPUT b/tests/integrate/391_NO_GO_LR/INPUT
@@ -6,6 +6,7 @@ orbital_dir                 ../../../tests/PP_ORB
 calculation             scf
 nbands                6
 symmetry               	-1
+nspin                   2
 
 #Parameters (2.Iteration)
 ecutwfc                 10
diff --git a/tests/integrate/391_NO_GO_LR/result.ref b/tests/integrate/391_NO_GO_LR/result.ref
@@ -1,2 +1 @@
-totexcitationenergyref 1.313946
-totaltimeref 
+totexcitationenergyref 2.641295
diff --git a/tests/integrate/392_NO_GO_LR_HF/INPUT b/tests/integrate/392_NO_GO_LR_HF/INPUT
@@ -6,6 +6,7 @@ orbital_dir                 ../../../tests/PP_ORB
 calculation             scf
 nbands                6
 symmetry               	-1
+nspin                   2
 
 #Parameters (2.Iteration)
 ecutwfc                10
diff --git a/tests/integrate/392_NO_GO_LR_HF/result.ref b/tests/integrate/392_NO_GO_LR_HF/result.ref
@@ -1 +1 @@
-totexcitationenergyref 1.587504
+totexcitationenergyref 3.067979
diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh
@@ -539,7 +539,7 @@ if [ $is_lr == 1 ]; then
 	lr_path=OUT.autotest/running_lr.log
 	lrns=$(get_input_key_value "lr_nstates" "INPUT")
 	lrns1=`echo "$lrns + 1" |bc`
-	grep -A$lrns1 "Excitation Energy" $lr_path | tail -$lrns | awk '{print $2}' > lr_eig.txt
+	grep -A$lrns1 "Excitation Energy" $lr_path | awk 'NR > 2 && $2 ~ /^[0-9]+\.[0-9]+$/ {print $2}' > lr_eig.txt
 	lreig_tot=`sum_file lr_eig.txt`
 	echo "totexcitationenergyref $lreig_tot" >>$1
 fi

Original file line number	Diff line number	Diff line change
`@@ -1,2 +1 @@`
`1`		`-totexcitationenergyref 0.391462`
`2`		`-totaltimeref`
	`1`	`+totexcitationenergyref 0.784963`
Original file line number	Diff line number	Diff line change
`@@ -1,2 +1 @@`
`1`		`-totexcitationenergyref 1.313946`
`2`		`-totaltimeref`
	`1`	`+totexcitationenergyref 2.641295`
Original file line number	Diff line number	Diff line change
`@@ -1 +1 @@`
`1`		`-totexcitationenergyref 1.587504`
	`1`	`+totexcitationenergyref 3.067979`