Merge pull request #968 from pxlxingliang/develop

test(integrate): add the test of out_wfc_r

Author: dyzheng

tests/integrate/107_PW_outWfcR/INPUT

@@ -0,0 +1,19 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix			autotest
+calculation     scf
+ntype			1
+nbands			6
+symmetry		1
+pseudo_dir      ../tools/PP_ORB/
+pseudo_type     upf201
+
+#Parameters (2.Iteration)
+ecutwfc			20
+scf_thr				1e-9
+scf_nmax			100
+
+#Parameters (3.Basis)
+basis_type		pw
+
+out_wfc_r 1

tests/integrate/107_PW_outWfcR/KPT

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0

tests/integrate/107_PW_outWfcR/STRU

@@ -0,0 +1,19 @@
+ATOMIC_SPECIES
+Si 14 Si_ONCV_PBE-1.0.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

tests/integrate/107_PW_outWfcR/jd

@@ -0,0 +1 @@
+test the output of wfc_r, and compare the variance

tests/integrate/107_PW_outWfcR/result.ref

@@ -0,0 +1,9 @@
+etotref -197.1405644352783
+etotperatomref -98.5702822176
+variance_wfc_r_0_0 0.31340
+variance_wfc_r_0_1 2.68637
+variance_wfc_r_0_2 1.89907
+variance_wfc_r_0_3 1.96089
+variance_wfc_r_0_4 1.26491
+variance_wfc_r_0_5 0.84051
+totaltimeref 0.20294

tests/integrate/CASES

@@ -29,6 +29,7 @@
 106_PW_PU_chargemixing
 107_PW_OB_outputbands
 107_PW_OD_outputdos
+107_PW_outWfcR
 108_PW_RE
 108_PW_RE_MB
 108_PW_RE_MG

tests/integrate/tools/catch_properties.sh

@@ -36,6 +36,7 @@ has_r=`grep -En '(^|[[:space:]])out_mat_r($|[[:space:]])' INPUT | awk '{print $2
 deepks_out_labels=`grep deepks_out_labels INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 deepks_bandgap=`grep deepks_bandgap INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 has_lowf=`grep out_wfc_lcao INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
+has_wfc_r=`grep out_wfc_r INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 gamma_only=`grep gamma_only INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 #echo $running_path
 base=`grep -En '(^|[[:space:]])basis_type($|[[:space:]])' INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
@@ -110,6 +111,28 @@ if ! test -z "$has_hs"  && [  $has_hs -eq 1 ]; then
 	total_s=`sum_file OUT.autotest/data-0-S`
 	echo "totalSmatrix $total_s" >>$1
 fi
+
+# echo "$has_wfc_r" ## test out_wfc_r > 0
+if ! test -z "$has_wfc_r"  && [ $has_wfc_r -eq 1 ]; then
+	if [[ ! -f OUT.autotest/running_scf.log ]];then
+		echo "Can't find file OUT.autotest/running_scf.log"
+		exit 1
+	fi
+	nband=$(grep NBANDS OUT.autotest/running_scf.log|awk '{print $3}')
+	allgrid=$(grep "fft grid for wave functions" OUT.autotest/running_scf.log|awk -F "[=,]" '{print $2*$3*$4}')
+	for((band=0;band<$nband;band++));do
+		if [[ -f "OUT.autotest/wfc_realspace/wfc_realspace_0_$band" ]];then
+			variance_wfc_r=`sed -n "13,$"p OUT.autotest/wfc_realspace/wfc_realspace_0_$band | \
+						awk -v all=$allgrid 'BEGIN {sumall=0} {for(i=1;i<=NF;i++) {sumall+=($i-1)*($i-1)}}\
+						END {printf"%.5f",(sumall/all)}'`
+			echo "variance_wfc_r_0_$band $variance_wfc_r" >>$1
+		else
+			echo "Can't find file OUT.autotest/wfc_realspace/wfc_realspace_0_$band"
+			exit 1
+		fi
+	done
+fi	
+
 # echo "$has_lowf" ## test out_wfc_lcao > 0
 if ! test -z "$has_lowf"  && [ $has_lowf -eq 1 ]; then
 	if ! test -z "$gamma_only"  && [ $gamma_only -eq 1 ]; then