Merge pull request #975 from pxlxingliang/develop

test(integrate): add the test of output of out_wfc_pw

Author: pxlxingliang

tests/integrate/107_PW_outWfcPw/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_pw 1

tests/integrate/107_PW_outWfcPw/KPT

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

tests/integrate/107_PW_outWfcPw/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_outWfcPw/jd

@@ -0,0 +1 @@
+test the output of wfc_pw, and verify the maximum absolute coefficient

tests/integrate/107_PW_outWfcPw/result.ref

@@ -0,0 +1,9 @@
+etotref -197.1405644352783
+etotperatomref -98.5702822176
+Max_wfc_1 0.9587
+Max_wfc_2 0.4464
+Max_wfc_3 0.3321
+Max_wfc_4 0.4181
+Max_wfc_5 0.4838
+Max_wfc_6 0.4048
+totaltimeref 0.17714

tests/integrate/CASES

@@ -29,6 +29,8 @@
 106_PW_PU_chargemixing
 107_PW_OB_outputbands
 107_PW_OD_outputdos
+107_PW_outWfcR
+107_PW_outWfcPw
 108_PW_RE
 108_PW_RE_MB
 108_PW_RE_MG

tests/integrate/tools/catch_properties.sh

@@ -37,6 +37,7 @@ deepks_out_labels=`grep deepks_out_labels INPUT | awk '{print $2}' | sed s/[[:sp
 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`
+has_wfc_pw=`grep out_wfc_pw INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 out_dm=`grep out_dm INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 out_mul=`grep out_mul INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
 gamma_only=`grep gamma_only INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
@@ -135,6 +136,27 @@ if ! test -z "$has_wfc_r"  && [ $has_wfc_r -eq 1 ]; then
 	done
 fi	
 
+# echo "$has_wfc_pw" ## test out_wfc_pw > 0
+if ! test -z "$has_wfc_pw"  && [ $has_wfc_pw -eq 1 ]; then
+	if [[ ! -f OUT.autotest/WAVEFUNC1.txt ]];then
+		echo "Can't find file OUT.autotest/WAVEFUNC1.txt"
+		exit 1
+	fi
+	awk 'BEGIN {max=0;read=0;band=1}
+	{
+		if(read==0 && $2 == "Band" && $3 == band){read=1}
+		else if(read==1 && $2 == "Band" && $3 == band)
+			{printf"Max_wfc_%d %.4f\n",band,max;read =0;band+=1;max=0}
+		else if(read==1)
+			{
+				for(i=1;i<=NF;i++) 
+				{
+					if(sqrt($i*$i)>max) {max=sqrt($i*$i)}
+				}
+			} 
+	}' OUT.autotest/WAVEFUNC1.txt >> $1
+fi
+
 # echo "$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