Add qekdist.sh and qemerge.sh

Author: MarioAndWario

qekdist.sh

@@ -0,0 +1,27 @@
+#!/bin/bash
+# This script will distribute kpoints list into sigma.inp and prepare the directories
+
+ProtoDir="proto"
+LIBK="libK"
+JobStart=1
+JobEnd=4
+for ((ijob=${JobStart};ijob<=${JobEnd};ijob++))
+do
+    DirName="K${ijob}"
+    if [ -d ${DirName} ]; then
+       echo "${DirName} exists! q: quit, d: delete ?"
+       read DELflag
+       if [ ${DELflag} == "d" ]; then
+          echo "Remove ${DirName}"
+          rm -rf ${DirName}
+       else
+          echo "Exit ..."
+          exit 2
+       fi
+    fi
+    cp -r ${ProtoDir} ${DirName}
+    cd ${DirName}   
+    cp ../${LIBK}/KP${ijob} ./KP.q
+    #sbatch subqe.sh
+    cd ..
+done

qemerge.sh

@@ -0,0 +1,24 @@
+#!/bin/bash
+# This script will distribute kpoints list into sigma.inp and prepare the directories
+
+ProtoDir="proto"
+LIBK="libK"
+WFNmergeDir="wfnmerge"
+JobStart=1
+JobEnd=4
+
+if [ ! -d ${WFNmergeDir} ]; then
+   mkdir ${WFNmergeDir}
+fi
+
+for ((ijob=${JobStart};ijob<=${JobEnd};ijob++))
+do
+    DirName="K${ijob}"
+    if [ ! -d ${DirName} ]; then
+       echo "${DirName} does not exist!"
+       exit
+    else
+    ln -sf ../${DirName}/WFN.h5 ./${WFNmergeDir}/WFN.${ijob}.h5
+    ln -sf ../${DirName}/vxc.h5 ./${WFNmergeDir}/vxc.${ijob}.h5
+    fi
+done