Extracts wavefunction for multiple bands using pp.x from Quantum Espresso.

allband.sh

#!/bin/bash
#------------------------------------------------------------------------------
# Shell script: allband.sh
#------------------------------------------------------------------------------
#
# Description:
# Extracts wavefunction for multiple bands using pp.x from Quantum Espresso.
#
#------------------------------------------------------------------------------
#
# What does it do:
#
# * Sequentially submits pp.x jobs waiting for one to finish 
#   before submitting the next one. 
# * Works in the home directory and then cleans it up, moving 
#   and renaming newly generated files to another directory ($newdir)
# * Requires ppx-template.in in the same directory
# * Requires job script queue_ppx in the same directory
# * Requires modified version of QE source 
#   where plot_num 22/23 return real/imag parts of the wave function
# * Range of bands to extract is set using $startband and $endband
# * k-point is set using $kpoint
#------------------------------------------------------------------------------
#
# Author: P. R. Vaidyanathan (aditya95sriram <at> gmail <dot> com)
# Date: 27th June 2017

startband=1
endband=4
newdir="task2/attempt3" # directory to put log files and output files
kpoint=1

# function to substitute all occurences of {key} in arg2 with val, 
# where key and val are taken from arg1
# arg1 must be in the format "key1:val1,key2:val2,key3:val3,..."
function replace {
  repl=$(echo "$1" | tr "," "\n")
  s="$2"
  for keyval in $repl; do
    key=$(echo $keyval | cut -f1 -d:)
    val=$(echo $keyval | cut -f2 -d:)
    s="${s//\{$key\}/$val}"
  done
  echo "$s"
}

fstr=$(<ppx-template.in)
for i in {$startband..$endband}; do
  for j in 0 1; do
    if [ $j = 1 ]; then
      reim="real"
      plot_num=22
    else
      reim="imag"
      plot_num=23
    fi
    replace "kpoint:$kpoint,kband:$i,reim:$reim,plot_num:$plot_num" "$fstr" > ppx.in
    jobid=$(qsub -N band$i-$reim queue_ppx)
    echo "processing band $i - $reim for j=$j with jobid $jobid"
    qstat $jobid | tail -n 1
    while [ "$(qstat $jobid | tail -n 1 | cut -c70)" != "C" ]; do
      true
    done
    echo "waiting..."
    sleep 1
    qstat $jobid | tail -n 1
    echo "processed band $i - $reim"
    cp ppx.in $newdir/ppx$i.$reim.in
    cp ppx.out $newdir/ppx$i.$reim.out
    cp band$i.$reim.cube $newdir
  done
done
rm band*.*.cube -v
rm band*.o* -v 
rm ppx.* -v

ppx-template.in

 &inputpp
    prefix          = 'test2a3',
    outdir          = './temp_dir',
    filplot          = 'int_plot',
    plot_num          = {plot_num},
    kpoint          = {kpoint},
    kband          = {kband},
 /
 &plot
    nfile=1,
    iflag=3,
    output_format=6, 
    e1(1)=1.0, e1(2)=0.0, e1(3)=0.0,
    e2(1)=0.0, e2(2)=1.0, e2(3)=0.0,
    e3(1)=0.0, e3(2)=0.0, e3(3)=1.0,
    x0(1)=0.0, x0(2)=0.0, x0(3)=0.0,
    nx=60, ny=60, nz=60,
    fileout="band{kband}.{reim}.cube"
 /

queue_ppx

#!/bin/bash
#PBS -N ppx-vloc
#PBS -j oe
#PBS -l walltime=2:30:00
#PBS -l nodes=1:ppn=20

module purge
module load openmpi-1.6/gcc-4.7.2
export QE=<path/to/QE>
cd $PBS_O_WORKDIR

mpirun -np 4 $QE/bin/pp.x < ppx.in > ppx.out