Bash scripts: Difference between revisions
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===parse_qps.sh (parse QP energies)=== | ===parse_qps.sh (parse QP energies)=== | ||
#!/bin/bash | #! /bin/bash | ||
# | # | ||
# parse QP energies from output files calculated with BndsRnXp bands | # parse QP energies from output files calculated with BndsRnXp bands | ||
| Line 64: | Line 64: | ||
= Silicon Tutorial = | = Silicon Tutorial = | ||
=== parse_gap.sh ( | === parse_gap.sh (to parse the gap corrections) === | ||
#!/bin/bash | #!/bin/bash | ||
Latest revision as of 07:40, 7 April 2021
Hexagonal-BN tutorial
generate_inputs_1.sh (GW ecut_X and nbnd_X convergence input fles)
#!/bin/bash
#
# NGsBlkXp and BndsRnXp convergence input files
#
bands='10 20 30 40'
blocks='1 2 3 4 5'
#
for i in ${bands} ; do
for j in ${blocks}; do
sed -e "s/1 | 10/1 | $i/g" gw_ppa.in > tmp$i
sed -e "s/NGsBlkXp= 1/ NGsBlkXp= $j/g" tmp$i > gw_ppa_$i'b_'$j'Ry.in'
rm tmp*
done
done
parse_qps.sh (parse QP energies)
#! /bin/bash
#
# parse QP energies from output files calculated with BndsRnXp bands
# and put them in files ordered by NGsBlkXp
#
label=10b
fileout=10b.dat
#
file_list=`ls o-${label}_* `
#
echo "# ecut NumG QP1 QP2" > $fileout
for file in $file_list; do
#
ecut=` grep "NGsBlkXp" $file | awk '{print $4}' `
numG=` grep "used" $file |awk '{print $5}'`
qp1=` cat $file | grep "^ *7 *8" | awk '{print $3+$4}' `
qp2=` cat $file | grep "^ *7 *9" | awk '{print $3+$4}' `
#
echo $ecut $numG $qp1 $qp2 >> $fileout
done
generate_inputs_2.sh (GW Gbnd convergence input files)
#!/bin/bash
#
# Gbnd convergence input files
#
bands='10 20 30 40 50 60 70 80'
for i in ${bands}
do
sed -e "s/1 | 40/1 | $i/g" gw_ppa_30b_3Ry.in > gw_ppa_Gbnd$i'.in'
done
generate_inputs_3.sh (Real axis convergence input files)
#!/bin/bash
bands='10 50 100 150 200 250'
for i in ${bands}
do
sed -e "s/ETStpsXd= 100/ETStpsXd=$i/g" gw_ff.in > gw_ff$i'.in'
done
Silicon Tutorial
parse_gap.sh (to parse the gap corrections)
#!/bin/bash
if [ ! -f GAMMA/References/$1 ]
then
echo "File not found"
exit
fi
rm -f $2
kpts='GAMMA 2x2x2 4x4x4 6x6x6 8x8x8'
NK=(1 8 64 216 512)
j=0
for i in ${kpts}
do
VBMo=`grep " 1.000" $i/References/$1 | grep " 4.0000" | grep " 0.000" | awk '{print $3}'`
VBM=`grep " 1.000" $i/References/$1 | grep " 4.0000" | grep " 0.000" | awk '{print $4}'`
CBMo=`grep " 2.576" $i/References/$1 | grep " 5.000" | awk '{print $3}'`
CBM=`grep " 2.576" $i/References/$1 | grep " 5.000" | awk '{print $4}'`
case "$1" in
*-01HF*)
echo ${NK[$j]} $VBMo $VBM $CBMo $CBM | awk '{print $1 " " $5-$3 }' >> "$2"
;;
*-Cohsex*)
echo ${NK[$j]} $VBMo $VBM $CBMo $CBM | awk '{print $1 " " $4+$5 }' >> "$2"
;;
esac
j=`expr $j + 1`
done
Hydrogen chain tutorial
launch_xcrysden.sh
#! /bin/sh # if [ $# != 1 ] ; then echo $0 "o- file" exit 0 fi twoD=`echo $1 |grep '2d'` threeD=`echo $1 |grep '3d'` if test -n "$twoD" ; then cp $1 file.xsf xcrysden -s ../Xcrysden_scripts2D.xcrysden rm -f file.xsf fi if test -n "$threeD" ; then cp $1 file.xsf xcrysden -s ../Xcrysden_scripts/3D.xcrysden rm -f file.xsf fi