mirror of https://gitlab.com/QEF/q-e.git
122 lines
2.7 KiB
Bash
Executable File
122 lines
2.7 KiB
Bash
Executable File
# Copyright (C) 2001 Quantum ESPRESSO
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#
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# This program is free software; you can redistribute it and/or
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# modify it under the terms of the GNU General Public License
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# as published by the Free Software Foundation; either version 2
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# of the License. See the file `License' in the root directory
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# of the present distribution.
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#
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# SP: This can lead to issue if you reach the OS pipe buffer
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# You can increase the buffer in /proc/sys/fs/pipe-max-size
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fname=$1
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args=$(echo $fname | awk -F= '{print $NF}')
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##echo $fname > /home/sponce/program/espresso/test-suite/tmp.txt
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### echo $args >> /home/sponce/program/espresso/test-suite/tmp.txt
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### if [[ "$args" == "1" ]]
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## then
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# SCF'
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e1=`grep ^! $fname | tail -1 | awk '{printf "%12.6f\n", $5}'`
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n1=`grep 'convergence has' $fname | tail -1 | awk '{print $6}'`
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f1=`grep "Total force" $fname | head -1 | awk '{printf "%8.4f\n", $4}'`
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p1=`grep "P= " $fname | tail -1 | awk '{print $6}'`
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### fi
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## PP WANNIER
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nkp1=`grep " 1 8 " $fname | tail -1 | awk '{print $3}'`
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nkp2=`grep " 1 8 " $fname | tail -1 | awk '{print $4}'`
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nkp3=`grep " 1 8 " $fname | tail -1 | awk '{print $5}'`
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## PW2WANN
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eig1=`head -1 $fname | awk '{print $3}'`
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## WANNIER
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omega=`grep "Omega Total" $fname | awk '{print $7}'`
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## WANN2KCW
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sh=`grep "orb 1" $fname | awk '{print $4}'`
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##KCW screen
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rpi=`grep "iwann = 1" $fname | awk '{print $6}'`
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upi=`grep "iwann = 1" $fname | awk '{print $9}'`
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##KCW hamilt
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homo_ks=`grep "KS highest occupied level (ev):" $fname | tail -1 | awk '{print $6}'`
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homo_kc=`grep "KI\[2nd\] highest occupied level (ev):" $fname | tail -1 | awk '{print $6}'`
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gap_ks=`grep "KS highest occupied, lowest unoccupied level (ev):" $fname | tail -1 | awk '{print $9-$8}'`
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gap_kc=`grep "KI\[2nd\] highest occupied, lowest unoccupied level (ev):" $fname | tail -1 | awk '{print $9-$8}'`
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if test "$e1" != ""; then
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echo e1
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echo $e1
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fi
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if test "$n1" != ""; then
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echo n1
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echo $n1
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fi
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if test "$f1" != ""; then
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echo f1
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echo $f1
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fi
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if test "$p1" != ""; then
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echo p1
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echo $p1
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fi
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if test "$nkp1" != ""; then
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echo nkp1
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echo $nkp1
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fi
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if test "$nkp2" != ""; then
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echo nkp2
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echo $nkp2
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fi
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if test "$nkp3" != ""; then
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echo nkp3
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echo $nkp3
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fi
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if test "$eig1" != ""; then
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echo eig1
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echo $eig1
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fi
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if test "$omega" != ""; then
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echo omega
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echo $omega
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fi
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if test "$sh" != ""; then
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echo sh
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echo $sh
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fi
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if test "$rpi" != ""; then
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echo rpi
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echo $rpi
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fi
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if test "$upi" != ""; then
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echo upi
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echo $upi
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fi
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if test "$homo_ks" != ""; then
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echo homo_ks
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echo $homo_ks
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fi
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if test "$homo_kc" != ""; then
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echo homo_kc
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echo $homo_kc
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fi
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if test "$gap_ks" != ""; then
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echo gap_ks
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echo $gap_ks
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fi
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if test "$gap_kc" != ""; then
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echo gap_kc
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echo $gap_kc
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fi
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