mirror of https://gitlab.com/QEF/q-e.git
120 lines
2.7 KiB
Plaintext
Executable File
120 lines
2.7 KiB
Plaintext
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 $NF}')
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scf=$(echo $fname | awk '/pw/{print 1}' )
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turbolancz=$(echo $fname | awk '/tddfpt-in/{print 1}' )
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eels=$(echo $fname | awk '/eels-in/{print 1}' )
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turbospec=$(echo $fname | awk '/pp-in/{print 1}' )
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turbospeceels=$(echo $fname | awk '/pp_eels-in/{print 1}' )
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# SCF
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if (( scf == 1 ))
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then
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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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# turbo_lanczos.x
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if (( turbolancz == 1 ))
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then
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alpha=`grep "alpha" $fname | awk '{print $2}'`
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beta=`grep "beta " $fname | awk '{print $3}'`
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gamma=`grep "gamma" $fname | awk '{print $2}'`
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fi
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#turbo_eels.x
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if (( eels == 1 ))
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then
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nblanczos=`grep "Number of Lanczos iterations" $fname | awk '{print $6}'`
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fi
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# turbo_spectrum.x
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if (( turbospec == 1 ))
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then
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###average=`grep "Average =" $fname | awk '{print $3}'`
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###averageosc=`grep "Average oscillation amplitude" $fname | awk '{print $5}'`
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plotchi=`grep "chi_1_1=" $fname | awk '{print $4}'`
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####epsm1=`tail -n +2 *.plot_eps.dat | awk '{print $4}'`
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####epsm1=`tail -n +2 $fname | awk '{print $4}'`
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fi
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if (( turbospeceels == 1 ))
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then
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epsm1=`tail -n +2 $fname | awk '{print $4}'`
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fi
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if test "$nblanczos" != ""; then
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echo nblanczos
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for x in $nblanczos; do echo $x; done
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fi
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if test "$plotchi" != ""; then
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echo plotchi
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for x in $plotchi; do echo $x; done
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fi
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if test "$epsm1" != ""; then
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echo epsm1
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for x in $epsm1; do echo $x; done
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fi
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if test "$average" != ""; then
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echo average
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for x in $average; do echo $x; done
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fi
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if test "$averageosc" != ""; then
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echo averageosc
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for x in $averageosc; do echo $x; done
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fi
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if test "$alpha" != ""; then
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echo alpha
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for x in $alpha; do echo $x; done
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fi
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if test "$beta" != ""; then
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echo beta
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for x in $beta; do echo $x; done
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fi
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if test "$gamma" != ""; then
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echo gamma
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for x in $gamma; do echo $x; done
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fi
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if test "$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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