mirror of https://gitlab.com/QEF/q-e.git
150 lines
3.6 KiB
Bash
Executable File
150 lines
3.6 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 $NF}')
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scf=$(echo $fname | awk '/pw/{print 1}' )
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turbolancz=$(echo $fname | awk '/tddfpt.in/{print 1}' )
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eels=$(echo $fname | awk '/eels.in/{print 1}' )
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magnons=$(echo $fname | awk '/magnons.in/{print 1}' )
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turbospec=$(echo $fname | awk '/pp.in/{print 1}' )
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turbospeceels=$(echo $fname | awk '/pp_eels.in/{print 1}' )
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turbospecmagnons=$(echo $fname | awk '/pp_magnons.in/{print 1}' )
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# SCF
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if [ "$scf" = "1" ]; 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" ]; 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" ]; then
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nblanczos=`grep "Number of Lanczos iterations" $fname | awk '{print $6}'`
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fi
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# turbo_magnons.x
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if [ "$magnons" = "1" ]; 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" ]; then
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rechi=`grep "chi_1_1=" $fname | awk '{print $3}'`
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imchi=`grep "chi_1_1=" $fname | awk '{print $4}'`
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fi
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if [ "$turbospeceels" = "1" ]; then
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freq=`tail -n +2 $fname | awk '{print $1}'`
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reepsm1=`tail -n +2 $fname | awk '{print $2}'`
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imepsm1=`tail -n +2 $fname | awk '{print $3}'`
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reeps=`tail -n +2 $fname | awk '{print $4}'`
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imeps=`tail -n +2 $fname | awk '{print $5}'`
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fi
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if [ "$turbospecmagnons" = "1" ]; then
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imchi=`grep "chi_2_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 $x; done
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fi
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if test "$rechi" != ""; then
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echo rechi
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for x in $rechi; do echo $x; done
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fi
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if test "$imchi" != ""; then
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echo imchi
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for x in $imchi; do echo $x; done
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fi
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if test "$freq" != ""; then
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echo freq
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for x in $freq; do echo $x; done
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fi
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if test "$reepsm1" != ""; then
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echo reepsm1
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for x in $reepsm1; do echo $x; done
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fi
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if test "$imepsm1" != ""; then
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echo imepsm1
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for x in $imepsm1; do echo $x; done
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fi
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if test "$reeps" != ""; then
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echo reeps
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for x in $reeps; do echo $x; done
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fi
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if test "$imeps" != ""; then
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echo imeps
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for x in $imeps; 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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