mirror of https://gitlab.com/QEF/q-e.git
298 lines
7.4 KiB
Bash
Executable File
298 lines
7.4 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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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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# NSCF
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ef1=`grep "the Fermi energy is" $fname | awk '{print $5}'`
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eh1=`grep "highest occupied" $fname | tail -1 | awk '{print $5}'`
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ehl1=`grep "highest occupied, lowest unoccupied" $fname | tail -1 | awk '{print $7; print $8}'`
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tf1=`grep " P = " $fname | head -1 | awk '{printf "%7.5f", $3}'`
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# PH
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diel=`grep -A 4 ' Dielectric constant in cartesian' $fname | grep -v ' Dielectric constant' | awk '{print $2; print $3; print $4 }'`
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born=`grep " E[x-z] ( " $fname | awk '{print $3; print $4; print $5}'`
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# phfreq=`grep " freq (.*THz" $fname | awk '{print $5; print $8}'`
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# in the version below, phfreq only contains phonon frequencies in cm-1, not in THz
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phfreq=`grep " freq (.*THz" $fname | awk '{print $8}'`
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# Q2R
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qdir=`grep " q= " $fname | awk '{print $2; print $3; print $4}'`
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# EPW
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q1=`grep " q(" $fname | awk '{print $6; print $7; print $8}'`
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dos1=`grep "DOS =" $fname | awk '{print $3}'`
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e2=`grep " E(" $fname | awk '{print $4}'`
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rsig=`grep "Re\[Sigma\]=" $fname | awk '{print $7}'`
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isig=`grep "Im\[Sigma\]=" $fname | awk '{print $10}'`
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rpi=`grep "Re\[Pi\]=" $fname | awk '{print $7}'`
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ipi=`grep "Im\[Pi\]=" $fname | awk '{print $10}'`
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z1=`grep " Z=" $fname | awk '{print $13}'`
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lam=`grep "lam= " $fname | awk '{print $15}'`
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lambda=`grep " lambda___(" $fname | awk '{print $4}'`
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lambda_tr=`grep " lambda_tr(" $fname | awk '{print $4}'`
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gamma=`grep " gamma___=" $fname | awk '{print $6}'`
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omega=`grep " omega=" $fname | awk '{print $9}'`
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lam_tot=`grep " lambda :" $fname | awk '{print $3}'`
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lam_tr=`grep " lambda_tr :" $fname | awk '{print $3}'`
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logavg=`grep " logavg =" $fname | awk '{print $3}'`
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l_a2f=`grep "l_a2f =" $fname | awk '{print $6}'`
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efm=`grep "at Ef=" $fname | awk '{print $8}'`
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elph=`grep "Electron-phonon coupling strength =" $fname | awk '{print $5}'`
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allDyn=`grep "Estimated Allen-Dynes Tc =" $fname | awk '{print $5}'`
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bcsgap=`grep "Estimated BCS superconducting gap =" $fname | awk '{print $6}'`
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max_eigenvalue=`grep -A 47 "Max. eigenvalue close to 1" $fname | grep 35.00 | awk '{print $2}'`
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pi=`grep "Re[Pi]=" $fname | awk '{print $4; print $7; print $10}'`
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mobvb=`grep "Mobility VB Fermi level" $fname | awk '{print $5}'`
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mobcb=`grep "Mobility CB Fermi level" $fname | awk '{print $5}'`
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density=`grep " x-axis" $fname | awk '{print $1; print $2; print $3}'`
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mobxZ=`grep " x-axis [Z]" $fname | awk '{print $1; print $2; print $3; print $4}'`
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indabs=`grep " (cm-1)" $fname | awk '{print $1; print $2; print $3; print $4}'`
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mobnewx=`sed -n -e "/ Temp / {n;n;n;n;p}" $fname | awk '{print $1; print $2; print $5}'`
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mobnewy=`sed -n -e "/ Temp / {n;n;n;n;n;p}" $fname | awk '{print $3}'`
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mobnewz=`sed -n -e "/ Temp / {n;n;n;n;n;n;p}" $fname | awk '{print $4}'`
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ratmax=`grep "Maximum Im/Re Ratio =" $fname | awk '{print $9}'`
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hall=`sed -n -e "/ Hall factor/ {n;p}" $fname | awk '{print $2}'`
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if test "$efm" != ""; then
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echo efm
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for x in $efm; do echo $x; done
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fi
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if test "$elph" != ""; then
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echo elph
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echo $elph
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fi
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if test "$allDyn" != ""; then
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echo allDyn
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echo $allDyn
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fi
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if test "$bcsgap" != ""; then
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echo bcsgap
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echo $bcsgap
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fi
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if test "$max_eigenvalue" != ""; then
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echo max_eigenvalue
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echo $max_eigenvalue
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fi
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if test "$mobvb" != ""; then
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echo mobvb
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for x in $mobvb; do echo $x; done
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fi
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if test "$mobcb" != ""; then
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echo mobcb
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for x in $mobcb; do echo $x; done
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fi
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if test "$mobnewx" != ""; then
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echo mobnewx
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for x in $mobnewx; do echo $x; done
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fi
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if test "$mobnewy" != ""; then
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echo mobnewy
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for x in $mobnewy; do echo $x; done
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fi
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if test "$mobnewz" != ""; then
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echo mobnewz
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for x in $mobnewz; do echo $x; done
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fi
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if test "$hall" != ""; then
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echo hall
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for x in $hall; do echo $x; done
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fi
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if test "$density" != ""; then
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echo density
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for x in $density; do echo $x; done
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fi
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if test "$mobxZ" != ""; then
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echo mobxZ
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for x in $mobxZ; do echo $x; done
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fi
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if test "$indabs" != ""; then
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echo indabs
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for x in $indabs; do echo $x; done
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fi
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if test "$qdir" != ""; then
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echo qdir
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for x in $qdir; do echo $x; done
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fi
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if test "$q1" != ""; then
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echo q1
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for x in $q1; do echo $x; done
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fi
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if test "$dos1" != ""; then
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echo dos1
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for x in $dos1; do echo $x; done
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fi
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if test "$e2" != ""; then
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echo e2
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for x in $e2; do echo $x; done
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fi
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if test "$rsig" != ""; then
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echo rsig
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for x in $rsig; do echo $x; done
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fi
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if test "$isig" != ""; then
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echo isig
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for x in $isig; do echo $x; done
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fi
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if test "$rpi" != ""; then
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echo rpi
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for x in $rpi; do echo $x; done
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fi
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if test "$ipi" != ""; then
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echo ipi
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for x in $ipi; do echo $x; done
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fi
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if test "$z1" != ""; then
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echo z1
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for x in $z1; do echo $x; done
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fi
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if test "$lam" != ""; then
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echo lam
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for x in $lam; do echo $x; done
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fi
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if test "$lamda" != ""; then
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echo lamda
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for x in $lamda; do echo $x; done
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fi
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if test "$lambda_tr" != ""; then
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echo lambda_tr
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for x in $lambda_tr; 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 $x; done
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fi
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if test "$omega" != ""; then
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echo omega
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for x in $omega; do echo $x; done
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fi
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if test "$lam_tot" != ""; then
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echo lam_tot
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echo $lam_tot
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fi
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if test "$lam_tr" != ""; then
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echo lam_tr
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echo $lam_tr
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fi
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if test "$logavg" != ""; then
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echo logavg
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echo $logavg
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fi
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if test "$l_a2f" != ""; then
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echo l_a2f
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echo $l_a2f
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fi
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if test "$e1" != ""; then
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echo e1
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echo $e1
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fi
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if test "$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 $p1
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fi
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if test "$ef1" != ""; then
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echo ef1
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for x in $ef1; do echo $x; done
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fi
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if test "$eh1" != ""; then
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echo eh1
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for x in $eh1; do echo $x; done
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fi
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if test "$ehl1" != ""; then
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echo ehl1
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for x in $ehl1; do echo $x; done
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fi
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if test "$tf1" != ""; then
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echo tf1
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for x in $tf1; do echo $x; done
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fi
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if test "$diel" != ""; then
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echo diel
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for x in $diel; do echo $x; done
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fi
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if test "$born" != ""; then
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echo born
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for x in $born; do echo $x; done
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fi
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if test "$phfreq" != ""; then
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echo phfreq
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for x in $phfreq; do echo $x; done
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fi
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if test "$pi" != ""; then
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echo pi
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for x in $pi; do echo $x; done
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fi
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if test "$ratmax" != ""; then
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echo ratmax
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for x in $ratmax; do echo $x; done
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fi
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