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quantum-espresso/test-suite/extract-epw.sh

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# Copyright (C) 2001 Quantum ESPRESSO
#
# This program is free software; you can redistribute it and/or
# modify it under the terms of the GNU General Public License
# as published by the Free Software Foundation; either version 2
# of the License. See the file `License' in the root directory
# of the present distribution.
#
# SP: This can lead to issue if you reach the OS pipe buffer
# You can increase the buffer in /proc/sys/fs/pipe-max-size
fname=$1
args=$(echo $fname | awk -F= '{print $NF}')
##echo $fname > /home/sponce/program/espresso/test-suite/tmp.txt
### echo $args >> /home/sponce/program/espresso/test-suite/tmp.txt
### if [[ "$args" == "1" ]]
## then
# SCF
e1=`grep ! $fname | tail -1 | awk '{printf "%12.6f\n", $5}'`
f1=`grep "Total force" $fname | head -1 | awk '{printf "%8.4f\n", $4}'`
p1=`grep "P= " $fname | tail -1 | awk '{print $6}'`
### fi
# NSCF
ef1=`grep "the Fermi energy is" $fname | awk '{print $5}'`
eh1=`grep "highest occupied" $fname | tail -1 | awk '{print $5}'`
ehl1=`grep "highest occupied, lowest unoccupied" $fname | tail -1 | awk '{print $7; print $8}'`
tf1=`grep " P = " $fname | head -1 | awk '{printf "%7.5f", $3}'`
# PH
diel=`grep -A 4 ' Dielectric constant in cartesian' $fname | grep -v ' Dielectric constant' | awk '{print $2; print $3; print $4 }'`
born=`grep " E[x-z] ( " $fname | awk '{print $3; print $4; print $5}'`
# phfreq=`grep " freq (.*THz" $fname | awk '{print $5; print $8}'`
# in the version below, phfreq only contains phonon frequencies in cm-1, not in THz
phfreq=`grep " freq (.*THz" $fname | awk '{print $8}'`
# Q2R
qdir=`grep " q= " $fname | awk '{print $2; print $3; print $4}'`
# MATDYN
born_diff=`grep "Norm of the difference between" $fname | awk '{print $NF}'`
# EPW
q1=`grep " q(" $fname | awk '{print $6; print $7; print $8}'`
dos1=`grep "DOS =" $fname | awk '{print $3}'`
e2=`grep " E(" $fname | awk '{print $4}'`
rsig=`grep "Re\[Sigma\]=" $fname | awk '{print $7}'`
isig=`grep "Im\[Sigma\]=" $fname | awk '{print $10}'`
rpi=`grep "Re\[Pi\]=" $fname | awk '{print $7}'`
ipi=`grep "Im\[Pi\]=" $fname | awk '{print $10}'`
z1=`grep " Z=" $fname | awk '{print $13}'`
lam=`grep "lam= " $fname | awk '{print $15}'`
lambda=`grep " lambda___(" $fname | awk '{print $4}'`
lambda_tr=`grep " lambda_tr(" $fname | awk '{print $4}'`
gamma=`grep " gamma___=" $fname | awk '{print $6}'`
omega=`grep " omega=" $fname | awk '{print $9}'`
lam_tot=`grep " lambda :" $fname | awk '{print $3}'`
lam_tr=`grep " lambda_tr :" $fname | awk '{print $3}'`
logavg=`grep " logavg =" $fname | awk '{print $3}'`
l_a2f=`grep "l_a2f =" $fname | awk '{print $6}'`
efm=`grep "at Ef=" $fname | awk '{print $8}'`
elph=`grep "Electron-phonon coupling strength =" $fname | awk '{print $5}'`
allDyn=`grep "Estimated Allen-Dynes Tc =" $fname | awk '{print $5}'`
bcsgap=`grep "Estimated BCS superconducting gap =" $fname | awk '{print $6}'`
max_eigenvalue=`grep -A 47 "Max. eigenvalue close to 1" $fname | grep 35.00 | awk '{print $2}'`
pi=`grep "Re[Pi]=" $fname | awk '{print $4; print $7; print $10}'`
mobvb=`grep "Mobility VB Fermi level" $fname | awk '{print $5}'`
mobcb=`grep "Mobility CB Fermi level" $fname | awk '{print $5}'`
density=`grep " x-axis" $fname | awk '{print $1; print $2; print $3}'`
mobxZ=`grep " x-axis [Z]" $fname | awk '{print $1; print $2; print $3; print $4}'`
indabs=`grep " (cm-1)" $fname | awk '{print $1; print $2; print $3; print $4}'`
mobnewx=`sed -n -e "/ Temp / {n;n;n;n;p}" $fname | awk '{print $1; print $2; print $5}'`
mobnewy=`sed -n -e "/ Temp / {n;n;n;n;n;p}" $fname | awk '{print $3}'`
mobnewz=`sed -n -e "/ Temp / {n;n;n;n;n;n;p}" $fname | awk '{print $4}'`
ratmax=`grep "Maximum Im/Re Ratio =" $fname | awk '{print $9}'`
hall=`sed -n -e "/ Hall factor/ {n;p}" $fname | awk '{print $2}'`
eplrn=`grep 'Formation Energy (eV):' $fname | awk '{print $4}'`
specfun=`grep "A(k,w) = " $fname | awk '{print $10}'`
temperature=`grep Temperature $fname | awk '{print substr($2, 1, length($2)-1)}'`
# NSCF2SUPERCOND
outband=`grep -A 1000 'Program BANDS' $fname | grep -E -m2 '^\s*-?[0-9]+\.[0-9]+E[+-][0-9]+\s+-?[0-9]+\.[0-9]+E[+-][0-9]+\s+-?[0-9]+\.[0-9]+E[+-][0-9]+\s+-?[0-9]+\.[0-9]+E[+-][0-9]+\s*$' | awk '{print $1; print $2; print $3; print $4}'`
if test "$efm" != ""; then
echo efm
for x in $efm; do echo $x; done
fi
if test "$elph" != ""; then
echo elph
echo $elph
fi
if test "$allDyn" != ""; then
echo allDyn
echo $allDyn
fi
if test "$bcsgap" != ""; then
echo bcsgap
echo $bcsgap
fi
if test "$max_eigenvalue" != ""; then
echo max_eigenvalue
echo $max_eigenvalue
fi
if test "$mobvb" != ""; then
echo mobvb
for x in $mobvb; do echo $x; done
fi
if test "$mobcb" != ""; then
echo mobcb
for x in $mobcb; do echo $x; done
fi
if test "$mobnewx" != ""; then
echo mobnewx
for x in $mobnewx; do echo $x; done
fi
if test "$mobnewy" != ""; then
echo mobnewy
for x in $mobnewy; do echo $x; done
fi
if test "$mobnewz" != ""; then
echo mobnewz
for x in $mobnewz; do echo $x; done
fi
if test "$hall" != ""; then
echo hall
for x in $hall; do echo $x; done
fi
if test "$density" != ""; then
echo density
for x in $density; do echo $x; done
fi
if test "$mobxZ" != ""; then
echo mobxZ
for x in $mobxZ; do echo $x; done
fi
if test "$indabs" != ""; then
echo indabs
for x in $indabs; do echo $x; done
fi
if test "$qdir" != ""; then
echo qdir
for x in $qdir; do echo $x; done
fi
if test "$q1" != ""; then
echo q1
for x in $q1; do echo $x; done
fi
if test "$dos1" != ""; then
echo dos1
for x in $dos1; do echo $x; done
fi
if test "$e2" != ""; then
echo e2
for x in $e2; do echo $x; done
fi
if test "$rsig" != ""; then
echo rsig
for x in $rsig; do echo $x; done
fi
if test "$isig" != ""; then
echo isig
for x in $isig; do echo $x; done
fi
if test "$rpi" != ""; then
echo rpi
for x in $rpi; do echo $x; done
fi
if test "$ipi" != ""; then
echo ipi
for x in $ipi; do echo $x; done
fi
if test "$z1" != ""; then
echo z1
for x in $z1; do echo $x; done
fi
if test "$lam" != ""; then
echo lam
for x in $lam; do echo $x; done
fi
if test "$lamda" != ""; then
echo lamda
for x in $lamda; do echo $x; done
fi
if test "$lambda_tr" != ""; then
echo lambda_tr
for x in $lambda_tr; do echo $x; done
fi
if test "$gamma" != ""; then
echo gamma
for x in $gamma; do echo $x; done
fi
if test "$omega" != ""; then
echo omega
for x in $omega; do echo $x; done
fi
if test "$lam_tot" != ""; then
echo lam_tot
echo $lam_tot
fi
if test "$lam_tr" != ""; then
echo lam_tr
echo $lam_tr
fi
if test "$logavg" != ""; then
echo logavg
echo $logavg
fi
if test "$l_a2f" != ""; then
echo l_a2f
echo $l_a2f
fi
if test "$e1" != ""; then
echo e1
echo $e1
fi
if test "$f1" != ""; then
echo f1
echo $f1
fi
if test "$p1" != ""; then
echo p1
echo $p1
fi
if test "$ef1" != ""; then
echo ef1
for x in $ef1; do echo $x; done
fi
if test "$eh1" != ""; then
echo eh1
for x in $eh1; do echo $x; done
fi
if test "$ehl1" != ""; then
echo ehl1
for x in $ehl1; do echo $x; done
fi
if test "$tf1" != ""; then
echo tf1
for x in $tf1; do echo $x; done
fi
if test "$diel" != ""; then
echo diel
for x in $diel; do echo $x; done
fi
if test "$born" != ""; then
echo born
for x in $born; do echo $x; done
fi
if test "$phfreq" != ""; then
echo phfreq
for x in $phfreq; do echo $x; done
fi
if test "$pi" != ""; then
echo pi
for x in $pi; do echo $x; done
fi
if test "$ratmax" != ""; then
echo ratmax
for x in $ratmax; do echo $x; done
fi
if test "$eplrn" != ""; then
echo eplrn
for x in $eplrn; do echo $x; done
fi
if test "$specfun" != ""; then
echo specfun
for x in $specfun; do echo $x; done
fi
if test "$temperature" != ""; then
echo temperature
for x in $temperature; do echo $x; done
fi
if test "$outband" != ""; then
echo outband
for x in $outband; do echo $x; done
fi
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