mirror of https://gitlab.com/QEF/q-e.git
45 lines
1.2 KiB
Bash
Executable File
45 lines
1.2 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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fname=$1
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e1=`grep "total energy =" $fname | tail -1 | awk '{printf "%18.6f\n", $4}'`
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s1=`grep -A 3 "Total stress" $fname | tail -3 | tr '\n' ' ' | awk '{ printf "%-18.8f", $1+$2+$3+$4+$5+$6+$7+$8+$9 }'`
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v1u=`grep -A 2 "Eigenvalues (eV).*spin.*1" $fname | tail -1 | awk '{ for(i=1;i<=NF;i++) { v=v+$i; } print v }'`
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v1d=`grep -A 2 "Eigenvalues (eV).*spin.*2" $fname | tail -1 | awk '{ for(i=1;i<=NF;i++) { v=v+$i; } print v }'`
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t1=`grep -A 6 "Averaged Physical Quantities" $fname | tail -1 | awk '{ print $4 }'`
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mp1=`grep "Total+Makov-Payne" $fname | awk '{print $5}'`
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if test "$mp1" != ""; then
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echo mp1
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echo $mp1
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fi
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if test "$e1" != ""; then
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echo e1
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echo $e1
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fi
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if test "$s1" != ""; then
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echo s1
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echo $s1
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fi
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if test "$v1u" != ""; then
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echo v1u
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echo $v1u
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fi
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if test "$v1d" != ""; then
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echo v1d
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echo $v1d
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fi
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if test "$t1" != ""; then
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echo t1
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echo $t1
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fi
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