mirror of https://gitlab.com/QEF/q-e.git
68 lines
1.5 KiB
Bash
Executable File
68 lines
1.5 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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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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# HP
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u=`grep "Hubbard U (eV)" -A 1 $fname | tail -n 1 | awk '{print $8}'`
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v1=`grep "Hubbard V (eV)" -A 2 $fname | tail -n 1 | awk '{print $6}'`
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v2=`grep "Hubbard V (eV)" -A 3 $fname | tail -n 1 | awk '{print $6}'`
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if test "$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 $p1
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fi
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if test "$u" != ""; then
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echo u
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echo $u
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fi
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if test "$v1" != ""; then
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echo v1
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echo $v1
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fi
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if test "$v2" != ""; then
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echo v2
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echo $v2
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fi
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