mirror of https://gitlab.com/QEF/q-e.git
60 lines
1.4 KiB
Bash
Executable File
60 lines
1.4 KiB
Bash
Executable File
# Copyright (C) 2020 Quantum ESPRESSO Foundation
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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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# SCF
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e1=`grep ! $fname | tail -1 | awk '{printf "%12.6f\n", $5}'`
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# PPACF
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efock=`grep 'Fock energy' $fname | awk '{print $4}'`
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exlda=`grep 'LDA Exchange' $fname | awk '{print $3}'`
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eclda=`grep 'LDA Correlation' $fname | awk '{print $3}'`
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exc=`grep 'Exchange + Correlation' $fname | awk '{print $4}'`
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etcl=`grep 'T_c^LDA' $fname | awk '{print $2}'`
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etnl=`grep 'T_c^nl' $fname | awk '{print $2}'`
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ekc=`grep 'Kinetic-correlation Energy' $fname | awk '{print $3}'`
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enl=`grep 'Non-local energy' $fname | awk '{print $4}'`
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if test "$e1" != ""; then
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echo e1
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echo $e1
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fi
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if test "$efock" != ""; then
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echo efock
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echo $efock
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fi
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if test "$exlda" != ""; then
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echo exlda
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echo $exlda
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fi
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if test "$eclda" != ""; then
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echo eclda
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echo $eclda
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fi
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if test "$exc" != ""; then
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echo exc
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echo $exc
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fi
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if test "$etcl" != ""; then
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echo etcl
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echo $etcl
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fi
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if test "$etnl" != ""; then
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echo etnl
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echo $etnl
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fi
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if test "$ekc" != ""; then
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echo ekc
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echo $ekc
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fi
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if test "$enl" != ""; then
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echo enl
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echo $enl
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fi
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