mirror of https://gitlab.com/QEF/q-e.git
48 lines
1.1 KiB
Bash
Executable File
48 lines
1.1 KiB
Bash
Executable File
#!/bin/sh
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# check whether echo has the -e option
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if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
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MY_QE='../../../../bin/'
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OUTDIR='./fd_files/'
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IN_DIR='./fd_files/'
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FORCEDIR='./fd_files/'
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# scf calculation
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$MY_QE/pw.x < si.scf.in> si.scf.out
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$MY_QE/fd.x < fd.in > fd.out
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# scf calculation for displacements
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$MY_QE/pw.x < $IN_DIR/displaced.0.0.0.in > $OUTDIR/displaced.0.0.0.out
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for i in `seq 1 1 ` ; do
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for n in `seq 1 1 ` ; do
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for m in `seq 1 1 ` ; do
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$MY_QE/pw.x < $IN_DIR/displaced.$m.$i.$n.in > $OUTDIR/displaced.$m.$i.$n.out
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done
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done
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done
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grep 'force = ' $OUTDIR/displaced.0.0.0.out | grep ' atom ' > forces
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awk '{printf("% 18.12f % 18.12f % 18.12f \n",$7,$8,$9)}' < forces > $FORCEDIR/force.0.0.0
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rm forces
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for i in `seq 1 1 ` ; do
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for n in `seq 1 1 ` ; do
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for m in `seq 1 1 ` ; do
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grep 'force = ' $OUTDIR/displaced.$m.$i.$n.out | grep ' atom ' > forces
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awk '{printf("% 18.12f % 18.12f % 18.12f \n",$7,$8,$9)}' < forces > $FORCEDIR/force.$m.$i.$n
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rm forces
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done
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done
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done
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$MY_QE/fd_ifc.x < fd_ifc.in > fd_ifc.out
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