mirror of https://gitlab.com/QEF/q-e.git
49 lines
1.4 KiB
Bash
Executable File
49 lines
1.4 KiB
Bash
Executable File
#!/bin/bash
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LD1=../../../bin/ld1.x
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workd=./results/
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mkdir -p $workd
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for atom in ne ar kr; do
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for xc in sla-noc sla-pz sla-gl; do
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$LD1 < $atom.$xc.in > $atom.$xc.out
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mv $atom.$xc.out $workd
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mv freq-pol.dat $workd/$atom.$xc.freq-pol.dat
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mv freq-pol-dft.dat $workd/$atom.$xc.freq-pol-dft.dat
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rm -f ld1.*
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done
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done
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cd $workd
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neref=6.98
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arref=66.1
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krref=130.7
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(
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echo " reference sla-gl sla-noc slc-pz"
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echo " tfvw full tfvw full tfvw full"
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echo -n "ne $neref "
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grep -e 'coeff' ne.* | awk '{gl=$7; getline; gl_full=$7; getline ;\
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noc=$7;getline; noc_full=$7; getline ; \
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pz=$7; getline; pz_full=$7; \
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print " ", gl," ",gl_full" ",noc," ",noc_full" ",pz," ",pz_full}'
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echo -n "ar $arref "
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grep -e 'coeff' ar.* | awk '{gl=$7; getline; gl_full=$7; getline ;\
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noc=$7;getline; noc_full=$7; getline ; \
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pz=$7; getline; pz_full=$7; \
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print " ", gl,"",gl_full" ",noc,"",noc_full " ",pz,"",pz_full}'
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echo -n "kr $krref "
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grep -e 'coeff' kr.* | awk '{gl=$7; getline; gl_full=$7; getline ;\
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noc=$7;getline; noc_full=$7; getline ; \
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pz=$7; getline; pz_full=$7; \
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print "", gl,gl_full" ",noc,noc_full " ",pz,pz_full}'
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) > compare.dat
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