51 lines
1.5 KiB
Tcsh
Executable File
51 lines
1.5 KiB
Tcsh
Executable File
#!/bin/csh
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set strout="str_hint.out"
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if ( ! -e $strout ) then
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set strout="str.out"
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endif
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if (! -e $strout ) then
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echo str.out or str_hint.out does not exist
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echo NOTE: $0 needs to be run within the subdirectory containing a structure.
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exit 1
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endif
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set wrapfilename="flapw.wrap"
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set wrapfile="$wrapfilename"
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if (! -e $wrapfile) then
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set wrapfile="../$wrapfilename"
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if (! -e $wrapfile) then
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set wrapfile="../../$wrapfilename"
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if (! -e $wrapfile) then
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set wrapfile="../../../$wrapfilename"
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if (! -e $wrapfile) then
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echo You need a $wrapfilename file in $PWD , $PWD/.. , $PWD/../.. or $PWD/../../..
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echo NOTE: $0 needs to be run within the numbered subdirectory.
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exit 1
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endif
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endif
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endif
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endif
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( echo 1.0 ; cat $strout | cellcvrt -f | head -3 ) >! flapwcell.tmp
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( echo internal ; cat $strout | cellcvrt -f | tail -n +7 | awk '{print " " $4,$1,$2,$3;}' ) >! flapwatom.tmp
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set nbkp=`getvalue '[kK][pP][pP][rR][aA]' < $wrapfile`
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set spa=`getvalue '[sS][pP][aA]' < $wrapfile`
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set nbat=`cellcvrt -pn < $strout`
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( echo $nbkp $nbat | awk '{print $1/$2}'; cat $strout | cellcvrt -f | head -3 ) | kmesh -q -r >& flapwkpoint.tmp
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awk '{if ($1=="INSERTCELL") {system("cat flapwcell.tmp");} \
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else if ($1=="INSERTATOMS") {system("cat flapwatom.tmp");} \
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else if (tolower($1)=="kppra") {system("cat flapwkpoint.tmp");} \
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else if (tolower($1)=="spa") {print "number of states:" '$nbat'*'$spa';} \
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else {print $0;} \
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}' $wrapfile >! flapw.in
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rm flapwcell.tmp flapwatom.tmp flapwkpoint.tmp
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