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