On 12/20/2014 02:52 AM, Oleg Rubel wrote:
The 'x' script looks into the structure file and determines which
version to execute:
set cmplx1=`cut -b -6 $file.struct |awk 'BEGIN{c="c"};{if ($0 == "-1 0
0") {getline; {if ($0 == " 0-1 0"){getline; {if ($0 == " 0 0-1"){c=
""}}}}}};END{print c}'`
if !($?cmplx) then
set cmplx=$cmplx1
if($cmplx == c ) set cmplx2='-c'
endif
The earlier version of w2w was executed without the 'x' script and users
had to select between complex/real version with the '-c' option, if I
recall it correctly.
All true. ‘w2w’ will still need the ‘-so’ switch though, and to be
called separately for ‘-up’ and ‘-dn’.
Note that the real/complex versions expect different vector files, so I
think it will *not* be okay to run (complex) ‘w2wc’ on a (real) vector
generated by ‘lapw1’.
Elias
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
