]> hackdaworld.org Git - physik/posic.git/blob - run
tool to visualize the kohn-sham levels
[physik/posic.git] / run
1 if [ -z "$1" ]; then
2         exit
3 fi
4
5 [ ! -d $1 ] && mkdir $1
6 ./clean $1
7 ./sic $@
8 if [ "$?" == "0" ]; then
9         #./perms
10         if [ "$1" ] ; then
11                 # whole simulation cell
12                 #./visualize -w 640 -h 480 -d $1
13
14                 # center unit cell
15                 ./visualize -w 640 -h 480 -d $1 \
16                             -nll -0.56 -0.56 -0.56 -fur 0.56 0.56 0.56 \
17                             -b -0.5 -0.5 -0.5 0.5 0.5 0.5 \
18                             -c -0.2 -2.0 0.6 -L 0 0 -0.1 \
19                             -r 0.6 -B 0.1
20
21                 # old rasmol
22                 #rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
23                 ./ppm2avi $1
24
25                 # copy config and main prog
26                 cp -v sic.c $1/sic.c
27                 cp -v config.h $1/config.h
28         fi
29 fi