
potfit84 -mnd lsth
mctdh84 -mnd dh2-0 &
cd lsth
showpot84  # 20: x y 0 ; 20: x y 1.57
cd ../dh2-0
plenerd -G -t -E 4.4777
plenerd -G -a 5.5 -t -E 4.4777
plenerd -G -x 1.2 -E 4.4777
showd1d84 -a -G -sm -pop2 f1
showd1d84 -a -G -sm -pop2 -l f1

showd1d84 -a -G -y 1.2 f1
showd1d84 -a -G -y 0.25 -sm -pop2 f1
showd1d84 -a -G -y 0.3 f2
showd1d84 -a -G f3
plqdq 1 1
plqdq 1 2
plqdq 1 3

mkdir frv frd
flux84 -e 4.4777 eV -lo 9 -o frv 0. 1. ev rv
flux84 -e 4.4777 eV -lo 9 -o frd 0. 1. ev rd
cd frv
plflux -G
plflux -G -r
cd ../frd
plflux -G
plflux -G -r

cd ..        # move to dir 'dh2-0'
sumspec84 frv/flux 1.0 frd/flux 1.0
plgen -z 0.96 -G sumspec.pl 1:4

mkdir ../FLUX
flux84 -e 4.4777 eV -lo 9 -o frv 0.2 1.0 ev rv
cp frv/flux ../FLUX/flux000
cd ..        # move to dir 'reaction'

#--- J>0  ---
cmd1='(mctdh84 -mnd dh2-'
cmd2='&& cd dh2-'
cmd3='&& mkdir frv && flux84 -e 4.4777 eV -lo 9 -o frv'
cmd4='ev rv >/dev/null && cp frv/flux ../FLUX/flux00'
J=5
echo "$cmd1$J $cmd2$J $cmd3 0.2 1.1 $cmd4$J )&"
eval "$cmd1$J $cmd2$J $cmd3 0.2 1.1 $cmd4$J )&"

J=10; eval "$cmd1$J $cmd2$J $cmd3 0.25 1.15 $cmd4$J )&"
J=15; eval "$cmd1$J $cmd2$J $cmd3 0.3 1.2 $cmd4$J )&"
J=20; eval "$cmd1$J $cmd2$J $cmd3 0.4 1.2 $cmd4$J )&"
J=25; eval "$cmd1$J $cmd2$J $cmd3 0.5 1.3 $cmd4$J )&"
J=28; eval "$cmd1$J $cmd2$J $cmd3 0.6 1.3 $cmd4$J )&"

cd FLUX
jpl='jinpol84 -f flux -o fx -ef flux000'
eval $jpl -j1 0  -j2 5   -e1 0.2 -e2 1.0
eval $jpl -j1 5  -j2 10  -e1 0.2 -e2 1.0
eval $jpl -j1 10 -j2 15  -e1 0.2 -e2 1.0
eval $jpl -j1 15 -j2 20  -e1 0.3 -e2 1.1
eval $jpl -j1 20 -j2 25  -e1 0.4 -e2 1.1
eval $jpl -j1 25 -j2 28  -e1 0.6 -e2 1.2

plgen -G -n -x 1.0 fx00*

J=0
while [ "$J" -lt 29 ]; do nn=$((2*$J+1)); list="$list fx00$J $nn"; J=$(($J+1)); done

echo $list
sumspec84 -o fxall $list
plgen -G fxall
plgen -G fxall '1:($2*0.00651773/$1)'
plgen -t 'D+H2 total reactive cross section for initial state j=0, v=0' -X 'E-kin [eV]' -Y 'Sigma [Angstr.^2]' -n -G  fxall '1:($2*0.00651773/$1)'

