##################################################################
# One may source this file: ". commands".                        #
# In order to make this possible, some commands, which require   #
# interactivity, are commented out. Moreover, all commands here  #
# run in foreground, i.e. they must be finished before the next  #
# one will start. When one runs the commands "by hand" one may   #
# set some of them to background, e.g. "adpop84 &". But make     #
# sure that those runs have finished before using their outputs. #
##################################################################

mctdh84 -mnd C4H4.B2g
mctdh84 -mnd C4H4.B2u
mctdh84 -pes C4H4.B2g
mctdh84 -pes C4H4.B2u

cd C4H4.B2g
adpop84
# showsys84 -pes
adproj84 -noproj
autospec84 -q 3000 -lin -o ../fine-B2g 9. 11. ev 0
autospec84 -o ../coarse-B2g 9. 11. ev 50 2

cd ../C4H4.B2u
adpop84 Q5,Q14
plgen -G -u 1:4 auto ../C4H4.B2g/auto
autospec84 -q 3000 -lin -o ../fine-B2u 9. 11. ev 0
autospec84 -o ../coarse-B2u 9. 11. ev 50 2

cd ..
mctdh84 -mnd rlx
mctdh84 -mnd uncoup.B2g
mctdh84 -mnd uncoup.B2u

sumspec84 -o fine.pl fine-B2g.pl 1.0 fine-B2u.pl 1.0
sumspec84 -o coarse.pl coarse-B2g.pl 1.0 coarse-B2u.pl 1.0
plgen -z 0 -G fine-B2g.pl '1:($4+400)' fine-B2u.pl '1:($4+800)' fine.pl 1:4
plgen -z 0 -G coarse-B2g.pl '1:($3+150)' coarse-B2u.pl '1:($3+300)' coarse.pl 1:3

rdrlx rlx/ | tail -n 32
crosscorr84 -o no -R -f rlx/rst000 C4H4.B2g/psi
# less stickspec
plgen -z 0 -a 9.1 -x 9.45 -T  fine-B2g.pl '1:($4/3000)' stickspec 1:2 -i
plgen -z 0 -a 9.1 -x 9.45 -T  fine-B2u.pl '1:($4/3000)' stickspec 1:3 -i
plgen -z 0 -a 9.1 -x 9.45 -T  fine.pl '1:($4/3000)' stickspec 1:2 -i - 1:3 -i

plgen -G uncoup.B2g/expectation 1:4 - 1:7
plgen -G uncoup.B2u/expectation 1:5 - 1:8

plgen -G C4H4.B2g/expectation 1:6 - 1:7 - 1:8
plgen -G C4H4.B2u/expectation 1:6 - 1:7 - 1:8

plspec -G -z 0 -g5 -q 3000 -f uncoup.B2g/auto 9. 11. ev
plspec -G -z 0 -g5 -q 3000 -f uncoup.B2u/auto 9. 11. ev

plgen -G C4H4.B2g/adp 1:2 - 1:3 - 1:4 - 1:5
plgen -G C4H4.B2u/adp 1:2 - 1:3 - 1:4 - 1:5

potfit84 -mnd ad1fit.inp
potfit84 -mnd ad2fit.inp
mctdh84 -mnd C4H4.adiab1.inp
mctdh84 -mnd C4H4.adiab2.inp

autospec84 -f C4H4.adiab1/auto -o adiab1 9. 11. ev 50 2
autospec84 -f C4H4.adiab2/auto -o adiab2 9. 11. ev 50 2
sumspec84 -o adiab.pl adiab1.pl 1.0 adiab2.pl 1.0
plgen -z 0 -G adiab1.pl '1:($3+200)' adiab2.pl '1:($3+400)' adiab.pl 1:3

plgen -G -z 0 -u 1:4 -x 10.2  adiab1.pl coarse-B2g.pl
plgen -G -z 0 -u 1:4   adiab2.pl coarse-B2u.pl

# pladpop -G -c C4H4.B2u/adp_Q5_Q14

