#
#################################################################### test11.job
# C-shell script for symgen
echo "test11 - test symgen"
#
set ver = s # version
#
# $pdc/comp.job $ver >& $TMPPRG/comp$ver.out || exit 1
#
date
time
#
setenv wrkdir tst$$
#
source $pdc/SetUp.com
#
#
cat >DoOneNo.com <<eox
#
$pde/ver$ver/adt.exe <<eoi
 PtGrp  '\$1'   # point group to use
 DoSym  'no'  # compute the blms
eoi
./GetBlms.com
exit
eox
chmod +x DoOneNo.com
#
#
cat >DoOneYes.com <<eox
#
$pde/ver$ver/adt.exe <<eoi
 PtGrp  '\$1'   # point group to use
 DoSym  'yes'  # compute the blms
eoi
./GetBlms.com
sed  's/^/VRes /' fort.40
exit
eox
chmod +x DoOneYes.com
#
#
cat >DoBoth.com <<eox
#
rm fort.40no fort.40yes fort.40diff
#
#
$pde/ver$ver/adt.exe <<eoi
 PtGrp  '\$1'   # point group to use
 DoSym  'yes'  # compute the blms
eoi
./GetBlms.com
mv fort.40 fort.40yes
#
#
$pde/ver$ver/adt.exe <<eoi
 DoSym  'no'  # compute the blms
eoi
./GetBlms.com
mv fort.40 fort.40no
#
diff fort.40yes fort.40no >& fort.40diff
#
echo "Difference between yes and no for \$1 "
sed  's/^ /VRes /' fort.40diff
exit
eox
chmod +x DoBoth.com
#
#
AddData
 LMax   15     # maximum l to be used for wave functions
 LMaxI  30     # maximum l value used to determine numerical angular grids
 LMaxA  12     # maximum l included at large r
 LMax2  30     # maximum l to be used for potentials
 PrintFlag 0   # no extra printing
eoi
#
./DoOneYes.com Td
./DoOneYes.com Oh
./DoOneYes.com Ih
./DoOneYes.com D3hxz
#
./DoBoth.com D4h
./DoBoth.com D6h
./DoBoth.com D6hO
./DoBoth.com C3v
./DoBoth.com D3hzx
./DoBoth.com D3hzy
#
./DoOneNo.com D2
./DoOneNo.com C2v
./DoOneNo.com D2h
./DoOneNo.com D3hxz
./DoOneNo.com D3hzx
./DoOneNo.com D3hzy
./DoOneNo.com Oh
./DoOneNo.com Td
./DoOneNo.com IhG
./DoOneNo.com Ih
#
time
date
rm *
cd ..
rmdir $wrkdir
exit