#/bin/ksh
export Project=G3
export Home=$PWD
#
bas=${1:-'6-31G*'}
#
case $2 in
""|'scf')
     method=''
     arg=''
     mp2=''
     ;;
 'dft')
     method='KSDFT'
     arg=${3:-'B3LYP'}
     mp2=''
     ;;
 'mp2')
     method=''
     arg=''
     mp2='\&MBPT2'
     ;;
esac
#
decomp=''
spin1='0'
spin2='1'
MOLCAS=`cd ../..; pwd`
export ScratchDir=$MOLCAS/Test/tmp
rm -f result
list='1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73'
if test "$mp2" = ""; then 
list2='74 75'
fi
#
for name in $list
do
echo Running ${name}_*.input ...
rm -fr  $ScratchDir/$name
mkdir $ScratchDir/$name
cd $ScratchDir/$name
cp $Home/${name}_*.xyz $ScratchDir/$name/temp.xyz
cp $Home/generic.input $ScratchDir/$name/
UHF=''
cat generic.input | sed -e "s/YY/$bas/" | sed -e "s/XX/$method/" | sed -e "s/ZZ/$arg/" | sed -e "s/WW/$spin1/" | sed -e "s/VV/$UHF/" | sed -e "s/UU/$mp2/"  | sed -e "s/TTT/$decomp/" >>generic1.input
export WorkDir=$PWD
molcas generic1.input > log 2> err
echo Result from running with ${name}_*.xyz >> $Home/result
mkdir -p $Home/$name
grep -i Total.*energy log >> $Home/result
mv log $Home/$name/.
rm -r  $ScratchDir/$name/*
cd $Home
rm -r $ScratchDir/$name
done 
#
for name in $list2
do
echo Running ${name}_*.input ...
rm -fr  $ScratchDir/$name
mkdir $ScratchDir/$name
cd $ScratchDir/$name
cp $Home/${name}_*.xyz $ScratchDir/$name/temp.xyz
cp $Home/generic.input $ScratchDir/$name/generic.input
UHF='UHF'
cat generic.input | sed -e "s/YY/$bas/"  | sed -e "s/XX/$method/"  | sed -e "s/ZZ/$arg/"  | sed -e "s/WW/$spin2/"  | sed -e "s/VV/$UHF/" | sed -e "s/UU/$mp2/" |sed -e "s/TTT/$decomp/" >>generic1.input
export WorkDir=$PWD
molcas generic1.input > log 2> err
echo Result from running with ${name}_*.xyz >> $Home/result
mkdir -p $Home/$name
grep -i Total.*energy log >> $Home/result
mv log $Home/$name/.
rm -r  $ScratchDir/$name/*
cd $Home
rm -r $ScratchDir/$name
done 
