W2BPC_SDred

#!/bin/bash
#    Copyright (C) 2013 Thomas Carette


if [ ! -e $1 ]
then
  echo "$1 do not exists"
  exit
fi

nl='
'
s[4]=4
s[5]=5
s[6]=6
s[7]=7
s[8]=8
s[9]=9
s[10]=':'
s[11]=';'
s[12]='<'
s[13]='='
s[14]='?'
s[15]='>'

if [ $6 -gt 10 ]
then
	nlm=10
else
	nlm=$6
fi

lm='spdfghiklmn'
for i in $( seq 1 15 )
do
	im=$(( i - 1 ))
	if [ $im -gt $nlm ]
	then
	  lmax[$i]=${lm:$nlm:1}
	else
	  lmax[$i]=${lm:$im:1}
	fi
done

j=$5

echo "------------------"
echo ${j}_$2
echo "------------------"

if [ -e ${j}_$2.c ]
then
  continue
fi

if [ "$4" == 'Ne' ]
then
  actc="2${nl}2${nl}6${nl}"
  orb="3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 5f 5g 6s 6p 6d 6f 6g 6h 7s 7p 7d 7f 7g 7h 7i 8s 8p 8d 8f 8g 8h 8i 8k 9s 9p 9d 9f 9g 9h 9i 9k 9l :s :p :d :f :g :h :i :k :l :m ;s ;p ;d ;f ;g ;h ;i ;k ;l ;m ;n <s <p <d <f <g <h <i <k <l <m <n =s =p =d =f =g =h =i =k =l =m =n ?s ?p ?d ?f ?g ?h ?i ?k ?l ?m ?n >s >p >d >f >g >h >i >k >l >m >n"
  orb=$( echo ${orb%${s[$j]}*} | sed 's/.[h,i,k,l,m,n]//g' )
else
  actc=''
  orb="1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 5f 5g 6s 6p 6d 6f 6g 6h 7s 7p 7d 7f 7g 7h 7i 8s 8p 8d 8f 8g 8h 8i 8k 9s 9p 9d 9f 9g 9h 9i 9k 9l :s :p :d :f :g :h :i :k :l :m ;s ;p ;d ;f ;g ;h ;i ;k ;l ;m ;n <s <p <d <f <g <h <i <k <l <m <n =s =p =d =f =g =h =i =k =l =m =n ?s ?p ?d ?f ?g ?h ?i ?k ?l ?m ?n >s >p >d >f >g >h >i >k >l >m >n"
  orb=$( echo ${orb%${s[$j]}*} | sed 's/.[h,i,k,l,m,n]//g' )
fi

if [ ! -e MR$2.c ]
then
  echo "Missing" MR$2.c
	exit
fi

cp MR$2.c mrlist

order=""
if [ -e clist.ref ]
then
	echo "WARNING: clist.ref exists. Assuming customized subshell ordering"
	order="u"
fi

for i in $( seq 1 $2 )
do

  act=''
  line=$( head -$i $1 | tail -1 )
  echo $line
  for o in $orb
  do
    str=$(echo  $line | grep -o "${o}(.." )
    if [ ! "$str" == '' ]
    then
      occ=${str:4:5}
    else
      occ=0
    fi
  act=${act}${occ}${nl}
  done

  a='a'
  if [ $i == 1 ]
  then
    a=''
  fi
  act="${act} $4 ${nl} $3 ${nl} 9 ${nl} 1 ${nl}${nl}${nl}2${nl}"

lsgen <<! # > .bid 2>/dev/null <<!
${a}
B
${u}

$j
${lmax[$j]}


$j
${actc}${act}
!
grep "configuration state" .bid
rm .bid

echo "reducing..."
mv clist.out cfg.inp
lsreduce # >.bid
grep "configuration state" .bid
rm .bid
mv clist.out clist.inp

echo "restoring order..."
lsgen <<! # &>/dev/null<<!
r
!
mv clist.out clist.inp

done

mv clist.inp ${j}_$2.c