#!/bin/bash

element=$1
extraQ=$2
valence=$3

nmaxs=$4
nmaxp=$5
nmaxd=$6
nmaxf=$7

dir="${element}_Q${extraQ}_V${valence}_nmax_s${nmaxs}p${nmaxp}d${nmaxd}f${nmaxf}"

echo $dir

cd ..

if [ -d $dir ]
then

  echo "Directory already exists"
  exit 1
else
  mkdir $dir
fi
cd $dir

echo -n "1 P=(0.8);N=(50); : /" > =.basdef

for (( i = 1; i < 1 + $nmaxs; i++))
do
  echo -n " S${i}s Q=($extraQ) P=(1);" >> =.basdef
done
for (( i = 1 + $nmaxs; i < 21; i++))
do
  j="`expr ${i} - ${nmaxs} + ${extraQ}`"
  echo -n " S${i}s Q=(${j}) P=(1);" >> =.basdef
done

for (( i = 2; i < 1 + $nmaxp; i++))
do
  echo -n " S${i}p Q=($extraQ) P=(1);" >> =.basdef
done
for (( i = 1 + $nmaxp; i < 16; i++))
do
  j="`expr ${i} - ${nmaxp} + ${extraQ}`"
  echo -n " S${i}p Q=(${j}) P=(1);" >> =.basdef
done

for (( i = 3; i < 1 + $nmaxd; i++))
do
  echo -n " S${i}d Q=($extraQ) P=(1);" >> =.basdef
done
for (( i = 1 + $nmaxd; i < 9; i++))
do
  j="`expr ${i} - ${nmaxd} + ${extraQ}`"
  echo -n " S${i}d Q=(${j}) P=(1);" >> =.basdef
done

for (( i = 4; i < 1 + $nmaxf; i++))
do
  echo -n " S${i}f Q=($extraQ) P=(1);" >> =.basdef
done
for (( i = 1 + $nmaxf; i < 9; i++))
do
  j="`expr ${i} - ${nmaxf} + ${extraQ}`"
  echo -n " S${i}f Q=(${j}) P=(1);" >> =.basdef
done


sed s/"___atom___"/$element/ "../Generate script/create_=.in" > tmp1
sed s/"___valence___"/$valence/ tmp1 > tmp2
sed s/"___title___"/"$element $valence +"/ tmp2 > "=.pipe"
rm tmp1
rm tmp2

fedit21.00-61-x86_64 -pipe <=.pipe 2>+log 1> out.fedit
fplo21.00-61-x86_64 2>>+log 1| tee out.scf


