#!/bin/ksh

#Run the LMTO code (initialization and all) for a series of
#lattice constants
#JMS NRL 2/28/02

# Group of lattice constants to run
lats="8.55 8.60 8.62 8.64 8.66 8.70 8.75"
#lats="8.45 8.51 8.52 8.53 8.54"
#lats="8.55"
#lats="8.56 8.57 8.58 8.59"
#lats="8.61 8.63"

# Configuration of atoms for the calculations
Ti_conf="CONF=4 4 3 4 IDXDN=1 2 1"
O_conf="CONF=2 2 3 4 IDXDN=1 1 2"
E_conf="CONF=1 2 3 4 IDXDN=1 1 2"
E1_conf="CONF=1 2 3 4 IDXDN=1 1"

atoms="Ti O E E1"

# Structure information
spgr_num=136 # space group number

# Prefix (just for output of the data to distinct directories)
case=tio2_rutile

# C/A ratio
c_a=0.644064772

# Loop over the lattice constants
for a in $lats; do
	mkdir $case.$a
	cd $case.$a

c=$(echo $a $c_a | awk '{printf "%12.8f \n", $1*$2}')

# Should be customized for each type of case considered
cat >| init.in << EOF
$spgr_num    # space group number
1      # origin choice
/      # atomic units
$a  # A
$c  # C
Ti       # Atom 1
0.0 0.0 0.0    # Position(1)
O        # Atom 2
0.3053 0.3053 0.0 # Position(2)
q          # Out of atoms
EOF

# LMTO initialization
lminit < init.in
lmhart
lmes
sed 's/VERBOS=30/VERBOS=50/' CTRL >| CTRL.2
mv -f CTRL.2 CTRL
lmctl
sed 's/NIT=30/NIT=80/g' CTRL >| CTRL.2
mv -f CTRL.2 CTRL

# Now put in the atomic descriptions by hand
for a in $atoms; do
    line=$(grep "ATOM="$a" Z=" CTRL )
    nline=$(grep -n "ATOM="$a" Z=" CTRL | sed 's/:/\ /g' | awk '{print $1}')
    nline=$((nline+1))
    if [ $nline -eq 1 ]; then
	echo "Correcting for Short Atom Name"
	line=$(grep "ATOM="$a"  Z=" CTRL )
	nline=$(grep -n "ATOM="$a"  Z=" CTRL | sed 's/:/\ /g' | awk '{print $1}')
    else
	nline=$((nline-1))
    fi
    csplit CTRL $nline
    mv xx00 CTRL
    mv xx01 tmp
    csplit tmp 2

    if [ $a = 'Ti' ]; then
	echo $a
	echo "Ti configuration"
	conf=$Ti_conf
    elif [ $a = 'O' ]; then
	echo $a
	echo "O configuration"
	conf=$O_conf
    elif [ $a = 'E' ]; then
	echo $a
	echo "E configuration"
	conf=$E_conf
    else
	echo $a
	echo "E1 configuration"
	conf=$E1_conf
    fi

    echo $conf
    l1=$(awk '{print $1, $2, $3, $4, $5}' xx00 )
    l2=$(awk '{print $1}' xx00)
    if [ $l2 = "CLASS" ]; then
	echo $l1 $conf >> CTRL	
    else
    	echo "     " $l1 $conf >> CTRL
    fi
    cat xx01 >> CTRL
done

lmctl
lmstr

# LMTO self-consistency
lm
cd ..

done



exit 0