#!/bin/bash

# get the kohn sham levels (plotted nicely)

# spin component 1

file=$1/OUTCAR

WUP=1.2
WDOWN=1.8
PS=2
OPT=7
UPT=4

if [ ! -f $file ]; then
	echo "no OUTCAR file found ..."
	exit
fi

rm -f $1/ks_levels_*

center="0"

cntup=0
echo $cntup > $1/temp_cu
fup=0
echo $fup > $1/temp_fu
cntdown=0
echo $cntdown > $1/temp_cd
fdown=0
echo $fdown > $1/temp_fd

# spin component 1
startline=`grep -n spin\ component\ 1 $file | tail -1 | awk -F: '{ print $1 }'`
echo -en "spin component 1 ($startline)... "
sed -n "$startline,/spin component 2/p" $file | grep ^' '*[0-9] | \
	while read number energy occu; do
		if [ "$occu" = "1.00000" ]; then
		echo "0.18 $energy 0.1" >> $1/ks_levels_o
		cntup=`cat $1/temp_cu`
		((cntup+=1))
		echo $cntup > $1/temp_cu
		elif [ "$occu" = "0.00000" ]; then
		echo "0.18 $energy 0.1" >> $1/ks_levels_u
		else
		echo "0.18 $energy 0.1" >> $1/ks_levels_p
		fup=`cat $1/temp_fu`
		fup=`echo $fup $occu | awk '{ print $1+$2 }'`
		echo $fup > $1/temp_fu
		fi
	done
echo "done"

# spin component 2
startline=`grep -n spin\ component\ 2 $file | tail -1 | awk -F: '{ print $1 }'`
echo -en "spin component 2 ($startline) ... "
sed -n "$startline,/---/p" $file | grep ^' '*[0-9] | \
	while read number energy occu; do
		if [ "$occu" = "1.00000" ]; then
		echo "0.42 $energy 0.1" >> $1/ks_levels_o
		cntdown=`cat $1/temp_cd`
		((cntdown+=1))
		echo $cntdown > $1/temp_cd
		elif [ "$occu" = "0.00000" ]; then
			if [ "$center" = "0" ]; then
				echo -en "setting mid value -> $energy ... "
				center=$energy
				echo "$energy" > $1/temp_e
			fi
		echo "0.42 $energy 0.1" >> $1/ks_levels_u
		else
		echo "0.42 $energy 0.1" >> $1/ks_levels_p
		fdown=`cat $1/temp_fd`
		fdown=`echo $fdown $occu | awk '{ print $1+$2 }'`
		echo $fdown > $1/temp_fd
		fi
	done
echo "done"

cntup=`cat $1/temp_cu`
fup=`cat $1/temp_fu`
cntdown=`cat $1/temp_cd`
fdown=`cat $1/temp_fd`
center=`cat $1/temp_e`
yl=`echo $center $WDOWN | awk '{ print $1-$2 }'`
yh=`echo $center $WUP | awk '{ print $1+$2 }'`
fup=`awk -v var=$fup 'BEGIN{ printf"%0.f\n", var }'`
fdown=`awk -v var=$fdown 'BEGIN{ printf"%0.f\n", var }'`
((cntup+=fup))
((cntdown+=fdown))
((difference=cntup-cntdown))
echo "generating gnuplot file ($center, $yl, $yh, $ly) ..."
cat > $1/ksl_plot.gpi <<!
plot "ks_levels_o" w xerrorbars pt $OPT ps $PS t "", "ks_levels_u" w xerrorbars pt $UPT ps $PS t "", "ks_levels_p" w xerrorbars pt $OPT ps $PS t ""
unset bars
set ylabel "Kohn-Sham levels [eV]"
set xrange [0:0.6]
set yrange [$yl:$yh]
set xlabel "Spin up / down"
set format x ""
set x2label "$cntup / $cntdown (Delta: $difference)"
unset xtics
set mytics 5
set size ratio 3.0
replot
set term epslatex standalone color solid size 3.5,7
set out "ksl.tex"
replot
!

cd $1

echo "running gnuplot and latex ..."
gnuplot ksl_plot.gpi
latex ksl
dvips ksl
gv ksl

cd ../..

echo "done"
echo "file: $1/ksl.ps"
echo