From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 13 Oct 2009 15:46:55 +0000 (+0200)
Subject: count spins ...
X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=commitdiff_plain;h=f5f06f39f0951cc5f1fcb199c2d5dc56094688a2

count spins ...
---

diff --git a/vasp_tools/get_ks_levels b/vasp_tools/get_ks_levels
index 922955a..8ef690e 100755
--- a/vasp_tools/get_ks_levels
+++ b/vasp_tools/get_ks_levels
@@ -21,6 +21,14 @@ 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 $1 }'`
@@ -29,10 +37,16 @@ sed -n "$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 > $1/temp_fu
 		fi
 	done
 echo "done"
@@ -44,6 +58,9 @@ sed -n "$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 -> $energy ... "
@@ -53,13 +70,25 @@ sed -n "$startline,/---/p" $file | grep ^' '*[0-9] | \
 		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 $PS t ""
@@ -69,6 +98,7 @@ set xrange [0:0.6]
 set yrange [$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