X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=calc_delta_e;h=455ce57ebb9d4f61237a534b74bd40502067de0f;hp=9c5ecdafe8955c0dde7ab58345b59a57fb0de617;hb=1965279af348fbb9b69459d01516bbcd52b6f240;hpb=f016cb236d41d1e07a35fdbf1148ee53b7c0da0d

diff --git a/calc_delta_e b/calc_delta_e
index 9c5ecda..455ce57 100755
--- a/calc_delta_e
+++ b/calc_delta_e
@@ -1,9 +1,9 @@
 #!/bin/bash
 
-e0=`grep ^0 $1/energy | awk '{ print $4 }'`
+file=`ls $1/atomic_conf_* | tail -1`
+atom_cnt=`grep '# \[P\]' $file | awk '{ print $3 }'`
+e0=`awk 'NR==2' $1/energy | awk '{ print $4 }'`
 e1=`tail -n 1 $1/energy | awk '{ print $4 }'`
-ev=`grep ^19.000 $1/energy | awk '{ print $4 }'`
-en=`grep ^20.000 $1/energy | awk '{ print $4 }'`
 
-echo "$e0 $e1 $2 $ev $en" | \
-	awk '{ print $5*($3+1)-$4*$3-($2*($3+1)-$1*$3) " eV" }'
+echo "$e0 $e1 $atom_cnt" | \
+	awk '{ print ($2-$1)*$3" eV" }'