Diff of /branches/vdw/scripts/HLscripts/get_energy_g09_MP2.sh

Parent Directory | Revision Log | Patch

	revision 335, Mon Apr 15 09:29:48 2019 UTC	revision 336, Mon Apr 15 09:30:08 2019 UTC
#	Line 1	Line 1
1	file=$1	file=$1
2	nc=$2	nc=$2
3	awk '/sp ca/{++fl};/MP2/{if(fl=='$nc'-1) print $6;exit}' $file >emp2	awk '/sp ca/{++fl};/MP2/{if(fl=='$nc'-1 && NF==6) e=$NF};END{print e}' $file | sed 's/D/ /g' | awk '{printf "%14.9f\n",$1*10^$2} '
	sed 's/D/ /g' emp2 > emp2s
	awk '{printf "%14.9f\n",$1*10^$2} ' emp2s

---

Colored Diff Long Colored Diff Unidiff Context Diff Side by Side

Legend: Removed from v.335   changed lines   Added in v.336

---

root@forge.cesga.es	ViewVC Help
Powered by ViewVC 1.0.0