mirror of
https://github.com/pfloos/quack
synced 2024-12-23 12:55:25 +01:00
20 lines
586 B
Bash
20 lines
586 B
Bash
|
#! /bin/bash
|
||
|
|
|
||
|
|
MOL="LiH"
|
||
|
|
BASIS="VDZ"
|
||
|
|
R_START=1.5
|
||
|
|
R_END=4.0
|
||
|
|
DR=0.1
|
||
|
|
|
||
|
|
for R in $(seq $R_START $DR $R_END)
|
||
|
|
do
|
||
|
|
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
|
||
|
|
echo " 2 2 2 0 0" >> examples/molecule.$MOL
|
||
|
|
echo "# Znuc x y z" >> examples/molecule.$MOL
|
||
|
|
echo " Li 0. 0. 0." >> examples/molecule.$MOL
|
||
|
|
echo " H 0. 0. $R" >> examples/molecule.$MOL
|
||
|
|
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
|
||
|
|
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1`
|
||
|
|
done
|
||
|
|
|