18 lines
231 B
Bash
18 lines
231 B
Bash
|
#!/bin/bash
|
||
|
|
|
||
|
|
norbitals=40
|
||
|
|
nelectrons=12
|
||
|
|
xcut=16.0
|
||
|
|
|
||
|
|
if [ -f "input" ]; then
|
||
|
|
rm "input"
|
||
|
|
fi
|
||
|
|
echo "$nelectrons $norbitals" > input
|
||
|
|
../determinants/determinants.x < input
|
||
|
|
rm "input"
|
||
|
|
|
||
|
|
for i in {1..6}
|
||
|
|
do
|
||
|
|
./compute_NPE.pl $i $xcut
|
||
|
|
done
|