seniority/HF_aug-cc-pvtz/run_stat.sh

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2022-03-06 00:47:19 +01:00
#!/bin/bash
norbitals=68
nelectrons=8
xcut=6.0
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