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fixed the 10.hf.bats
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eginer 2023-02-07 13:23:00 +01:00
parent cf0c8e75ae
commit c341718982

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@ -42,6 +42,7 @@ python write_pt_charges.py hcn.ezfio
qp set nuclei point_charges True
qp run scf | tee hcn.ezfio.pt_charges.out
energy="$(ezfio get hartree_fock energy)"
rm -rf hcn.ezfio
good=-92.76613324421798
eq $energy $good $thresh
}