mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-06 21:43:39 +01:00
This commit is contained in:
parent
cf0c8e75ae
commit
c341718982
@ -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
|
||||
}
|
||||
|
Loading…
Reference in New Issue
Block a user