diff --git a/test/bats/qp.bats b/test/bats/qp.bats index ea5d1471..06e3fe4b 100644 --- a/test/bats/qp.bats +++ b/test/bats/qp.bats @@ -25,9 +25,12 @@ cd ${TEST_DIR} @test "hartree fock HBO STO-3G" { run init HBO STO-3G + ezfio set_file HBO.ezfio + ezfio hartree_fock thresh_scf 1E-8 + qp_run SCF HBO.ezfio # Check energy - ezfio set_file HBO.ezfio + energy="$(ezfio get hartree_fock energy)" eq $energy -98.82519856228865 1E-6 }