diff --git a/src/cisd/30.cisd.bats b/src/cisd/30.cisd.bats index 69b862b0..42d0dc5e 100644 --- a/src/cisd/30.cisd.bats +++ b/src/cisd/30.cisd.bats @@ -10,6 +10,8 @@ function run() { qp set determinants n_states 2 qp set davidson threshold_davidson 1.e-12 qp set davidson n_states_diag 24 + qp run cis + qp set_frozen_core qp run cisd energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)" energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"