diff --git a/src/DavidsonUndressed/save_HF_determinant.irp.f b/src/DavidsonUndressed/save_HF_determinant.irp.f deleted file mode 100644 index 0b81f136..00000000 --- a/src/DavidsonUndressed/save_HF_determinant.irp.f +++ /dev/null @@ -1,5 +0,0 @@ -program save_HF - implicit none - call save_ref_determinant - -end diff --git a/tests/bats/pseudo.bats b/tests/bats/pseudo.bats index 35460926..a6a5815a 100644 --- a/tests/bats/pseudo.bats +++ b/tests/bats/pseudo.bats @@ -21,19 +21,19 @@ function run_HF() { } -function run_FCI_ZMQ() { +function run_FCI() { thresh=5.e-5 - test_exe fci_zmq|| skip + test_exe FCI || skip qp_edit -c $1 ezfio set_file $1 ezfio set perturbation do_pt2 True ezfio set determinants n_det_max $2 ezfio set davidson threshold_davidson 1.e-10 - qp_run fci_zmq $1 - energy="$(ezfio get full_ci_zmq energy)" + qp_run FCI $1 + energy="$(ezfio get FCI energy | tr '[]' ' ')" eq $energy $3 $thresh - energy_pt2="$(ezfio get full_ci_zmq energy_pt2)" + energy_pt2="$(ezfio get FCI energy_pt2 | tr '[]' ' ')" eq $energy_pt2 $4 $thresh } @@ -48,6 +48,6 @@ function run_FCI_ZMQ() { @test "FCI H2O VDZ pseudo" { qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]" - run_FCI_ZMQ h2o_pseudo.ezfio 2000 -17.0399584106077 -17.0400170044515 + run_FCI h2o_pseudo.ezfio 2000 -17.0399584106077 -17.0400170044515 }