diff --git a/data/ezfio_defaults/WILL_BE_DELETED.ezfio_default b/data/ezfio_defaults/WILL_BE_DELETED.ezfio_default new file mode 100644 index 00000000..0d9489d5 --- /dev/null +++ b/data/ezfio_defaults/WILL_BE_DELETED.ezfio_default @@ -0,0 +1,61 @@ +bielec_integrals + read_ao_integrals false + read_mo_integrals false + write_ao_integrals false + write_mo_integrals false + threshold_ao 1.e-15 + threshold_mo 1.e-15 + direct false + +cis_dressed + n_state_cis 10 + n_core_cis 0 + n_act_cis mo_basis_mo_tot_num + mp2_dressing false + standard_doubles true + en_2_2 false + +determinants + n_states 1 + n_states_diag determinants_n_states + n_det_max_jacobi 1000 + threshold_generators 0.99 + threshold_selectors 0.999 + read_wf false + s2_eig false + only_single_double_dm false + +full_ci + n_det_max_fci 10000 + n_det_max_fci_property 50000 + pt2_max 1.e-4 + do_pt2_end true + var_pt2_ratio 0.75 + +cas_sd + n_det_max_cas_sd 100000 + pt2_max 1.e-4 + do_pt2_end true + var_pt2_ratio 0.75 + +all_singles + n_det_max_fci 50000 + pt2_max 1.e-8 + do_pt2_end false + +hartree_fock + n_it_scf_max 200 + thresh_scf 1.e-10 + guess "Huckel" + +cisd_selected + n_det_max_cisd 10000 + pt2_max 1.e-4 + +cisd_sc2_selected + n_det_max_cisd_sc2 10000 + pt2_max 1.e-4 + do_pt2_end true + +properties + z_one_point 3.9 diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index 6d18d071..e5c08895 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -278,6 +278,7 @@ def get_dict_config_file(config_file_path, module_lower): try: d[pvd]["default"] = is_bool(default_raw) + print is_bool(default_raw) except TypeError: d[pvd]["default"] = Type(None, default_raw, default_raw)