diff --git a/ocaml/qp_set_mo_class.ml b/ocaml/qp_set_mo_class.ml index e82610d4..ef2cc977 100644 --- a/ocaml/qp_set_mo_class.ml +++ b/ocaml/qp_set_mo_class.ml @@ -203,6 +203,18 @@ let set ~core ~inact ~act ~virt ~del = let get () = + + let data = + match Input.Electrons.read () with + | None -> failwith "Unable to read electrons" + | Some x -> x + in + let elec_alpha_num = + Elec_alpha_number.to_int data.Input.Electrons.elec_alpha_num + and elec_beta_num = + Elec_beta_number.to_int data.Input.Electrons.elec_beta_num + in + let data = match Input.Mo_basis.read () with | None -> failwith "Unable to read MOs" @@ -213,11 +225,13 @@ let get () = MO_number.to_int data.Input.Mo_basis.mo_tot_num in + let n_int = try N_int_number.of_int (Ezfio.get_determinants_n_int ()) with _ -> Bitlist.n_int_of_mo_tot_num mo_tot_num in + Printf.printf "Electrons: %d %d\n" elec_alpha_num elec_beta_num; Printf.printf "MO : %d\n" mo_tot_num; Printf.printf "n_int: %d\n" (N_int_number.to_int n_int); diff --git a/plugins/CISD/cisd.irp.f b/plugins/CISD/cisd.irp.f index 1af891d8..0d5a8f75 100644 --- a/plugins/CISD/cisd.irp.f +++ b/plugins/CISD/cisd.irp.f @@ -13,10 +13,8 @@ program cisd print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy enddo - call save_wavefunction call ezfio_set_cisd_energy(CI_energy(1)) -! call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int) -! do i = 1, N_states -! print*,'eigvalues(i) = ',eigvalues(i) -! enddo + psi_coef = ci_eigenvectors + SOFT_TOUCH psi_coef + call save_wavefunction end