diff --git a/ocaml/Input_ao_basis.ml b/ocaml/Input_ao_basis.ml index 9754f3ec..2d7e91b3 100644 --- a/ocaml/Input_ao_basis.ml +++ b/ocaml/Input_ao_basis.ml @@ -46,29 +46,29 @@ end = struct ;; let read_ao_prim_num () = - (Ezfio.get_ao_basis_ao_prim_num () ).Ezfio.data - |> Ezfio.flattened_ezfio_data + Ezfio.get_ao_basis_ao_prim_num () + |> Ezfio.flattened_ezfio |> Array.map ~f:AO_prim_number.of_int ;; let read_ao_prim_num_max () = - (Ezfio.get_ao_basis_ao_prim_num () ).Ezfio.data - |> Ezfio.flattened_ezfio_data + Ezfio.get_ao_basis_ao_prim_num () + |> Ezfio.flattened_ezfio |> Array.fold ~f:(fun x y -> if x>y then x else y) ~init:0 |> AO_prim_number.of_int ;; let read_ao_nucl () = let nmax = Nucl_number.get_max () in - (Ezfio.get_ao_basis_ao_nucl () ).Ezfio.data - |> Ezfio.flattened_ezfio_data + Ezfio.get_ao_basis_ao_nucl () + |> Ezfio.flattened_ezfio |> Array.map ~f:(fun x-> Nucl_number.of_int ~max:nmax x) ;; let read_ao_power () = let x = Ezfio.get_ao_basis_ao_power () in let dim = x.Ezfio.dim.(0) in - let data = Ezfio.flattened_ezfio_data x.Ezfio.data in + let data = Ezfio.flattened_ezfio x in let result = Array.init dim ~f:(fun x -> "") in for i=1 to dim do @@ -83,14 +83,14 @@ end = struct ;; let read_ao_coef () = - (Ezfio.get_ao_basis_ao_coef () ).Ezfio.data - |> Ezfio.flattened_ezfio_data + Ezfio.get_ao_basis_ao_coef () + |> Ezfio.flattened_ezfio |> Array.map ~f:AO_coef.of_float ;; let read_ao_expo () = - (Ezfio.get_ao_basis_ao_expo () ).Ezfio.data - |> Ezfio.flattened_ezfio_data + Ezfio.get_ao_basis_ao_expo () + |> Ezfio.flattened_ezfio |> Array.map ~f:AO_expo.of_float ;; diff --git a/ocaml/Input_bitmasks.ml b/ocaml/Input_bitmasks.ml index 3f413d23..4b02a735 100644 --- a/ocaml/Input_bitmasks.ml +++ b/ocaml/Input_bitmasks.ml @@ -72,8 +72,8 @@ end = struct in Ezfio.set_bitmasks_generators generators end; - (Ezfio.get_bitmasks_generators ()).Ezfio.data - |> Ezfio.flattened_ezfio_data + Ezfio.get_bitmasks_generators () + |> Ezfio.flattened_ezfio ;; let read () = diff --git a/ocaml/Input_determinants.ml b/ocaml/Input_determinants.ml index cc99c93a..b4c80b28 100644 --- a/ocaml/Input_determinants.ml +++ b/ocaml/Input_determinants.ml @@ -169,8 +169,8 @@ end = struct Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| 1 |] ~data:[1.] |> Ezfio.set_determinants_psi_coef ; - (Ezfio.get_determinants_psi_coef ()).Ezfio.data - |> Ezfio.flattened_ezfio_data + Ezfio.get_determinants_psi_coef () + |> Ezfio.flattened_ezfio |> Array.map ~f:Det_coef.of_float ;; @@ -192,7 +192,7 @@ end = struct (Bitlist.to_int64_list det_b) ) in Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; 1 |] ~data:data - |> Ezfio.set_determinants_psi_det + |> Ezfio.set_determinants_psi_det ; end ; (* let rec transform accu1 accu2 n_rest = function @@ -217,7 +217,7 @@ end = struct let n_int = N_int_number.to_int n_int in let psi_det_array = Ezfio.get_determinants_psi_det () in let dim = psi_det_array.Ezfio.dim - and data = Ezfio.flattened_ezfio_data psi_det_array.Ezfio.data + and data = Ezfio.flattened_ezfio psi_det_array in assert (n_int = dim.(0)); assert (dim.(1) = 2); diff --git a/ocaml/Input_mo_basis.ml b/ocaml/Input_mo_basis.ml index 1d1a9aee..d53e78b7 100644 --- a/ocaml/Input_mo_basis.ml +++ b/ocaml/Input_mo_basis.ml @@ -51,14 +51,13 @@ end = struct ~dim:[| mo_tot_num |] ~data:data |> Ezfio.set_mo_basis_mo_occ end; - (Ezfio.get_mo_basis_mo_occ () ).Ezfio.data - |> Ezfio.flattened_ezfio_data + Ezfio.flattened_ezfio (Ezfio.get_mo_basis_mo_occ () ) |> Array.map ~f:MO_occ.of_float ;; let read_mo_coef () = - let a = (Ezfio.get_mo_basis_mo_coef () ).Ezfio.data - |> Ezfio.flattened_ezfio_data + let a = Ezfio.get_mo_basis_mo_coef () + |> Ezfio.flattened_ezfio |> Array.map ~f:MO_coef.of_float in let mo_tot_num = read_mo_tot_num () |> MO_number.to_int in diff --git a/ocaml/Input_nuclei.ml b/ocaml/Input_nuclei.ml index 1aaa2236..5202c785 100644 --- a/ocaml/Input_nuclei.ml +++ b/ocaml/Input_nuclei.ml @@ -31,22 +31,22 @@ end = struct ;; let read_nucl_label () = - (Ezfio.get_nuclei_nucl_label ()).Ezfio.data - |> Ezfio.flattened_ezfio_data + Ezfio.get_nuclei_nucl_label () + |> Ezfio.flattened_ezfio |> Array.map ~f:Element.of_string ;; let read_nucl_charge () = - (Ezfio.get_nuclei_nucl_charge () ).Ezfio.data - |> Ezfio.flattened_ezfio_data + Ezfio.get_nuclei_nucl_charge () + |> Ezfio.flattened_ezfio |> Array.map ~f:Charge.of_float ;; let read_nucl_coord () = let nucl_num = Nucl_number.to_int (read_nucl_num ()) in let raw_data = - (Ezfio.get_nuclei_nucl_coord() ).Ezfio.data - |> Ezfio.flattened_ezfio_data + Ezfio.get_nuclei_nucl_coord() + |> Ezfio.flattened_ezfio in let zero = Point3d.of_string Units.Bohr "0. 0. 0." in let result = Array.create nucl_num zero in diff --git a/ocaml/qp_print.ml b/ocaml/qp_print.ml index 9c2a5715..6405d0ee 100644 --- a/ocaml/qp_print.ml +++ b/ocaml/qp_print.ml @@ -52,8 +52,8 @@ let run_i ~action ezfio_filename = let compute_charge () = let input = Input.Electrons.read () in - let nucl_charge = Ezfio.((get_nuclei_nucl_charge ()).data) - |> Ezfio.flattened_ezfio_data |> Array.map ~f:(Float.to_int) + let nucl_charge = Ezfio.get_nuclei_nucl_charge () + |> Ezfio.flattened_ezfio |> Array.map ~f:(Float.to_int) and n_alpha = input.Input.Electrons.elec_alpha_num |> Elec_alpha_number.to_int and n_beta = input.Input.Electrons.elec_beta_num @@ -71,14 +71,14 @@ let run_i ~action ezfio_filename = let create_molecule () = let nucl_num = Ezfio.get_nuclei_nucl_num () - and nucl_charge = Ezfio.((get_nuclei_nucl_charge ()).data) - |> Ezfio.flattened_ezfio_data - and nucl_coord = Ezfio.((get_nuclei_nucl_coord ()).data ) - |> Ezfio.flattened_ezfio_data + and nucl_charge = Ezfio.get_nuclei_nucl_charge () + |> Ezfio.flattened_ezfio + and nucl_coord = Ezfio.get_nuclei_nucl_coord () + |> Ezfio.flattened_ezfio in let nucl_label = if (Ezfio.has_nuclei_nucl_label ()) then - Ezfio.((get_nuclei_nucl_label ()).data) |> Ezfio.flattened_ezfio_data + Ezfio.get_nuclei_nucl_label () |> Ezfio.flattened_ezfio else Array.map ~f:(fun x-> x |> Charge.of_float