diff --git a/ocaml/Input_full_ci.ml b/ocaml/Input_full_ci.ml deleted file mode 100644 index 0b9dbda0..00000000 --- a/ocaml/Input_full_ci.ml +++ /dev/null @@ -1,201 +0,0 @@ -(* =~=~ *) -(* Init *) -(* =~=~ *) - -open Qptypes;; -open Qputils;; -open Core.Std;; - -module Full_ci : sig -(* Generate type *) - type t = - { - do_pt2_end : bool; - var_pt2_ratio : Normalized_float.t; - n_det_max_fci_property : Det_number_max.t; - n_det_max_fci : Det_number_max.t; - pt2_max : PT2_energy.t; - } with sexp - ;; - val read : unit -> t option - val write : t-> unit - val to_string : t -> string - val to_rst : t -> Rst_string.t - val of_rst : Rst_string.t -> t option -end = struct -(* Generate type *) - type t = - { - do_pt2_end : bool; - var_pt2_ratio : Normalized_float.t; - n_det_max_fci_property : Det_number_max.t; - n_det_max_fci : Det_number_max.t; - pt2_max : PT2_energy.t; - } with sexp - ;; - - let get_default = Qpackage.get_ezfio_default "full_ci";; - -(* =~=~=~=~=~=~==~=~=~=~=~=~ *) -(* Generate Special Function *) -(* =~=~=~==~=~~=~=~=~=~=~=~=~ *) - -(* Read snippet for do_pt2_end *) - let read_do_pt2_end () = - if not (Ezfio.has_full_ci_do_pt2_end ()) then - get_default "do_pt2_end" - |> Bool.of_string - |> Ezfio.set_full_ci_do_pt2_end - ; - Ezfio.get_full_ci_do_pt2_end () - ;; -(* Write snippet for do_pt2_end *) - let write_do_pt2_end = - Ezfio.set_full_ci_do_pt2_end - ;; - -(* Read snippet for n_det_max_fci *) - let read_n_det_max_fci () = - if not (Ezfio.has_full_ci_n_det_max_fci ()) then - get_default "n_det_max_fci" - |> Int.of_string - |> Ezfio.set_full_ci_n_det_max_fci - ; - Ezfio.get_full_ci_n_det_max_fci () - |> Det_number_max.of_int - ;; -(* Write snippet for n_det_max_fci *) - let write_n_det_max_fci var = - Det_number_max.to_int var - |> Ezfio.set_full_ci_n_det_max_fci - ;; - -(* Read snippet for n_det_max_fci_property *) - let read_n_det_max_fci_property () = - if not (Ezfio.has_full_ci_n_det_max_fci_property ()) then - get_default "n_det_max_fci_property" - |> Int.of_string - |> Ezfio.set_full_ci_n_det_max_fci_property - ; - Ezfio.get_full_ci_n_det_max_fci_property () - |> Det_number_max.of_int - ;; -(* Write snippet for n_det_max_fci_property *) - let write_n_det_max_fci_property var = - Det_number_max.to_int var - |> Ezfio.set_full_ci_n_det_max_fci_property - ;; - -(* Read snippet for pt2_max *) - let read_pt2_max () = - if not (Ezfio.has_full_ci_pt2_max ()) then - get_default "pt2_max" - |> Float.of_string - |> Ezfio.set_full_ci_pt2_max - ; - Ezfio.get_full_ci_pt2_max () - |> PT2_energy.of_float - ;; -(* Write snippet for pt2_max *) - let write_pt2_max var = - PT2_energy.to_float var - |> Ezfio.set_full_ci_pt2_max - ;; - -(* Read snippet for var_pt2_ratio *) - let read_var_pt2_ratio () = - if not (Ezfio.has_full_ci_var_pt2_ratio ()) then - get_default "var_pt2_ratio" - |> Float.of_string - |> Ezfio.set_full_ci_var_pt2_ratio - ; - Ezfio.get_full_ci_var_pt2_ratio () - |> Normalized_float.of_float - ;; -(* Write snippet for var_pt2_ratio *) - let write_var_pt2_ratio var = - Normalized_float.to_float var - |> Ezfio.set_full_ci_var_pt2_ratio - ;; - -(* =~=~=~=~=~=~=~=~=~=~=~=~ *) -(* Generate Global Function *) -(* =~=~=~=~=~=~=~=~=~=~=~=~ *) - -(* Read all *) - let read() = - Some - { - do_pt2_end = read_do_pt2_end (); - var_pt2_ratio = read_var_pt2_ratio (); - n_det_max_fci_property = read_n_det_max_fci_property (); - n_det_max_fci = read_n_det_max_fci (); - pt2_max = read_pt2_max (); - } - ;; -(* Write all *) - let write{ - do_pt2_end; - var_pt2_ratio; - n_det_max_fci_property; - n_det_max_fci; - pt2_max; - } = - write_do_pt2_end do_pt2_end; - write_var_pt2_ratio var_pt2_ratio; - write_n_det_max_fci_property n_det_max_fci_property; - write_n_det_max_fci n_det_max_fci; - write_pt2_max pt2_max; - ;; -(* to_string*) - let to_string b = - Printf.sprintf " - do_pt2_end = %s - var_pt2_ratio = %s - n_det_max_fci_property = %s - n_det_max_fci = %s - pt2_max = %s - " - (Bool.to_string b.do_pt2_end) - (Normalized_float.to_string b.var_pt2_ratio) - (Det_number_max.to_string b.n_det_max_fci_property) - (Det_number_max.to_string b.n_det_max_fci) - (PT2_energy.to_string b.pt2_max) - ;; -(* to_rst*) - let to_rst b = - Printf.sprintf " - If true, compute the PT2 at the end of the selection :: - - do_pt2_end = %s - - The selection process stops when the energy ratio variational/(variational+PT2) -is equal to var_pt2_ratio :: - - var_pt2_ratio = %s - - Max number of determinants in the wave function when you select for a given property :: - - n_det_max_fci_property = %s - - Max number of determinants in the wave function :: - - n_det_max_fci = %s - - The selection process stops when the largest PT2 (for all the state) is lower -than pt2_max in absolute value :: - - pt2_max = %s - - " - (Bool.to_string b.do_pt2_end) - (Normalized_float.to_string b.var_pt2_ratio) - (Det_number_max.to_string b.n_det_max_fci_property) - (Det_number_max.to_string b.n_det_max_fci) - (PT2_energy.to_string b.pt2_max) - |> Rst_string.of_string - ;; - include Generic_input_of_rst;; - let of_rst = of_rst t_of_sexp;; - -end \ No newline at end of file