From b35f836af1ca979f4d5fff80059ab6332d3c5277 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Mon, 20 Apr 2015 18:20:44 +0200 Subject: [PATCH] mend --- ocaml/Input_determinants.ml | 249 ------------------------------------ 1 file changed, 249 deletions(-) delete mode 100644 ocaml/Input_determinants.ml diff --git a/ocaml/Input_determinants.ml b/ocaml/Input_determinants.ml deleted file mode 100644 index fa08e72b..00000000 --- a/ocaml/Input_determinants.ml +++ /dev/null @@ -1,249 +0,0 @@ -(* =~=~ *) -(* Init *) -(* =~=~ *) - -open Qptypes;; -open Qputils;; -open Core.Std;; - -module Determinants : sig -(* Generate type *) - type t = - { - n_det_max_jacobi : int; - threshold_generators : Threshold.t; - threshold_selectors : Threshold.t; - n_states : States_number.t; - s2_eig : bool; - read_wf : bool; - only_single_double_dm : bool; - } 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 = - { - n_det_max_jacobi : int; - threshold_generators : Threshold.t; - threshold_selectors : Threshold.t; - n_states : States_number.t; - s2_eig : bool; - read_wf : bool; - only_single_double_dm : bool; - } with sexp - ;; - - let get_default = Qpackage.get_ezfio_default "determinants";; - -(* =~=~=~=~=~=~==~=~=~=~=~=~ *) -(* Generate Special Function *) -(* =~=~=~==~=~~=~=~=~=~=~=~=~ *) - -(* Read snippet for n_det_max_jacobi *) - let read_n_det_max_jacobi () = - if not (Ezfio.has_determinants_n_det_max_jacobi ()) then - get_default "n_det_max_jacobi" - |> Int.of_string - |> Ezfio.set_determinants_n_det_max_jacobi - ; - Ezfio.get_determinants_n_det_max_jacobi () - ;; -(* Write snippet for n_det_max_jacobi *) - let write_n_det_max_jacobi = - Ezfio.set_determinants_n_det_max_jacobi - ;; - -(* Read snippet for n_states *) - let read_n_states () = - if not (Ezfio.has_determinants_n_states ()) then - get_default "n_states" - |> Int.of_string - |> Ezfio.set_determinants_n_states - ; - Ezfio.get_determinants_n_states () - |> States_number.of_int - ;; -(* Write snippet for n_states *) - let write_n_states var = - States_number.to_int var - |> Ezfio.set_determinants_n_states - ;; - -(* Read snippet for only_single_double_dm *) - let read_only_single_double_dm () = - if not (Ezfio.has_determinants_only_single_double_dm ()) then - get_default "only_single_double_dm" - |> Bool.of_string - |> Ezfio.set_determinants_only_single_double_dm - ; - Ezfio.get_determinants_only_single_double_dm () - ;; -(* Write snippet for only_single_double_dm *) - let write_only_single_double_dm = - Ezfio.set_determinants_only_single_double_dm - ;; - -(* Read snippet for read_wf *) - let read_read_wf () = - if not (Ezfio.has_determinants_read_wf ()) then - get_default "read_wf" - |> Bool.of_string - |> Ezfio.set_determinants_read_wf - ; - Ezfio.get_determinants_read_wf () - ;; -(* Write snippet for read_wf *) - let write_read_wf = - Ezfio.set_determinants_read_wf - ;; - -(* Read snippet for s2_eig *) - let read_s2_eig () = - if not (Ezfio.has_determinants_s2_eig ()) then - get_default "s2_eig" - |> Bool.of_string - |> Ezfio.set_determinants_s2_eig - ; - Ezfio.get_determinants_s2_eig () - ;; -(* Write snippet for s2_eig *) - let write_s2_eig = - Ezfio.set_determinants_s2_eig - ;; - -(* Read snippet for threshold_generators *) - let read_threshold_generators () = - if not (Ezfio.has_determinants_threshold_generators ()) then - get_default "threshold_generators" - |> Float.of_string - |> Ezfio.set_determinants_threshold_generators - ; - Ezfio.get_determinants_threshold_generators () - |> Threshold.of_float - ;; -(* Write snippet for threshold_generators *) - let write_threshold_generators var = - Threshold.to_float var - |> Ezfio.set_determinants_threshold_generators - ;; - -(* Read snippet for threshold_selectors *) - let read_threshold_selectors () = - if not (Ezfio.has_determinants_threshold_selectors ()) then - get_default "threshold_selectors" - |> Float.of_string - |> Ezfio.set_determinants_threshold_selectors - ; - Ezfio.get_determinants_threshold_selectors () - |> Threshold.of_float - ;; -(* Write snippet for threshold_selectors *) - let write_threshold_selectors var = - Threshold.to_float var - |> Ezfio.set_determinants_threshold_selectors - ;; - -(* =~=~=~=~=~=~=~=~=~=~=~=~ *) -(* Generate Global Function *) -(* =~=~=~=~=~=~=~=~=~=~=~=~ *) - -(* Read all *) - let read() = - Some - { - n_det_max_jacobi = read_n_det_max_jacobi (); - threshold_generators = read_threshold_generators (); - threshold_selectors = read_threshold_selectors (); - n_states = read_n_states (); - s2_eig = read_s2_eig (); - read_wf = read_read_wf (); - only_single_double_dm = read_only_single_double_dm (); - } - ;; -(* Write all *) - let write{ - n_det_max_jacobi; - threshold_generators; - threshold_selectors; - n_states; - s2_eig; - read_wf; - only_single_double_dm; - } = - write_n_det_max_jacobi n_det_max_jacobi; - write_threshold_generators threshold_generators; - write_threshold_selectors threshold_selectors; - write_n_states n_states; - write_s2_eig s2_eig; - write_read_wf read_wf; - write_only_single_double_dm only_single_double_dm; - ;; -(* to_string*) - let to_string b = - Printf.sprintf " - n_det_max_jacobi = %s - threshold_generators = %s - threshold_selectors = %s - n_states = %s - s2_eig = %s - read_wf = %s - only_single_double_dm = %s - " - (Int.to_string b.n_det_max_jacobi) - (Threshold.to_string b.threshold_generators) - (Threshold.to_string b.threshold_selectors) - (States_number.to_string b.n_states) - (Bool.to_string b.s2_eig) - (Bool.to_string b.read_wf) - (Bool.to_string b.only_single_double_dm) - ;; -(* to_rst*) - let to_rst b = - Printf.sprintf " - Maximum number of determinants diagonalized by Jacobi :: - - n_det_max_jacobi = %s - - Thresholds on generators (fraction of the norm) :: - - threshold_generators = %s - - Thresholds on selectors (fraction of the norm) :: - - threshold_selectors = %s - - Number of states to consider :: - - n_states = %s - - Force the wave function to be an eigenfunction of S^2 :: - - s2_eig = %s - - If true, read the wave function from the EZFIO file :: - - read_wf = %s - - If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements :: - - only_single_double_dm = %s - - " - (Int.to_string b.n_det_max_jacobi) - (Threshold.to_string b.threshold_generators) - (Threshold.to_string b.threshold_selectors) - (States_number.to_string b.n_states) - (Bool.to_string b.s2_eig) - (Bool.to_string b.read_wf) - (Bool.to_string b.only_single_double_dm) - |> Rst_string.of_string - ;; - include Generic_input_of_rst;; - let of_rst = of_rst t_of_sexp;; - -end \ No newline at end of file