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Input_cisd_sc2 is written by qp_edit

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This commit is contained in:
Anthony Scemama 2014-11-03 22:42:39 +01:00
parent a6d2892ab7
commit 323144e9e4
2 changed files with 29 additions and 3 deletions
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24
ocaml/Input_cisd_sc2.ml
View File

@ -10,6 +10,7 @@ module Cisd_sc2 : sig
} with sexp } with sexp
;; ;;
val read : unit -> t val read : unit -> t
val write : t -> unit
val to_string : t -> string val to_string : t -> string
val to_rst : t -> Rst_string.t val to_rst : t -> Rst_string.t
val of_rst : Rst_string.t -> t val of_rst : Rst_string.t -> t
@ -33,6 +34,11 @@ end = struct
|> Det_number_max.of_int |> Det_number_max.of_int
;; ;;
let write_n_det_max_cisd_sc2 n =
Det_number_max.to_int n
|> Ezfio.set_cisd_sc2_selected_n_det_max_cisd_sc2
;;
let read_pt2_max () = let read_pt2_max () =
if not (Ezfio.has_cisd_sc2_selected_pt2_max ()) then if not (Ezfio.has_cisd_sc2_selected_pt2_max ()) then
@ -44,6 +50,11 @@ end = struct
|> PT2_energy.of_float |> PT2_energy.of_float
;; ;;
let write_pt2_max p =
PT2_energy.to_float p
|> Ezfio.set_cisd_sc2_selected_pt2_max
;;
let read_do_pt2_end () = let read_do_pt2_end () =
if not (Ezfio.has_cisd_sc2_selected_do_pt2_end ()) then if not (Ezfio.has_cisd_sc2_selected_do_pt2_end ()) then
@ -54,6 +65,10 @@ end = struct
Ezfio.get_cisd_sc2_selected_do_pt2_end () Ezfio.get_cisd_sc2_selected_do_pt2_end ()
;; ;;
let write_do_pt2_end =
Ezfio.set_cisd_sc2_selected_do_pt2_end
;;
let read () = let read () =
{ n_det_max_cisd_sc2 = read_n_det_max_cisd_sc2 (); { n_det_max_cisd_sc2 = read_n_det_max_cisd_sc2 ();
@ -62,6 +77,15 @@ end = struct
} }
;; ;;
let write { n_det_max_cisd_sc2 ;
pt2_max ;
do_pt2_end ;
} =
write_n_det_max_cisd_sc2 n_det_max_cisd_sc2;
write_pt2_max pt2_max;
write_do_pt2_end do_pt2_end;
;;
let to_string b = let to_string b =
Printf.sprintf " Printf.sprintf "
n_det_max_cisd_sc2 = %s n_det_max_cisd_sc2 = %s

6
ocaml/qp_edit.ml
View File

@ -88,8 +88,10 @@ let set str s =
| Mo_basis -> | Mo_basis ->
| Electrons -> | Electrons ->
| Determinants -> | Determinants ->
| Cisd_sc2 ->
*) *)
| Cisd_sc2 ->
Input.Cisd_sc2.of_rst str
|> Input.Cisd_sc2.write
| Nuclei -> | Nuclei ->
Input.Nuclei.of_rst str Input.Nuclei.of_rst str
|> Input.Nuclei.write |> Input.Nuclei.write
@ -129,7 +131,6 @@ let run ezfio_filename =
Ao_basis ; Ao_basis ;
Mo_basis ; Mo_basis ;
Bielec_integrals ; Bielec_integrals ;
Cisd_sc2 ;
Determinants ; Determinants ;
Full_ci ; Full_ci ;
Hartree_fock ; Hartree_fock ;
@ -142,6 +143,7 @@ let run ezfio_filename =
let tasks = [ let tasks = [
Nuclei ; Nuclei ;
Bielec_integrals ; Bielec_integrals ;
Cisd_sc2 ;
] ]
in in