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Added Full_CI to qp_edit

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This commit is contained in:
Anthony Scemama 2014-11-12 10:27:04 +01:00
parent 915aae403d
commit fbebdca621
2 changed files with 30 additions and 3 deletions
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25
ocaml/Input_full_ci.ml
View File

@ -10,6 +10,7 @@ module Full_ci : 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_fci ndet =
Det_number_max.to_int ndet
|> Ezfio.set_full_ci_n_det_max_fci
;;
let read_pt2_max () = let read_pt2_max () =
if not (Ezfio.has_full_ci_pt2_max ()) then if not (Ezfio.has_full_ci_pt2_max ()) then
get_default "pt2_max" get_default "pt2_max"
@ -43,6 +49,11 @@ end = struct
|> PT2_energy.of_float |> PT2_energy.of_float
;; ;;
let write_pt2_max pt2_max =
PT2_energy.to_float pt2_max
|> Ezfio.set_full_ci_pt2_max
;;
let read_do_pt2_end () = let read_do_pt2_end () =
if not (Ezfio.has_full_ci_do_pt2_end ()) then if not (Ezfio.has_full_ci_do_pt2_end ()) then
get_default "do_pt2_end" get_default "do_pt2_end"
@ -52,6 +63,10 @@ end = struct
Ezfio.get_full_ci_do_pt2_end () Ezfio.get_full_ci_do_pt2_end ()
;; ;;
let write_do_pt2_end =
Ezfio.set_full_ci_do_pt2_end
;;
let read () = let read () =
{ n_det_max_fci = read_n_det_max_fci (); { n_det_max_fci = read_n_det_max_fci ();
@ -60,6 +75,16 @@ end = struct
} }
;; ;;
let write { n_det_max_fci ;
pt2_max ;
do_pt2_end ;
} =
write_n_det_max_fci n_det_max_fci;
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_fci = %s n_det_max_fci = %s

6
ocaml/qp_edit.ml
View File

@ -83,10 +83,12 @@ let set str s =
in in
match s with match s with
(* (*
| Full_ci ->
| Hartree_fock -> | Hartree_fock ->
| Mo_basis -> | Mo_basis ->
*) *)
| Full_ci ->
Input.Full_ci.of_rst str
|> Input.Full_ci.write
| Electrons -> | Electrons ->
Input.Electrons.of_rst str Input.Electrons.of_rst str
|> Input.Electrons.write |> Input.Electrons.write
@ -132,7 +134,6 @@ let run ezfio_filename =
List.map ~f:get [ List.map ~f:get [
Ao_basis ; Ao_basis ;
Mo_basis ; Mo_basis ;
Full_ci ;
Hartree_fock ; Hartree_fock ;
]) ])
in in
@ -144,6 +145,7 @@ let run ezfio_filename =
Nuclei ; Nuclei ;
Electrons ; Electrons ;
Bielec_integrals ; Bielec_integrals ;
Full_ci ;
Cisd_sc2 ; Cisd_sc2 ;
Determinants ; Determinants ;
] ]