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Added Hartree_fock to qp_edit

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This commit is contained in:
Anthony Scemama 2014-11-12 10:34:54 +01:00
parent fbebdca621
commit 8e55dc9f33
2 changed files with 29 additions and 6 deletions
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27
ocaml/Input_hartree_fock.ml
View File

@ -8,7 +8,8 @@ module Hartree_fock : sig
thresh_scf : Threshold.t; thresh_scf : Threshold.t;
} 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
@ -31,14 +32,25 @@ end = struct
|> Strictly_positive_int.of_int |> Strictly_positive_int.of_int
;; ;;
let read_thresh_scf() = let write_n_it_scf_max n_it_scf_max =
Strictly_positive_int.to_int n_it_scf_max
|> Ezfio.set_hartree_fock_n_it_scf_max
;;
let read_thresh_scf () =
if not (Ezfio.has_hartree_fock_thresh_scf()) then if not (Ezfio.has_hartree_fock_thresh_scf()) then
get_default "thresh_scf" get_default "thresh_scf"
|> Float.of_string |> Float.of_string
|> Ezfio.set_hartree_fock_thresh_scf |> Ezfio.set_hartree_fock_thresh_scf
; ;
Ezfio.get_hartree_fock_thresh_scf () Ezfio.get_hartree_fock_thresh_scf ()
|> Threshold.of_float ;; |> Threshold.of_float
;;
let write_thresh_scf thresh_scf =
Threshold.to_float thresh_scf
|> Ezfio.set_hartree_fock_thresh_scf
;;
let read () = let read () =
@ -47,6 +59,15 @@ end = struct
} }
;; ;;
let write { n_it_scf_max ;
thresh_scf ;
} =
write_n_it_scf_max n_it_scf_max;
write_thresh_scf thresh_scf
;;
let to_string b = let to_string b =
Printf.sprintf " Printf.sprintf "
n_it_scf_max = %s n_it_scf_max = %s

8
ocaml/qp_edit.ml
View File

@ -83,9 +83,11 @@ let set str s =
in in
match s with match s with
(* (*
| Hartree_fock ->
| Mo_basis -> | Mo_basis ->
*) *)
| Hartree_fock ->
Input.Hartree_fock.of_rst str
|> Input.Hartree_fock.write
| Full_ci -> | Full_ci ->
Input.Full_ci.of_rst str Input.Full_ci.of_rst str
|> Input.Full_ci.write |> Input.Full_ci.write
@ -134,7 +136,6 @@ let run ezfio_filename =
List.map ~f:get [ List.map ~f:get [
Ao_basis ; Ao_basis ;
Mo_basis ; Mo_basis ;
Hartree_fock ;
]) ])
in in
String.concat output String.concat output
@ -145,8 +146,9 @@ let run ezfio_filename =
Nuclei ; Nuclei ;
Electrons ; Electrons ;
Bielec_integrals ; Bielec_integrals ;
Full_ci ; Hartree_fock ;
Cisd_sc2 ; Cisd_sc2 ;
Full_ci ;
Determinants ; Determinants ;
] ]
in in