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Fixed OCaml

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This commit is contained in:
Anthony Scemama 2019-12-02 23:53:10 +01:00
parent eb3a8a679c
commit ff209ff451
1 changed files with 48 additions and 39 deletions
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49
ocaml/Input_mo_basis.ml
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@ -10,7 +10,7 @@ module Mo_basis : sig
mo_class : MO_class.t array; mo_class : MO_class.t array;
mo_occ : MO_occ.t array; mo_occ : MO_occ.t array;
mo_coef : (MO_coef.t array) array; mo_coef : (MO_coef.t array) array;
mo_coef_imag : (MO_coef.t array) array; mo_coef_imag : (MO_coef.t array) array option;
ao_md5 : MD5.t; ao_md5 : MD5.t;
} [@@deriving sexp] } [@@deriving sexp]
val read : unit -> t option val read : unit -> t option
@ -25,7 +25,7 @@ end = struct
mo_class : MO_class.t array; mo_class : MO_class.t array;
mo_occ : MO_occ.t array; mo_occ : MO_occ.t array;
mo_coef : (MO_coef.t array) array; mo_coef : (MO_coef.t array) array;
mo_coef_imag : (MO_coef.t array) array; mo_coef_imag : (MO_coef.t array) array option;
ao_md5 : MD5.t; ao_md5 : MD5.t;
} [@@deriving sexp] } [@@deriving sexp]
let get_default = Qpackage.get_ezfio_default "mo_basis" let get_default = Qpackage.get_ezfio_default "mo_basis"
@ -40,16 +40,17 @@ end = struct
let reorder b ordering = let reorder b ordering =
{ b with { b with
mo_coef = mo_coef = Array.map (fun mo ->
Array.map (fun mo ->
Array.init (Array.length mo) Array.init (Array.length mo)
(fun i -> mo.(ordering.(i))) (fun i -> mo.(ordering.(i)))
) b.mo_coef ; ) b.mo_coef ;
mo_coef_imag = mo_coef_imag =
Array.map (fun mo -> match b.mo_coef_imag with
| None -> None
| Some x -> Some ( Array.map (fun mo ->
Array.init (Array.length mo) Array.init (Array.length mo)
(fun i -> mo.(ordering.(i))) (fun i -> mo.(ordering.(i)))
) b.mo_coef_imag ) x )
} }
let read_ao_md5 () = let read_ao_md5 () =
@ -130,15 +131,18 @@ end = struct
) )
let read_mo_coef_imag () = let read_mo_coef_imag () =
let a = Ezfio.get_mo_basis_mo_coef_imag () if Ezfio.has_mo_basis_mo_coef_imag () then
let a =
Ezfio.get_mo_basis_mo_coef_imag ()
|> Ezfio.flattened_ezfio |> Ezfio.flattened_ezfio
|> Array.map MO_coef.of_float |> Array.map MO_coef.of_float
in in
let mo_num = read_mo_num () |> MO_number.to_int in let mo_num = read_mo_num () |> MO_number.to_int in
let ao_num = (Array.length a)/mo_num in let ao_num = (Array.length a)/mo_num in
Array.init mo_num (fun j -> Some (Array.init mo_num (fun j ->
Array.sub a (j*ao_num) (ao_num) Array.sub a (j*ao_num) (ao_num)
) ) )
else None
let read () = let read () =
@ -266,12 +270,12 @@ mo_coef = %s
let write_mo_num n = let write_mo_num n =
MO_number.to_int n MO_number.to_int n
|> Ezfio.set_mo_basis_mo_num |> Ezfio.set_mo_basis_mo_num
;;
let write_mo_label a = let write_mo_label a =
MO_label.to_string a MO_label.to_string a
|> Ezfio.set_mo_basis_mo_label |> Ezfio.set_mo_basis_mo_label
;;
let write_mo_class a = let write_mo_class a =
let mo_num = Array.length a in let mo_num = Array.length a in
@ -279,7 +283,7 @@ mo_coef = %s
|> Array.to_list |> Array.to_list
in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data
|> Ezfio.set_mo_basis_mo_class |> Ezfio.set_mo_basis_mo_class
;;
let write_mo_occ a = let write_mo_occ a =
let mo_num = Array.length a in let mo_num = Array.length a in
@ -287,12 +291,12 @@ mo_coef = %s
|> Array.to_list |> Array.to_list
in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data
|> Ezfio.set_mo_basis_mo_occ |> Ezfio.set_mo_basis_mo_occ
;;
let write_md5 a = let write_md5 a =
MD5.to_string a MD5.to_string a
|> Ezfio.set_mo_basis_ao_md5 |> Ezfio.set_mo_basis_ao_md5
;;
let write_mo_coef a = let write_mo_coef a =
let mo_num = Array.length a in let mo_num = Array.length a in
@ -303,10 +307,14 @@ mo_coef = %s
|> Array.to_list |> Array.to_list
|> List.concat |> List.concat
in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; mo_num |] ~data in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; mo_num |] ~data
|> Ezfio.set_mo_basis_mo_coef; |> Ezfio.set_mo_basis_mo_coef
;;
let write_mo_coef_imag a = let write_mo_coef_imag a =
match a with
| None -> ()
| Some a ->
begin
let mo_num = Array.length a in let mo_num = Array.length a in
let ao_num = Array.length a.(0) in let ao_num = Array.length a.(0) in
let data = let data =
@ -315,8 +323,9 @@ mo_coef = %s
|> Array.to_list |> Array.to_list
|> List.concat |> List.concat
in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; mo_num |] ~data in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; mo_num |] ~data
|> Ezfio.set_mo_basis_mo_coef_imag; |> Ezfio.set_mo_basis_mo_coef_imag
;; end
let write let write
{ mo_num : MO_number.t ; { mo_num : MO_number.t ;
@ -324,7 +333,7 @@ mo_coef = %s
mo_class : MO_class.t array; mo_class : MO_class.t array;
mo_occ : MO_occ.t array; mo_occ : MO_occ.t array;
mo_coef : (MO_coef.t array) array; mo_coef : (MO_coef.t array) array;
mo_coef_imag : (MO_coef.t array) array; mo_coef_imag : (MO_coef.t array) array option;
ao_md5 : MD5.t; ao_md5 : MD5.t;
} = } =
write_mo_num mo_num; write_mo_num mo_num;
@ -334,7 +343,7 @@ mo_coef = %s
write_mo_coef mo_coef; write_mo_coef mo_coef;
write_mo_coef_imag mo_coef_imag; write_mo_coef_imag mo_coef_imag;
write_md5 ao_md5 write_md5 ao_md5
;;
end end