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Added AO_basis_name.t

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This commit is contained in:
Anthony Scemama 2014-11-16 18:24:20 +01:00
parent 72eddc47ec
commit a6fa9b1fb6
2 changed files with 8 additions and 7 deletions
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12
ocaml/Input_ao_basis.ml
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@ -4,7 +4,7 @@ open Core.Std;;
module Ao_basis : sig
type t =
{ ao_basis : string ;
{ ao_basis : AO_basis_name.t;
ao_num : AO_number.t ;
ao_prim_num : AO_prim_number.t array;
ao_prim_num_max : AO_prim_number.t;
@ -20,7 +20,7 @@ module Ao_basis : sig
val to_rst : t -> Rst_string.t
end = struct
type t =
{ ao_basis : string ;
{ ao_basis : AO_basis_name.t;
ao_num : AO_number.t ;
ao_prim_num : AO_prim_number.t array;
ao_prim_num_max : AO_prim_number.t;
@ -34,10 +34,8 @@ end = struct
let get_default = Qpackage.get_ezfio_default "ao_basis";;
let read_ao_basis () =
if not (Ezfio.has_ao_basis_ao_basis ()) then
Ezfio.set_ao_basis_ao_basis ""
;
Ezfio.get_ao_basis_ao_basis ()
|> AO_basis_name.of_string
;;
let read_ao_num () =
@ -171,7 +169,7 @@ Basis set ::
%s
======= ========= ===========
" b.ao_basis
" (AO_basis_name.to_string b.ao_basis)
(Basis.to_string short_basis
|> String.split ~on:'\n'
|> List.map ~f:(fun x-> " "^x)
@ -213,7 +211,7 @@ ao_coef = %s
ao_expo = %s
md5 = %s
"
b.ao_basis
(AO_basis_name.to_string b.ao_basis)
(AO_number.to_string b.ao_num)
(b.ao_prim_num |> Array.to_list |> List.map
~f:(AO_prim_number.to_string) |> String.concat ~sep:", " )

3
ocaml/qptypes_generator.ml
View File

@ -100,6 +100,9 @@ let input_data = "
* Rst_string : string
* AO_basis_name : string
assert (x <> \"\") ;
"
;;