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https://github.com/QuantumPackage/qp2.git
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87 lines
1.7 KiB
OCaml
87 lines
1.7 KiB
OCaml
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(* =~=~ *)
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(* Init *)
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(* =~=~ *)
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open Qptypes;;
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open Qputils;;
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open Sexplib.Std;;
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module Bi_ortho_mos : sig
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(* Generate type *)
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type t =
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{
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bi_ortho : bool;
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} [@@deriving sexp]
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;;
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val read : unit -> t option
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val write : t-> unit
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val to_string : t -> string
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val to_rst : t -> Rst_string.t
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val of_rst : Rst_string.t -> t option
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end = struct
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(* Generate type *)
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type t =
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{
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bi_ortho : bool;
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} [@@deriving sexp]
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;;
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let get_default = Qpackage.get_ezfio_default "bi_ortho_mos";;
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(* =~=~=~=~=~=~==~=~=~=~=~=~ *)
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(* Generate Special Function *)
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(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)
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(* Read snippet for bi_ortho *)
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let read_bi_ortho () =
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if not (Ezfio.has_bi_ortho_mos_bi_ortho ()) then
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get_default "bi_ortho"
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|> bool_of_string
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|> Ezfio.set_bi_ortho_mos_bi_ortho
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;
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Ezfio.get_bi_ortho_mos_bi_ortho ()
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;;
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(* Write snippet for bi_ortho *)
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let write_bi_ortho =
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Ezfio.set_bi_ortho_mos_bi_ortho
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;;
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(* =~=~=~=~=~=~=~=~=~=~=~=~ *)
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(* Generate Global Function *)
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(* =~=~=~=~=~=~=~=~=~=~=~=~ *)
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(* Read all *)
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let read() =
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Some
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{
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bi_ortho = read_bi_ortho ();
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}
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;;
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(* Write all *)
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let write{
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bi_ortho;
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} =
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write_bi_ortho bi_ortho;
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;;
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(* to_string*)
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let to_string b =
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Printf.sprintf "
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bi_ortho = %s
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"
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(string_of_bool b.bi_ortho)
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;;
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(* to_rst*)
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let to_rst b =
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Printf.sprintf "
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If |true|, the MO basis is assumed to be bi-orthonormal ::
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bi_ortho = %s
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"
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(string_of_bool b.bi_ortho)
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|> Rst_string.of_string
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;;
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include Generic_input_of_rst;;
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let of_rst = of_rst t_of_sexp;;
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end
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