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https://github.com/LCPQ/quantum_package
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Input_cisd_sc2 reads rst
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@ -12,6 +12,7 @@ module Cisd_sc2 : sig
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val read : unit -> t
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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
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end = struct
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type t =
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{ n_det_max_cisd_sc2 : Det_number_max.t;
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@ -91,6 +92,24 @@ Compute E(PT2) at the end ::
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(PT2_energy.to_string b.pt2_max)
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(Bool.to_string b.do_pt2_end)
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|> Rst_string.of_string
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;;
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let of_rst s =
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let s = Rst_string.to_string s
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|> String.split ~on:'\n'
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|> List.filter ~f:(fun line ->
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String.contains line '=')
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|> List.map ~f:(fun line ->
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"("^(
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String.tr line ~target:'=' ~replacement:' '
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)^")" )
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|> String.concat
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in
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Sexp.of_string ("("^s^")")
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|> t_of_sexp
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;;
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end
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@ -49,6 +49,13 @@ let test_cisd_sc2 () =
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let b = Input.Cisd_sc2.read ()
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in
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print_endline (Input.Cisd_sc2.to_string b);
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let rst = Input.Cisd_sc2.to_rst b in
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let b2 = Input.Cisd_sc2.of_rst rst in
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if (b = b2) then
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print_endline "OK"
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else
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print_endline "rst failed";
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;;
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let test_electrons () =
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@ -102,5 +109,5 @@ test_mo ();;
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test_nucl ();
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test_bielec_intergals ();;
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*)
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test_bielec_intergals ();;
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test_cisd_sc2 ();
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