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https://github.com/LCPQ/quantum_package
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Input_cisd_sc2 is written by qp_edit
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@ -9,7 +9,8 @@ module Cisd_sc2 : sig
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do_pt2_end : bool;
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} with sexp
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;;
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val read : unit -> t
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val read : unit -> t
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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
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@ -33,6 +34,11 @@ end = struct
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|> Det_number_max.of_int
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;;
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let write_n_det_max_cisd_sc2 n =
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Det_number_max.to_int n
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|> Ezfio.set_cisd_sc2_selected_n_det_max_cisd_sc2
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;;
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let read_pt2_max () =
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if not (Ezfio.has_cisd_sc2_selected_pt2_max ()) then
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@ -44,6 +50,11 @@ end = struct
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|> PT2_energy.of_float
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;;
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let write_pt2_max p =
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PT2_energy.to_float p
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|> Ezfio.set_cisd_sc2_selected_pt2_max
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;;
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let read_do_pt2_end () =
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if not (Ezfio.has_cisd_sc2_selected_do_pt2_end ()) then
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@ -54,6 +65,10 @@ end = struct
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Ezfio.get_cisd_sc2_selected_do_pt2_end ()
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;;
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let write_do_pt2_end =
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Ezfio.set_cisd_sc2_selected_do_pt2_end
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;;
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let read () =
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{ n_det_max_cisd_sc2 = read_n_det_max_cisd_sc2 ();
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@ -62,6 +77,15 @@ end = struct
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}
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;;
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let write { n_det_max_cisd_sc2 ;
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pt2_max ;
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do_pt2_end ;
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} =
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write_n_det_max_cisd_sc2 n_det_max_cisd_sc2;
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write_pt2_max pt2_max;
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write_do_pt2_end do_pt2_end;
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;;
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let to_string b =
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Printf.sprintf "
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n_det_max_cisd_sc2 = %s
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@ -88,8 +88,10 @@ let set str s =
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| Mo_basis ->
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| Electrons ->
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| Determinants ->
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| Cisd_sc2 ->
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*)
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| Cisd_sc2 ->
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Input.Cisd_sc2.of_rst str
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|> Input.Cisd_sc2.write
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| Nuclei ->
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Input.Nuclei.of_rst str
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|> Input.Nuclei.write
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@ -129,7 +131,6 @@ let run ezfio_filename =
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Ao_basis ;
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Mo_basis ;
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Bielec_integrals ;
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Cisd_sc2 ;
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Determinants ;
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Full_ci ;
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Hartree_fock ;
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@ -142,6 +143,7 @@ let run ezfio_filename =
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let tasks = [
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Nuclei ;
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Bielec_integrals ;
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Cisd_sc2 ;
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]
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in
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