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Input.Bielec_integrals reads rst
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commit
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@ -16,6 +16,7 @@ module Bielec_integrals : sig
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val read : unit -> t
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val read : unit -> t
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val to_string : t -> string
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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 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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end = struct
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type t =
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type t =
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{ read_ao_integrals : bool;
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{ read_ao_integrals : bool;
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@ -165,6 +166,21 @@ Direct calculation of integrals ::
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|> Rst_string.of_string
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|> Rst_string.of_string
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;;
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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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end
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@ -15,6 +15,12 @@ let test_bielec_intergals () =
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let output = Input.Bielec_integrals.to_string b
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let output = Input.Bielec_integrals.to_string b
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in
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in
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print_endline output;
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print_endline output;
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let rst = Input.Bielec_integrals.to_rst b in
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let b2 = Input.Bielec_integrals.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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;;
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let test_bitmasks () =
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let test_bitmasks () =
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@ -87,7 +93,6 @@ let test_nucl () =
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(*
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(*
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test_ao ();;
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test_ao ();;
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test_bielec_intergals ();;
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test_bitmasks ();
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test_bitmasks ();
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test_cis ();
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test_cis ();
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test_cisd_sc2 ();
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test_cisd_sc2 ();
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@ -95,6 +100,7 @@ test_dets ();
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test_hf ();;
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test_hf ();;
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test_mo ();;
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test_mo ();;
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test_nucl ();
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test_nucl ();
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test_bielec_intergals ();;
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*)
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*)
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test_nucl();;
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test_bielec_intergals ();;
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