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https://github.com/LCPQ/quantum_package
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Added read rst for Hartree-Fock.ml
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@ -11,6 +11,7 @@ module Hartree_fock : 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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{ n_it_scf_max : Strictly_positive_int.t;
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{ n_it_scf_max : Strictly_positive_int.t;
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@ -71,6 +72,22 @@ SCF convergence criterion (on energy) ::
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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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@ -83,6 +83,13 @@ let test_hf () =
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let b = Input.Hartree_fock.read ()
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let b = Input.Hartree_fock.read ()
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in
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in
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print_endline (Input.Hartree_fock.to_string b);
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print_endline (Input.Hartree_fock.to_string b);
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let rst = Input.Hartree_fock.to_rst b in
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let new_b = Input.Hartree_fock.of_rst rst in
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print_endline (Input.Hartree_fock.to_string b);
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if (b = new_b) then
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print_endline "OK"
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else
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print_endline "Failed in rst"
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;;
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;;
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let test_mo () =
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let test_mo () =
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@ -117,4 +124,4 @@ test_bielec_intergals ();;
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test_electrons();
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test_electrons();
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*)
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*)
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test_electrons();
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test_hf();
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