mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-18 11:15:28 +02:00
129 lines
2.8 KiB
OCaml
129 lines
2.8 KiB
OCaml
open Qptypes;;
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open Qputils;;
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open Core.Std;;
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module Hartree_fock : sig
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type t =
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{ n_it_scf_max : Strictly_positive_int.t;
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thresh_scf : Threshold.t;
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guess : MO_guess.t;
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} with 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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type t =
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{ n_it_scf_max : Strictly_positive_int.t;
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thresh_scf : Threshold.t;
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guess : MO_guess.t;
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} with sexp
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;;
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let get_default = Qpackage.get_ezfio_default "hartree_fock";;
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let read_n_it_scf_max () =
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if not (Ezfio.has_hartree_fock_n_it_scf_max ()) then
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get_default "n_it_scf_max"
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|> Int.of_string
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|> Ezfio.set_hartree_fock_n_it_scf_max
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;
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Ezfio.get_hartree_fock_n_it_scf_max ()
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|> Strictly_positive_int.of_int
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;;
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let write_n_it_scf_max n_it_scf_max =
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Strictly_positive_int.to_int n_it_scf_max
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|> Ezfio.set_hartree_fock_n_it_scf_max
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;;
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let read_thresh_scf () =
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if not (Ezfio.has_hartree_fock_thresh_scf()) then
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get_default "thresh_scf"
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|> Float.of_string
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|> Ezfio.set_hartree_fock_thresh_scf
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;
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Ezfio.get_hartree_fock_thresh_scf ()
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|> Threshold.of_float
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;;
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let write_thresh_scf thresh_scf =
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Threshold.to_float thresh_scf
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|> Ezfio.set_hartree_fock_thresh_scf
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;;
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let read_guess () =
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if not (Ezfio.has_hartree_fock_guess ()) then
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get_default "guess"
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|> String.strip ~drop:(fun x -> x = '"')
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|> Ezfio.set_hartree_fock_guess
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;
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Ezfio.get_hartree_fock_guess ()
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|> MO_guess.of_string
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;;
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let write_guess guess =
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MO_guess.to_string guess
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|> Ezfio.set_hartree_fock_guess
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;;
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let read () =
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Some
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{ n_it_scf_max = read_n_it_scf_max ();
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thresh_scf = read_thresh_scf ();
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guess = read_guess ();
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}
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;;
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let write { n_it_scf_max ;
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thresh_scf ;
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guess ;
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} =
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write_n_it_scf_max n_it_scf_max;
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write_thresh_scf thresh_scf;
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write_guess guess
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;;
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let to_string b =
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Printf.sprintf "
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n_it_scf_max = %s
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thresh_scf = %s
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guess = %s
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"
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(Strictly_positive_int.to_string b.n_it_scf_max)
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(Threshold.to_string b.thresh_scf)
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(MO_guess.to_string b.guess)
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;;
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let to_rst b =
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Printf.sprintf "
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Type of MO guess [ Huckel | HCore ] ::
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guess = %s
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Max number of SCF iterations ::
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n_it_scf_max = %s
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SCF convergence criterion (on energy) ::
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thresh_scf = %s
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"
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(MO_guess.to_string b.guess)
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(Strictly_positive_int.to_string b.n_it_scf_max)
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(Threshold.to_string b.thresh_scf)
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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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