mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-16 17:28:32 +02:00
143 lines
3.5 KiB
OCaml
143 lines
3.5 KiB
OCaml
(* =~=~ *)
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(* Init *)
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(* =~=~ *)
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open Qptypes;;
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open Qputils;;
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open Sexplib.Std;;
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module Tc_scf : sig
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(* Generate type *)
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type t =
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{
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bi_ortho : bool;
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thresh_tcscf : Threshold.t;
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n_it_tcscf_max : Strictly_positive_int.t;
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} [@@deriving 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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(* Generate type *)
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type t =
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{
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bi_ortho : bool;
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thresh_tcscf : Threshold.t;
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n_it_tcscf_max : Strictly_positive_int.t;
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} [@@deriving sexp]
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;;
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let get_default = Qpackage.get_ezfio_default "tc_scf";;
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(* =~=~=~=~=~=~==~=~=~=~=~=~ *)
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(* Generate Special Function *)
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(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)
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(* Read snippet for bi_ortho *)
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let read_bi_ortho () =
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if not (Ezfio.has_tc_scf_bi_ortho ()) then
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get_default "bi_ortho"
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|> bool_of_string
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|> Ezfio.set_tc_scf_bi_ortho
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;
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Ezfio.get_tc_scf_bi_ortho ()
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;;
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(* Write snippet for bi_ortho *)
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let write_bi_ortho =
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Ezfio.set_tc_scf_bi_ortho
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;;
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(* Read snippet for n_it_tcscf_max *)
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let read_n_it_tcscf_max () =
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if not (Ezfio.has_tc_scf_n_it_tcscf_max ()) then
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get_default "n_it_tcscf_max"
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|> int_of_string
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|> Ezfio.set_tc_scf_n_it_tcscf_max
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;
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Ezfio.get_tc_scf_n_it_tcscf_max ()
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|> Strictly_positive_int.of_int
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;;
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(* Write snippet for n_it_tcscf_max *)
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let write_n_it_tcscf_max var =
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Strictly_positive_int.to_int var
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|> Ezfio.set_tc_scf_n_it_tcscf_max
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;;
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(* Read snippet for thresh_tcscf *)
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let read_thresh_tcscf () =
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if not (Ezfio.has_tc_scf_thresh_tcscf ()) then
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get_default "thresh_tcscf"
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|> float_of_string
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|> Ezfio.set_tc_scf_thresh_tcscf
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;
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Ezfio.get_tc_scf_thresh_tcscf ()
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|> Threshold.of_float
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;;
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(* Write snippet for thresh_tcscf *)
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let write_thresh_tcscf var =
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Threshold.to_float var
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|> Ezfio.set_tc_scf_thresh_tcscf
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;;
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(* =~=~=~=~=~=~=~=~=~=~=~=~ *)
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(* Generate Global Function *)
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(* =~=~=~=~=~=~=~=~=~=~=~=~ *)
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(* Read all *)
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let read() =
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Some
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{
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bi_ortho = read_bi_ortho ();
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thresh_tcscf = read_thresh_tcscf ();
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n_it_tcscf_max = read_n_it_tcscf_max ();
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}
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;;
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(* Write all *)
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let write{
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bi_ortho;
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thresh_tcscf;
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n_it_tcscf_max;
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} =
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write_bi_ortho bi_ortho;
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write_thresh_tcscf thresh_tcscf;
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write_n_it_tcscf_max n_it_tcscf_max;
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;;
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(* to_string*)
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let to_string b =
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Printf.sprintf "
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bi_ortho = %s
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thresh_tcscf = %s
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n_it_tcscf_max = %s
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"
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(string_of_bool b.bi_ortho)
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(Threshold.to_string b.thresh_tcscf)
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(Strictly_positive_int.to_string b.n_it_tcscf_max)
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;;
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(* to_rst*)
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let to_rst b =
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Printf.sprintf "
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If |true|, the MO basis is assumed to be bi-orthonormal ::
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bi_ortho = %s
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Threshold on the convergence of the Hartree Fock energy. ::
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thresh_tcscf = %s
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Maximum number of SCF iterations ::
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n_it_tcscf_max = %s
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"
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(string_of_bool b.bi_ortho)
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(Threshold.to_string b.thresh_tcscf)
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(Strictly_positive_int.to_string b.n_it_tcscf_max)
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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 |