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Thomas Applencourt 2015-03-30 10:48:52 +02:00
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ocaml/Input_full_ci.ml
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(* =~=~ *)
(* Init *)
(* =~=~ *)
open Qptypes;;
open Qputils;;
open Core.Std;;
module Full_ci : sig
(* Generate type *)
type t =
{
do_pt2_end : bool;
var_pt2_ratio : Normalized_float.t;
n_det_max_fci_property : Det_number_max.t;
n_det_max_fci : Det_number_max.t;
pt2_max : PT2_energy.t;
} with sexp
;;
val read : unit -> t option
val write : t-> unit
val to_string : t -> string
val to_rst : t -> Rst_string.t
val of_rst : Rst_string.t -> t option
end = struct
(* Generate type *)
type t =
{
do_pt2_end : bool;
var_pt2_ratio : Normalized_float.t;
n_det_max_fci_property : Det_number_max.t;
n_det_max_fci : Det_number_max.t;
pt2_max : PT2_energy.t;
} with sexp
;;
let get_default = Qpackage.get_ezfio_default "full_ci";;
(* =~=~=~=~=~=~==~=~=~=~=~=~ *)
(* Generate Special Function *)
(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)
(* Read snippet for do_pt2_end *)
let read_do_pt2_end () =
if not (Ezfio.has_full_ci_do_pt2_end ()) then
get_default "do_pt2_end"
|> Bool.of_string
|> Ezfio.set_full_ci_do_pt2_end
;
Ezfio.get_full_ci_do_pt2_end ()
;;
(* Write snippet for do_pt2_end *)
let write_do_pt2_end =
Ezfio.set_full_ci_do_pt2_end
;;
(* Read snippet for n_det_max_fci *)
let read_n_det_max_fci () =
if not (Ezfio.has_full_ci_n_det_max_fci ()) then
get_default "n_det_max_fci"
|> Int.of_string
|> Ezfio.set_full_ci_n_det_max_fci
;
Ezfio.get_full_ci_n_det_max_fci ()
|> Det_number_max.of_int
;;
(* Write snippet for n_det_max_fci *)
let write_n_det_max_fci var =
Det_number_max.to_int var
|> Ezfio.set_full_ci_n_det_max_fci
;;
(* Read snippet for n_det_max_fci_property *)
let read_n_det_max_fci_property () =
if not (Ezfio.has_full_ci_n_det_max_fci_property ()) then
get_default "n_det_max_fci_property"
|> Int.of_string
|> Ezfio.set_full_ci_n_det_max_fci_property
;
Ezfio.get_full_ci_n_det_max_fci_property ()
|> Det_number_max.of_int
;;
(* Write snippet for n_det_max_fci_property *)
let write_n_det_max_fci_property var =
Det_number_max.to_int var
|> Ezfio.set_full_ci_n_det_max_fci_property
;;
(* Read snippet for pt2_max *)
let read_pt2_max () =
if not (Ezfio.has_full_ci_pt2_max ()) then
get_default "pt2_max"
|> Float.of_string
|> Ezfio.set_full_ci_pt2_max
;
Ezfio.get_full_ci_pt2_max ()
|> PT2_energy.of_float
;;
(* Write snippet for pt2_max *)
let write_pt2_max var =
PT2_energy.to_float var
|> Ezfio.set_full_ci_pt2_max
;;
(* Read snippet for var_pt2_ratio *)
let read_var_pt2_ratio () =
if not (Ezfio.has_full_ci_var_pt2_ratio ()) then
get_default "var_pt2_ratio"
|> Float.of_string
|> Ezfio.set_full_ci_var_pt2_ratio
;
Ezfio.get_full_ci_var_pt2_ratio ()
|> Normalized_float.of_float
;;
(* Write snippet for var_pt2_ratio *)
let write_var_pt2_ratio var =
Normalized_float.to_float var
|> Ezfio.set_full_ci_var_pt2_ratio
;;
(* =~=~=~=~=~=~=~=~=~=~=~=~ *)
(* Generate Global Function *)
(* =~=~=~=~=~=~=~=~=~=~=~=~ *)
(* Read all *)
let read() =
Some
{
do_pt2_end = read_do_pt2_end ();
var_pt2_ratio = read_var_pt2_ratio ();
n_det_max_fci_property = read_n_det_max_fci_property ();
n_det_max_fci = read_n_det_max_fci ();
pt2_max = read_pt2_max ();
}
;;
(* Write all *)
let write{
do_pt2_end;
var_pt2_ratio;
n_det_max_fci_property;
n_det_max_fci;
pt2_max;
} =
write_do_pt2_end do_pt2_end;
write_var_pt2_ratio var_pt2_ratio;
write_n_det_max_fci_property n_det_max_fci_property;
write_n_det_max_fci n_det_max_fci;
write_pt2_max pt2_max;
;;
(* to_string*)
let to_string b =
Printf.sprintf "
do_pt2_end = %s
var_pt2_ratio = %s
n_det_max_fci_property = %s
n_det_max_fci = %s
pt2_max = %s
"
(Bool.to_string b.do_pt2_end)
(Normalized_float.to_string b.var_pt2_ratio)
(Det_number_max.to_string b.n_det_max_fci_property)
(Det_number_max.to_string b.n_det_max_fci)
(PT2_energy.to_string b.pt2_max)
;;
(* to_rst*)
let to_rst b =
Printf.sprintf "
If true, compute the PT2 at the end of the selection ::
do_pt2_end = %s
The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio ::
var_pt2_ratio = %s
Max number of determinants in the wave function when you select for a given property ::
n_det_max_fci_property = %s
Max number of determinants in the wave function ::
n_det_max_fci = %s
The selection process stops when the largest PT2 (for all the state) is lower
than pt2_max in absolute value ::
pt2_max = %s
"
(Bool.to_string b.do_pt2_end)
(Normalized_float.to_string b.var_pt2_ratio)
(Det_number_max.to_string b.n_det_max_fci_property)
(Det_number_max.to_string b.n_det_max_fci)
(PT2_energy.to_string b.pt2_max)
|> Rst_string.of_string
;;
include Generic_input_of_rst;;
let of_rst = of_rst t_of_sexp;;
end