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mirror of https://github.com/LCPQ/quantum_package synced 2024-11-12 17:13:54 +01:00

Added Input_nuclei.ml

This commit is contained in:
Anthony Scemama 2014-10-24 00:42:07 +02:00
parent 708698018d
commit 8531d9c9a1
3 changed files with 95 additions and 1 deletions

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@ -13,5 +13,6 @@ include Input_electrons;;
include Input_full_ci;;
include Input_hartree_fock;;
include Input_mo_basis;;
include Input_nuclei;;

85
ocaml/Input_nuclei.ml Normal file
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@ -0,0 +1,85 @@
open Qptypes;;
open Qputils;;
open Core.Std;;
module Nuclei : sig
type t =
{ nucl_num : Nucl_number.t ;
nucl_label : Element.t array;
nucl_charge : Charge.t array;
nucl_coord : Point3d.t array;
}
;;
val read : unit -> t
val to_string : t -> string
end = struct
type t =
{ nucl_num : Nucl_number.t ;
nucl_label : Element.t array;
nucl_charge : Charge.t array;
nucl_coord : Point3d.t array;
}
;;
let get_default = Qpackage.get_ezfio_default "nuclei";;
let read_nucl_num () =
Ezfio.get_nuclei_nucl_num ()
|> Nucl_number.of_int
;;
let read_nucl_label () =
(Ezfio.get_nuclei_nucl_label ()).Ezfio.data
|> Ezfio.flattened_ezfio_data
|> Array.map ~f:Element.of_string
;;
let read_nucl_charge () =
(Ezfio.get_nuclei_nucl_charge () ).Ezfio.data
|> Ezfio.flattened_ezfio_data
|> Array.map ~f:Charge.of_float
;;
let read_nucl_coord () =
let nucl_num = Nucl_number.to_int (read_nucl_num ()) in
let raw_data =
(Ezfio.get_nuclei_nucl_coord() ).Ezfio.data
|> Ezfio.flattened_ezfio_data
in
let zero = Point3d.of_string Units.Bohr "0. 0. 0." in
let result = Array.create nucl_num zero in
for i=0 to (nucl_num-1)
do
result.(i) <- Point3d.({ x=raw_data.(i);
y=raw_data.(nucl_num+i);
z=raw_data.(2*nucl_num+i); });
done;
result
;;
let read () =
{ nucl_num = read_nucl_num ();
nucl_label = read_nucl_label () ;
nucl_charge = read_nucl_charge ();
nucl_coord = read_nucl_coord ();
}
;;
let to_string b =
Printf.sprintf "
nucl_num = %s
nucl_label = %s
nucl_charge = %s
nucl_coord = %s
"
(Nucl_number.to_string b.nucl_num)
(b.nucl_label |> Array.to_list |> List.map
~f:(Element.to_string) |> String.concat ~sep:", " )
(b.nucl_charge |> Array.to_list |> List.map
~f:(Charge.to_string) |> String.concat ~sep:", " )
(b.nucl_coord |> Array.to_list |> List.map
~f:(Point3d.to_string Units.Bohr) |> String.concat ~sep:"\n" )
end

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@ -68,6 +68,13 @@ let test_mo () =
print_endline (Input.Mo_basis.to_string b);
;;
let test_nucl () =
Ezfio.set_file "F2.ezfio" ;
let b = Input.Nuclei.read ()
in
print_endline (Input.Nuclei.to_string b);
;;
(*
test_hf ();;
test_ao ();;
@ -76,5 +83,6 @@ test_bitmasks ();
test_cis ();
test_dets ();
test_cisd_sc2 ();
*)
test_mo ();;
*)
test_nucl ();