mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
123 lines
3.4 KiB
OCaml
123 lines
3.4 KiB
OCaml
open Qptypes;;
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open Qputils;;
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open Core.Std;;
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module Ao_basis : sig
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type t
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val read : unit -> t
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val to_string : t -> string
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end = struct
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type t =
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{ ao_basis : string ;
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ao_num : AO_number.t ;
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ao_prim_num : Strictly_positive_int.t array;
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ao_prim_num_max : Strictly_positive_int.t;
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ao_nucl : Nucl_number.t array;
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ao_power : Symmetry.Xyz.t array;
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ao_coef : float array;
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ao_expo : Positive_float.t array;
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}
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;;
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let get_default = Qpackage.get_ezfio_default "ao_basis";;
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let read_ao_basis () =
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if not (Ezfio.has_ao_basis_ao_basis ()) then
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Ezfio.set_ao_basis_ao_basis ""
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;
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Ezfio.get_ao_basis_ao_basis ()
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;;
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let read_ao_num () =
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Ezfio.get_ao_basis_ao_num ()
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|> AO_number.of_int
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;;
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let read_ao_prim_num () =
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(Ezfio.get_ao_basis_ao_prim_num () ).Ezfio.data
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|> Ezfio.flattened_ezfio_data
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|> Array.map ~f:Strictly_positive_int.of_int
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;;
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let read_ao_prim_num_max () =
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(Ezfio.get_ao_basis_ao_prim_num () ).Ezfio.data
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|> Ezfio.flattened_ezfio_data
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|> Array.fold ~f:(fun x y -> if x>y then x else y) ~init:0
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|> Strictly_positive_int.of_int
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;;
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let read_ao_nucl () =
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(Ezfio.get_ao_basis_ao_nucl () ).Ezfio.data
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|> Ezfio.flattened_ezfio_data
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|> Array.map ~f:Nucl_number.of_int
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;;
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let read_ao_power () =
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let x = Ezfio.get_ao_basis_ao_power () in
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let dim = x.Ezfio.dim.(0) in
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let data = Ezfio.flattened_ezfio_data x.Ezfio.data in
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let result = Array.init dim ~f:(fun x -> "") in
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for i=1 to dim
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do
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if (data.(i-1) > 0) then
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result.(i-1) <- result.(i-1)^"x"^(Int.to_string data.(i-1));
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if (data.(dim+i-1) > 0) then
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result.(i-1) <- result.(i-1)^"y"^(Int.to_string data.(dim+i-1));
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if (data.(2*dim+i-1) > 0) then
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result.(i-1) <- result.(i-1)^"z"^(Int.to_string data.(2*dim+i-1));
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done;
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Array.map ~f:Symmetry.Xyz.of_string result
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;;
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let read_ao_coef () =
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(Ezfio.get_ao_basis_ao_coef () ).Ezfio.data
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|> Ezfio.flattened_ezfio_data
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;;
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let read_ao_expo () =
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(Ezfio.get_ao_basis_ao_expo () ).Ezfio.data
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|> Ezfio.flattened_ezfio_data
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|> Array.map ~f:Positive_float.of_float
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;;
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let read () =
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{ ao_basis = read_ao_basis ();
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ao_num = read_ao_num () ;
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ao_prim_num = read_ao_prim_num ();
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ao_prim_num_max = read_ao_prim_num_max ();
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ao_nucl = read_ao_nucl ();
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ao_power = read_ao_power ();
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ao_coef = read_ao_coef () ;
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ao_expo = read_ao_expo () ;
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}
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;;
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let to_string b =
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Printf.sprintf "
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ao_basis = \"%s\"
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ao_num = %s
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ao_prim_num = %s
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ao_prim_num_max = %s
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ao_nucl = %s
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ao_power = %s
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ao_coef = %s
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ao_expo = %s
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"
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b.ao_basis
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(AO_number.to_string b.ao_num)
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(b.ao_prim_num |> Array.to_list |> List.map
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~f:(Strictly_positive_int.to_string) |> String.concat ~sep:", " )
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(Strictly_positive_int.to_string b.ao_prim_num_max)
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(b.ao_nucl |> Array.to_list |> List.map ~f:Nucl_number.to_string |>
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String.concat ~sep:", ")
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(b.ao_power |> Array.to_list |> List.map ~f:(fun x->
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"("^(Symmetry.Xyz.to_string x)^")" )|> String.concat ~sep:", ")
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(b.ao_coef |> Array.to_list |> List.map ~f:Float.to_string
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|> String.concat ~sep:", ")
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(b.ao_expo |> Array.to_list |> List.map ~f:Positive_float.to_string
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|> String.concat ~sep:", ")
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end
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