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67 lines
2.1 KiB
OCaml
67 lines
2.1 KiB
OCaml
open Util
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open Constants
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open Contracted_shell_type
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type t = Contracted_shell_type.t
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let size a = a.size
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let expo a i = a.expo.(i)
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let coef a i = a.coef.(i)
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let center a = a.center
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let totAngMom a = a.totAngMom
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let norm_coef a i = a.norm_coef.(i)
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let norm_coef_scale a = a.norm_coef_scale
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let index a = a.index
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let with_index = Contracted_shell_type.with_index
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let powers a = a.powers
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let to_string s =
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let coord =
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Coordinate.to_Bohr s.center
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in
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let open Printf in
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(match s.totAngMom with
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| Angular_momentum.S -> sprintf "%3d " (s.index+1)
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| _ -> sprintf "%3d-%-3d" (s.index+1) (s.index+(Array.length s.powers))
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) ^
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( sprintf "%1s %8.3f %8.3f %8.3f " (Angular_momentum.to_string s.totAngMom)
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(Coordinate.x coord) (Coordinate.y coord) (Coordinate.z coord) ) ^
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(Array.map2 (fun e c -> sprintf "%16.8e %16.8e" e c) s.expo s.coef
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|> Array.to_list |> String.concat (sprintf "\n%36s" " ") )
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(** Normalization coefficient of contracted function i, which depends on the
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exponent and the angular momentum. Two conventions can be chosen : a single
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normalisation factor for all functions of the class, or a coefficient which
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depends on the powers of x,y and z.
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Returns, for each contracted function, an array of functions taking as
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argument the [|x;y;z|] powers.
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*)
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let compute_norm_coef expo totAngMom =
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let atot =
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Angular_momentum.to_int totAngMom
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in
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let factor int_array =
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let dfa = Array.map (fun j ->
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( float_of_int (1 lsl j) *. fact j) /. fact (j+j)
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) int_array
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in
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sqrt (dfa.(0) *.dfa.(1) *. dfa.(2))
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in
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let expo =
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if atot mod 2 = 0 then
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Array.map (fun alpha ->
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let alpha_2 = alpha +. alpha in
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(alpha_2 *. pi_inv)**(0.75) *. (pow (alpha_2 +. alpha_2) (atot/2))
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) expo
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else
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Array.map (fun alpha ->
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let alpha_2 = alpha +. alpha in
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(alpha_2 *. pi_inv)**(0.75) *. sqrt (pow (alpha_2 +. alpha_2) atot)
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) expo
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in
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Array.map (fun x -> let f a = x *. (factor a) in f) expo
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let make = Contracted_shell_type.make
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