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83 lines
2.0 KiB
OCaml
83 lines
2.0 KiB
OCaml
open Util
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open Constants
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open Coordinate
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type t = {
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expo : float;
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norm_coef : float;
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norm_coef_scale : float array lazy_t;
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center : Coordinate.t;
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totAngMom : AngularMomentum.t;
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}
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module Am = AngularMomentum
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let compute_norm_coef alpha totAngMom =
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let atot =
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Am.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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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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else
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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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in
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let f a =
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expo *. (factor a)
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in f
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let make totAngMom center expo =
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let norm_coef_func =
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compute_norm_coef expo totAngMom
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in
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let norm_coef =
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norm_coef_func [| Am.to_int totAngMom ; 0 ; 0 |]
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in
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let powers =
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Am.zkey_array (Am.Singlet totAngMom)
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in
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let norm_coef_scale = lazy (
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Array.map (fun a ->
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(norm_coef_func (Zkey.to_int_array a)) /. norm_coef
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) powers )
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in
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{ expo ; norm_coef ; norm_coef_scale ; center ; totAngMom }
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let to_string s =
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let coord = s.center in
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Printf.sprintf "%1s %8.3f %8.3f %8.3f %16.8e" (Am.to_string s.totAngMom)
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(get X coord) (get Y coord) (get Z coord) s.expo
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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 expo x = x.expo
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let center x = x.center
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let totAngMom x = x.totAngMom
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let norm_coef x = x.norm_coef
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let norm_coef_scale x = Lazy.force x.norm_coef_scale
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let size_of_shell x = Array.length (norm_coef_scale x)
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