mirror of https://gitlab.com/scemama/QCaml.git
103 lines
3.1 KiB
OCaml
103 lines
3.1 KiB
OCaml
open Util
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type t = {
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expo : float;
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expo_inv : float;
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center_ab: Coordinate.t;
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center_a : Coordinate.t;
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center : Coordinate.t;
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norm_sq : float;
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norm : float;
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coef : float;
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norm_fun : int array -> int array -> float;
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i : int;
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j : int;
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}
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exception Null_contribution
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let create_array ?cutoff p_a p_b =
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let cutoff, log_cutoff =
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match cutoff with
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| None -> -1., max_float
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| Some cutoff -> cutoff, -. (log cutoff)
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in
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let center_ab = Coordinate.(
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Contracted_shell.center p_a |- Contracted_shell.center p_b )
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in
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let norm_sq =
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Coordinate.dot center_ab center_ab
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in
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Array.init (Contracted_shell.size p_a) (fun i ->
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let p_a_expo_center = Coordinate.(
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Contracted_shell.expo p_a i |. Contracted_shell.center p_a )
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in
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let f1 =
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Contracted_shell.norm_coef p_a i
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in
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Array.init (Contracted_shell.size p_b) (fun j ->
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try
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if Contracted_shell.center p_a = Contracted_shell.center p_b &&
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((Angular_momentum.to_int @@ Contracted_shell.totAngMom p_a) +
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(Angular_momentum.to_int @@ Contracted_shell.totAngMom p_b)) land 1 = 1
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then
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raise Null_contribution;
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let f2 =
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Contracted_shell.norm_coef p_b j
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in
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let norm_fun a b =
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f1 a *. f2 b
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in
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let norm =
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norm_fun
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[| Angular_momentum.to_int @@ Contracted_shell.totAngMom p_a ; 0 ; 0 |]
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[| Angular_momentum.to_int @@ Contracted_shell.totAngMom p_b ; 0 ; 0 |]
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in
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if (norm < cutoff) then
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raise Null_contribution;
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let p_b_expo_center = Coordinate.(
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Contracted_shell.expo p_b j |. Contracted_shell.center p_b )
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in
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let expo = Contracted_shell.(expo p_a i +. expo p_b j) in
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let expo_inv = 1. /. expo in
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let center = Coordinate.(
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expo_inv |. (p_a_expo_center |+ p_b_expo_center ) )
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in
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let argexpo =
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Contracted_shell.(expo p_a i *. expo p_b j) *. norm_sq *. expo_inv
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in
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if (argexpo > log_cutoff) then
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raise Null_contribution;
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let g =
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(pi *. expo_inv)**(1.5) *. exp(-. argexpo)
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in
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let norm_inv = 1./.norm in
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let norm_fun a b =
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norm_inv *. norm_fun a b
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in
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let coef =
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norm *. Contracted_shell.(coef p_a i *. coef p_b j) *. g
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in
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if (abs_float coef < cutoff) then
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raise Null_contribution;
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let center_a =
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Coordinate.(center |- Contracted_shell.center p_a)
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in
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Some { i ; j ; norm_fun ; norm ; coef ; expo ; expo_inv ; center ; center_a ; center_ab ; norm_sq }
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with
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| Null_contribution -> None
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)
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)
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|> Array.to_list
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|> Array.concat
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|> Array.to_list
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|> List.filter (function Some _ -> true | None -> false)
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|> List.map (function Some x -> x | None -> assert false)
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|> Array.of_list
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open Util
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