mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-06-19 19:52:06 +02:00
104 lines
3.6 KiB
OCaml
104 lines
3.6 KiB
OCaml
open Util
|
|
|
|
type t = {
|
|
expo : float;
|
|
expo_inv : float;
|
|
center_ab: float array;
|
|
center : float array;
|
|
norm_sq : float;
|
|
norm : float;
|
|
coef : float;
|
|
norm_fun : int array -> int array -> float;
|
|
i : int;
|
|
j : int;
|
|
}
|
|
|
|
exception Null_contribution
|
|
|
|
let create_array ?(cutoff=0.) p_a p_b =
|
|
let log_cutoff =
|
|
if (cutoff = 0.) then infinity
|
|
else -. (log cutoff)
|
|
in
|
|
|
|
let x_a = Coordinate.x p_a.Contracted_shell.center
|
|
and y_a = Coordinate.y p_a.Contracted_shell.center
|
|
and z_a = Coordinate.z p_a.Contracted_shell.center
|
|
and x_b = Coordinate.x p_b.Contracted_shell.center
|
|
and y_b = Coordinate.y p_b.Contracted_shell.center
|
|
and z_b = Coordinate.z p_b.Contracted_shell.center
|
|
in
|
|
(*
|
|
match p_a.Contracted_shell.center, p_b.Contracted_shell.center with
|
|
| [|x_a; y_a; z_a|], [|x_b; y_b; z_b|] ->
|
|
*)
|
|
let center_ab =
|
|
Coordinate.(p_a.Contracted_shell.center |- p_b.Contracted_shell.center)
|
|
in
|
|
let norm_sq =
|
|
Coordinate.dot center_ab center_ab
|
|
in
|
|
Array.init p_a.Contracted_shell.size (fun i ->
|
|
let p_a_expo_center =
|
|
[| p_a.Contracted_shell.expo.(i) *. x_a ; p_a.Contracted_shell.expo.(i) *. y_a ; p_a.Contracted_shell.expo.(i) *. z_a |]
|
|
in
|
|
|
|
Array.init p_b.Contracted_shell.size (fun j ->
|
|
try
|
|
let f1 =
|
|
p_a.Contracted_shell.norm_coef.(i)
|
|
in
|
|
let f2 =
|
|
p_b.Contracted_shell.norm_coef.(j)
|
|
in
|
|
let norm_fun a b =
|
|
f1 a *. f2 b
|
|
in
|
|
let norm =
|
|
norm_fun
|
|
[| Angular_momentum.to_int p_a.Contracted_shell.totAngMom ; 0 ; 0 |]
|
|
[| Angular_momentum.to_int p_b.Contracted_shell.totAngMom ; 0 ; 0 |]
|
|
in
|
|
if (norm < cutoff) then
|
|
raise Null_contribution;
|
|
let p_b_expo_center =
|
|
[| p_b.Contracted_shell.expo.(j) *. x_b ; p_b.Contracted_shell.expo.(j) *. y_b ; p_b.Contracted_shell.expo.(j) *. z_b |]
|
|
in
|
|
let expo = p_a.Contracted_shell.expo.(i) +. p_b.Contracted_shell.expo.(j) in
|
|
let expo_inv = 1. /. expo in
|
|
let center =
|
|
[| (p_a_expo_center.(0) +. p_b_expo_center.(0)) *. expo_inv;
|
|
(p_a_expo_center.(1) +. p_b_expo_center.(1)) *. expo_inv;
|
|
(p_a_expo_center.(2) +. p_b_expo_center.(2)) *. expo_inv |]
|
|
in
|
|
let argexpo =
|
|
p_a.Contracted_shell.expo.(i) *. p_b.Contracted_shell.expo.(j)
|
|
*. norm_sq *. expo_inv
|
|
in
|
|
if (argexpo > log_cutoff) then
|
|
raise Null_contribution;
|
|
let g =
|
|
(pi *. expo_inv)**(1.5) *. exp(-. argexpo)
|
|
in
|
|
let norm_inv = 1./.norm in
|
|
let norm_fun a b =
|
|
norm_inv *. norm_fun a b
|
|
in
|
|
let coef =
|
|
norm *. p_a.Contracted_shell.coef.(i) *. p_b.Contracted_shell.coef.(j) *. g
|
|
in
|
|
if (abs_float coef < cutoff) then
|
|
raise Null_contribution;
|
|
Some { i ; j ; norm_fun ; norm ; coef ; expo ; expo_inv ; center ; center_ab=(Coordinate.to_float_array center_ab) ; norm_sq }
|
|
with
|
|
| Null_contribution -> None
|
|
)
|
|
)
|
|
|> Array.to_list
|
|
|> Array.concat
|
|
|> Array.to_list
|
|
|> List.filter (function Some _ -> true | None -> false)
|
|
|> List.map (function Some x -> x | None -> assert false)
|
|
|> Array.of_list
|
|
|