LCPQ/QCaml
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Anthony Scemama 2018-02-01 19:06:29 +01:00
parent 938e9c18fb
commit c666878dcd
2 changed files with 30 additions and 20 deletions
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2
Utils/Constants.ml
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@ -2,6 +2,8 @@ let cutoff = 1.e-15
(** Constants *) (** Constants *)
let pi = acos (-1.) let pi = acos (-1.)
let sq_pi = sqrt pi
let sq_pi_over_two = sq_pi *. 0.5
let pi_inv = 1. /. pi let pi_inv = 1. /. pi
let two_over_sq_pi = 2. /. (sqrt pi) let two_over_sq_pi = 2. /. (sqrt pi)

8
Utils/Util.ml
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@ -7,6 +7,14 @@ let factmax = 150
maxm : Maximum total angular momentum maxm : Maximum total angular momentum
*) *)
let boys_function ~maxm t = let boys_function ~maxm t =
match maxm with
| 0 ->
begin
if t = 0. then [| 1. |] else
let sq_t = sqrt t in
[| (sq_pi_over_two /. sq_t) *. Gsl.Sf.erf sq_t |]
end
| _ ->
begin begin
if t = 0. then if t = 0. then
Array.init (maxm+1) (fun m -> 1. /. float_of_int (m+m+1)) Array.init (maxm+1) (fun m -> 1. /. float_of_int (m+m+1))