mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-09-02 01:33:40 +02:00
142 lines
3.5 KiB
OCaml
142 lines
3.5 KiB
OCaml
open Util
|
|
open Constants
|
|
|
|
type t = {
|
|
expo : float array;
|
|
coef : float array;
|
|
norm_coef : float array;
|
|
norm_coef_scale : float array;
|
|
prim : PrimitiveShell.t array;
|
|
center : Coordinate.t;
|
|
ang_mom : AngularMomentum.t;
|
|
index : int;
|
|
}
|
|
|
|
module Am = AngularMomentum
|
|
module Co = Coordinate
|
|
module Ps = PrimitiveShell
|
|
|
|
|
|
let make ?(index=0) lc =
|
|
assert (Array.length lc > 0);
|
|
|
|
let coef = Array.map fst lc
|
|
and prim = Array.map snd lc
|
|
in
|
|
|
|
let center = Ps.center prim.(0) in
|
|
let rec unique_center = function
|
|
| 0 -> true
|
|
| i -> if Ps.center prim.(i) = center then (unique_center [@tailcall]) (i-1) else false
|
|
in
|
|
if not (unique_center (Array.length prim - 1)) then
|
|
invalid_arg "ContractedShell.make Coordinate.t differ";
|
|
|
|
let ang_mom = Ps.ang_mom prim.(0) in
|
|
let rec unique_angmom = function
|
|
| 0 -> true
|
|
| i -> if Ps.ang_mom prim.(i) = ang_mom then (unique_angmom [@tailcall]) (i-1) else false
|
|
in
|
|
if not (unique_angmom (Array.length prim - 1)) then
|
|
invalid_arg "ContractedShell.make: AngularMomentum.t differ";
|
|
|
|
let expo = Array.map Ps.exponent prim in
|
|
|
|
let norm_coef =
|
|
Array.map Ps.normalization prim
|
|
in
|
|
let norm_coef_scale = Ps.norm_scales prim.(0)
|
|
in
|
|
{ index ; expo ; coef ; center ; ang_mom ; norm_coef ;
|
|
norm_coef_scale ; prim }
|
|
|
|
|
|
let with_index a i =
|
|
{ a with index = i }
|
|
|
|
|
|
let exponents x = x.expo
|
|
|
|
let coefficients x = x.coef
|
|
|
|
let center x = x.center
|
|
|
|
let ang_mom x = x.ang_mom
|
|
|
|
let size x = Array.length x.prim
|
|
|
|
let normalizations x = x.norm_coef
|
|
|
|
let norm_scales x = x.norm_coef_scale
|
|
|
|
let index x = x.index
|
|
|
|
let size_of_shell x = Array.length x.norm_coef_scale
|
|
|
|
let primitives x = x.prim
|
|
|
|
let zkey_array x = Ps.zkey_array x.prim.(0)
|
|
|
|
let values t point =
|
|
(* Radial part *)
|
|
let r = Co.( point |- t.center ) in
|
|
let r2 = Co.dot r r in
|
|
let radial =
|
|
let rec aux accu = function
|
|
| -1 -> accu
|
|
| i -> let new_accu =
|
|
t.norm_coef.(i) *. t.coef.(i) *. exp(-. t.expo.(i) *. r2) +. accu
|
|
in aux new_accu (i-1)
|
|
in
|
|
aux 0. (Array.length t.expo - 1)
|
|
in
|
|
|
|
(* Angular part *)
|
|
let n = Am.to_int t.ang_mom in
|
|
let x = Array.create_float (n+1) in
|
|
let y = Array.create_float (n+1) in
|
|
let z = Array.create_float (n+1) in
|
|
let fill arr v =
|
|
arr.(0) <- 1.;
|
|
for i=1 to n do
|
|
arr.(i) <- arr.(i-1) *. v
|
|
done;
|
|
in
|
|
fill x r.x; fill y r.y; fill z r.z;
|
|
let powers =
|
|
Am.zkey_array (Am.Singlet t.ang_mom)
|
|
in
|
|
Array.mapi (fun i a ->
|
|
let p = Zkey.to_int_array a in
|
|
t.norm_coef_scale.(i) *. x.(p.(0)) *. y.(p.(1)) *. z.(p.(2)) *. radial
|
|
) powers
|
|
|
|
|
|
|
|
(** {2 Printers} *)
|
|
|
|
open Format
|
|
|
|
let pp_debug ppf x =
|
|
fprintf ppf "@[<2>{@ ";
|
|
fprintf ppf "@[<2>expo =@ %a ;@]@ " pp_float_array_size x.expo;
|
|
fprintf ppf "@[<2>coef =@ %a ;@]@ " pp_float_array_size x.coef;
|
|
fprintf ppf "@[<2>center =@ %a ;@]@ " Co.pp_angstrom x.center;
|
|
fprintf ppf "@[<2>ang_mom =@ %a ;@]@ " Am.pp_string x.ang_mom;
|
|
fprintf ppf "@[<2>norm_coef =@ %a ;@]@ " pp_float_array_size x.norm_coef;
|
|
fprintf ppf "@[<2>norm_coef_scale =@ %a ;@]@ " pp_float_array_size x.norm_coef_scale;
|
|
fprintf ppf "@[<2>index =@ %d ;@]@ " x.index;
|
|
fprintf ppf "}@,@]"
|
|
|
|
let pp ppf s =
|
|
(match s.ang_mom with
|
|
| Am.S -> fprintf ppf "@[%3d@] " (s.index+1)
|
|
| _ -> fprintf ppf "@[%3d-%-3d@]" (s.index+1) (s.index+(Array.length s.norm_coef_scale))
|
|
);
|
|
fprintf ppf "@[%a@ %a@]@[" Am.pp_string s.ang_mom Co.pp s.center;
|
|
Array.iter2 (fun e c -> fprintf ppf "@[%16.8e %16.8e@]@;" e c) s.expo s.coef;
|
|
fprintf ppf "@]"
|
|
|
|
|
|
|