Added values of ContractedShell

Basis/ContractedShell.ml

@@ -77,6 +77,41 @@ 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} *)
 

Basis/ContractedShell.mli

@@ -69,6 +69,12 @@ val zkey_array : t -> Zkey.t array
 (** Returns the array of Zkeys associated with the contracted shell. *)
 
 
+val values : t -> Coordinate.t -> float array
+(** Evaluates the all the functions of the [ContractedShell] at a given
+    Cartesian coordinate. The order in which the functions are stored corresponds
+    [AngularMomentum.(zkey_array @@ Singlet t.ang_mom)]
+*)
+
 (** {2 Printers} *)
 
 val pp : Format.formatter -> t -> unit

Utils/AngularMomentum.mli

@@ -43,7 +43,7 @@ val to_int : t -> int
   Example:
 
 {[
-  AngularMomentum.of_int 3 -> AngularMomentum.F
+  AngularMomentum.to_int D -> 2
 ]}
  *)