Added AOBasis.values

Basis/AOBasis.ml

@@ -28,6 +28,19 @@ let f12_ints     t = Lazy.force t.f12_ints
 let f12_over_r12_ints t = Lazy.force t.f12_over_r12_ints
 let cartesian    t = t.cartesian
 
+module Am = AngularMomentum
+module Cs = ContractedShell
+
+let values t point =
+   let result = Vec.create (Basis.size t.basis) in
+   Array.iter (fun shell ->
+       Cs.values shell point
+       |> Array.iteri
+           (fun i_c value ->
+               let i = Cs.index shell + i_c + 1 in
+               result.{i} <- value)
+       ) (Basis.contracted_shells t.basis);
+    result
 
 
 let make ~cartesian ~basis ?f12 nuclei =
@@ -78,13 +91,13 @@ let test_case name t =
 
   let check_matrix title a r =
     let a = Mat.to_array a in
-    Mat.to_array r 
+    Mat.to_array r
     |> Array.iteri (fun i x ->
           let message =
             Printf.sprintf "%s line %d" title i
           in
           Alcotest.(check (array (float 1.e-10))) message a.(i) x
-        ) 
+        )
   in
 
   let check_eri title a r =

Basis/AOBasis.mli

@@ -1,5 +1,7 @@
 (** Data structure for Atomic Orbitals. *)
 
+open Lacaml.D
+
 type t
 
 (** {1 Accessors} *)
@@ -34,6 +36,10 @@ val kin_ints : t -> KinInt.t
 val cartesian : t -> bool
 (** If true, use cartesian Gaussians (6d, 10f, ...) *)
 
+val values : t -> Coordinate.t -> Vec.t
+(** Values of the AOs evaluated at a given point *)
+
+
 
 (** {1 Creators} *)