Working n multipole integrals

Basis/Multipole.ml

@@ -141,7 +141,7 @@ let contracted_class shell_a shell_b : float Zmap.t array =
       let result =
         Array.map (fun c -> Zmap.create (Array.length c) ) contracted_class
       in
-      for j=0 to Array.length result do
+      for j=0 to Array.length result -1 do
         let rj = result.(j) in
         let cj = contracted_class.(j) in
         Array.iteri (fun i key -> Zmap.add rj key cj.(i)) class_indices

MOBasis/MOBasis.ml

@@ -102,6 +102,10 @@ let make ~simulation ~mo_type ~mo_occupation ~mo_coef ()  =
     f12_ints }
 
 
+let values t point =
+  let c = mo_coef t in
+  let a = AOBasis.values (Simulation.ao_basis t.simulation) point in
+  gemv ~trans:`T c a
 
 let of_hartree_fock hf =
   let mo_coef       = HF.eigenvectors hf in

MOBasis/MOBasis.mli

@@ -55,6 +55,9 @@ val size : t -> int
 val mo_energies : t -> Vec.t
 (** Fock MO energies *)
 
+val values : t -> Coordinate.t -> Vec.t
+(** Values of the MOs evaluated at a given coordinate. *)
+
 (** {1 Creators} *)
 
 val make : simulation:Simulation.t ->