Merge branch 'master' of lpqlx139:/home/scemama/NewQP

Basis/TwoElectronRR.ml

@@ -191,6 +191,17 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
               v1.(0) +. f2 *. v2.(0)
     | _ ->
 
+(*
+      let key = Zkey.of_int_tuple (Zkey.Nine (
+                 (angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1),
+                 (angMom_b.(0)+1, angMom_b.(1)+1, angMom_b.(2)+1),
+                 (angMom_c.(0)+1, angMom_c.(1)+1, angMom_c.(2)+1)) )
+      in
+
+      try (Zmap.find map key).(0) with
+      | Not_found ->
+            let result = (
+            *)
               let ap  = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
               and bm  = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
               and xyz =
@@ -213,6 +224,13 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
                     hrr0 angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c 
                   in
                   h1 +. f2 *. h2
+                  (*
+                )
+            in
+            let result = [|result|] in
+            Zmap.add map key result;
+            result.(0)
+            *)
 
   and hrr angMom_a angMom_b angMom_c angMom_d
       totAngMom_a totAngMom_b totAngMom_c totAngMom_d =

Basis/TwoElectronRRVectorized.ml

@@ -36,6 +36,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
     | 1 -> let i = if angMom_a.(0) = 1 then 0 else if angMom_a.(1) = 1 then 1 else 2
       in
       let f = expo_b *. (Coordinate.coord center_ab i) in
+      if (abs_float f < cutoff) then empty else
       Array.mapi (fun k c -> c *.  expo_inv_p *.
         ( (Coordinate.coord center_pq.(k) i) *. zero_m_array.(k).(m+1)
           -. f *. zero_m_array.(k).(m) ) ) coef_prod