From 938e9c18fbd1b857db78d0e83dc8c19be0a025c0 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 1 Feb 2018 17:46:10 +0100
Subject: [PATCH] Fixed

---
 Basis/TwoElectronRR.ml           | 60 +++++++++++---------------------
 Basis/TwoElectronRRVectorized.ml |  1 -
 2 files changed, 21 insertions(+), 40 deletions(-)

diff --git a/Basis/TwoElectronRR.ml b/Basis/TwoElectronRR.ml
index 83ae3f0..35b6b29 100644
--- a/Basis/TwoElectronRR.ml
+++ b/Basis/TwoElectronRR.ml
@@ -191,46 +191,28 @@ 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 =
-                match angMom_b with
-                | [|_;0;0|] -> 0
-                | [|_;_;0|] -> 1
-                | _         -> 2
-              in
-              ap.(xyz) <- ap.(xyz) + 1;
-              bm.(xyz) <- bm.(xyz) - 1;
-              if (bm.(xyz) < 0) then 0. else
-                let h1 = 
-                  hrr0 ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c 
-                in
-                let f2 =
-                  (Coordinate.coord center_ab xyz)
-                in
-                if (abs_float f2 < cutoff) then h1 else
-                  let h2 = 
-                    hrr0 angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c 
-                  in
-                  h1 +. f2 *. h2
-                  (*
-                )
+        let ap  = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
+        and bm  = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
+        and xyz =
+          match angMom_b with
+          | [|_;0;0|] -> 0
+          | [|_;_;0|] -> 1
+          | _         -> 2
+        in
+        ap.(xyz) <- ap.(xyz) + 1;
+        bm.(xyz) <- bm.(xyz) - 1;
+        if (bm.(xyz) < 0) then 0. else
+          let h1 = 
+            hrr0 ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c 
+          in
+          let f2 =
+            (Coordinate.coord center_ab xyz)
+          in
+          if (abs_float f2 < cutoff) then h1 else
+            let h2 = 
+              hrr0 angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c 
             in
-            let result = [|result|] in
-            Zmap.add map key result;
-            result.(0)
-            *)
+            h1 +. f2 *. h2
 
   and hrr angMom_a angMom_b angMom_c angMom_d
       totAngMom_a totAngMom_b totAngMom_c totAngMom_d =
diff --git a/Basis/TwoElectronRRVectorized.ml b/Basis/TwoElectronRRVectorized.ml
index 364575d..d813183 100644
--- a/Basis/TwoElectronRRVectorized.ml
+++ b/Basis/TwoElectronRRVectorized.ml
@@ -36,7 +36,6 @@ 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