From 92596d872b8be1687f76d4e3d4ade798305a2eff Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sun, 11 Feb 2018 01:17:37 +0100
Subject: [PATCH] Optimized

---
 Basis/TwoElectronRRVectorized.ml | 26 +++++++++++++-------------
 Makefile                         |  1 +
 2 files changed, 14 insertions(+), 13 deletions(-)

diff --git a/Basis/TwoElectronRRVectorized.ml b/Basis/TwoElectronRRVectorized.ml
index 36c28f3..29453f5 100644
--- a/Basis/TwoElectronRRVectorized.ml
+++ b/Basis/TwoElectronRRVectorized.ml
@@ -267,7 +267,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
                   else None
                 in
 
-                let v2 = 
+                let v3 = 
                   let f2 = 
                     Array.init nq (fun k -> 
                       let x = expo_inv_q.(k) *. f1.(k) in
@@ -278,31 +278,31 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
                   if (!do_compute) then
                     match vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2) with
                     | None -> None
-                    | Some v2 -> 
+                    | Some v3 -> 
                         begin
                           let result = Array.make_matrix np nq 0. in
                           for l=0 to np-1 do
                             for k=0 to nq-1 do
-                              result.(l).(k) <- v2.(l).(k) *. f2.(k)
+                              result.(l).(k) <- v3.(l).(k) *. f2.(k)
                             done
                           done;
                           Some result
                         end
                   else None
                 in
-                match p1, v1, v2 with
+                match p1, v1, v3 with
                 | None, None, None    -> None
                 | Some p1, None, None -> Some p1
                 | None, Some v1, None -> Some v1
-                | None, None, Some v2 -> Some v2
-                | Some p1, Some v1, Some v2 ->
+                | None, None, Some v3 -> Some v3
+                | Some p1, Some v1, Some v3 ->
                     begin
                       for l=0 to np-1 do
                         for k=0 to nq-1 do
-                          v2.(l).(k) <- p1.(l).(k) +. v1.(l).(k) +. v2.(l).(k)
+                          v3.(l).(k) <- p1.(l).(k) +. v1.(l).(k) +. v3.(l).(k)
                         done
                       done;
-                      Some v2
+                      Some v3
                     end
                 | Some p1, Some v1, None ->
                     begin
@@ -313,23 +313,23 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
                       done;
                       Some p1
                     end
-                | Some p1, None, Some v2 ->
+                | Some p1, None, Some v3 ->
                     begin
                       for l=0 to np-1 do
                         for k=0 to nq-1 do
-                          p1.(l).(k) <- p1.(l).(k) +. v2.(l).(k)
+                          p1.(l).(k) <- p1.(l).(k) +. v3.(l).(k)
                         done
                       done;
                       Some p1
                     end
-                | None   , Some v1, Some v2 ->
+                | None   , Some v1, Some v3 ->
                     begin
                       for l=0 to np-1 do
                         for k=0 to nq-1 do
-                          v2.(l).(k) <- v1.(l).(k) +. v2.(l).(k)
+                          v3.(l).(k) <- v1.(l).(k) +. v3.(l).(k)
                         done
                       done;
-                      Some v2
+                      Some v3
                     end
             in
             if (axyz < 1) || (cxyz < 1) then p2 else
diff --git a/Makefile b/Makefile
index 88b43cd..b9fec0c 100644
--- a/Makefile
+++ b/Makefile
@@ -4,6 +4,7 @@ INCLUDE_DIRS=Nuclei,Utils,Basis
 LIBS=
 PKGS=
 OCAMLCFLAGS="-g -warn-error A"
+#OCAMLOPTFLAGS="opt -O3 -nodynlink -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100 -noassert -unsafe"
 OCAMLOPTFLAGS="opt -O3 -nodynlink -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100"
 OCAMLBUILD=ocamlbuild -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) -Is $(INCLUDE_DIRS) -ocamlopt $(OCAMLOPTFLAGS)
 MLLFILES=$(wildcard */*.mll) $(wildcard *.mll) Utils/math_functions.c