From fb8fff6ee12a67563dfd667fd8bd9c81b732e3a1 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 2 Feb 2018 00:04:35 +0100
Subject: [PATCH] Optimization

---
 Basis/TwoElectronRR.ml           | 4 +---
 Basis/TwoElectronRRVectorized.ml | 6 ++++--
 Makefile                         | 5 +++++
 Utils/Util.ml                    | 6 ++----
 _tags                            | 2 +-
 5 files changed, 13 insertions(+), 10 deletions(-)

diff --git a/Basis/TwoElectronRR.ml b/Basis/TwoElectronRR.ml
index 35b6b29..876ef61 100644
--- a/Basis/TwoElectronRR.ml
+++ b/Basis/TwoElectronRR.ml
@@ -92,8 +92,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
       Printf.printf "vrr : %d %d : %d %d %d  %d %d %d\n" totAngMom_a totAngMom_c angMom_a.(0) angMom_a.(1) angMom_a.(2) angMom_c.(0) angMom_c.(1) angMom_c.(2);
 
     match (totAngMom_a, totAngMom_c) with
-    | (0,0) -> zero_m_array
-    | (_,0) -> vrr0 angMom_a totAngMom_a
+    | (i,0) -> if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array 
     | (_,_) ->
 
       let maxsze = maxm+1 in
@@ -190,7 +189,6 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
               in
               v1.(0) +. f2 *. v2.(0)
     | _ ->
-
         let ap  = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
         and bm  = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
         and xyz =
diff --git a/Basis/TwoElectronRRVectorized.ml b/Basis/TwoElectronRRVectorized.ml
index d813183..45e9a5f 100644
--- a/Basis/TwoElectronRRVectorized.ml
+++ b/Basis/TwoElectronRRVectorized.ml
@@ -92,8 +92,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
   and vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c =
 
     match (totAngMom_a, totAngMom_c) with
-    | (0,0) -> Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
-    | (_,0) -> vrr0_v m angMom_a totAngMom_a
+    | (i,0) -> if (i=0) then
+                 Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
+               else
+                 vrr0_v m angMom_a totAngMom_a
     | (_,_) ->
 
       let key =  Zkey.of_int_tuple (Zkey.Six
diff --git a/Makefile b/Makefile
index 6bc9375..a831ffe 100644
--- a/Makefile
+++ b/Makefile
@@ -38,6 +38,11 @@ doc: qpackage.odocl
 	$(OCAMLBUILD) $*.native -use-ocamlfind $(PKGS)
 	ln -s $*.native $*
 
+%.p.native: $(MLFILES) $(MLIFILES) $(MLLFILES) $(MLYFILES) 
+	rm -f -- $*
+	$(OCAMLBUILD) $*.p.native -use-ocamlfind $(PKGS)
+	ln -s $*.p.native $*
+
 clean: 
 	rm -rf _build $(ALL_EXE) $(ALL_TESTS) *.native *.byte
 
diff --git a/Utils/Util.ml b/Utils/Util.ml
index 38c4335..85f16f5 100644
--- a/Utils/Util.ml
+++ b/Utils/Util.ml
@@ -23,7 +23,7 @@ let rec p_gamma a x loggamma_a =
   else if x = 0. then 0.
   else
     let rec pg_loop prev res term k =
-      if k > 1000. then failwith "p_gamma could not converge."
+      if k > 1000. then failwith "p_gamma did not converge."
       else if prev = res then res
       else
 	let term = term *. x /. (a +. k) in
@@ -36,7 +36,7 @@ let rec p_gamma a x loggamma_a =
     if x < 1. +. a then 1. -. p_gamma a x loggamma_a
     else
       let rec qg_loop prev res la lb w k =
-        if k > 1000. then failwith "q_gamma could not converge."
+        if k > 1000. then failwith "q_gamma did not converge."
         else if prev = res then res
         else
           let k_inv = 1. /. k in
@@ -69,8 +69,6 @@ let rec boys_function ~maxm t =
         Array.init (maxm+1) (fun m -> 1. /. float_of_int (m+m+1))
       else
         let incomplete_gamma ~alpha x = 
-(*          (gamma_float alpha) *. (  Gsl.Sf.gamma_inc_P alpha x )
-*)
             let gf = gamma_float alpha in
             gf *. p_gamma alpha x (log gf)
         in
diff --git a/_tags b/_tags
index 7199fb1..3ca4638 100644
--- a/_tags
+++ b/_tags
@@ -1,3 +1,3 @@
-true: package(str,gsl,zarith)
+true: package(str,zarith)
 <*.byte>  : linkdep(Utils/math_functions.o)
 <*.native>: linkdep(Utils/math_functions.o)