From e493eb28cd7a065e924b3526e61a8b55fc00c868 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 13 Jan 2020 10:54:08 +0100
Subject: [PATCH] Share memory for f12 arrays

---
 CI/F12CI.ml     | 46 -------------------------------------
 MOBasis/HF12.ml | 60 ++++++++++++++++++++++++++-----------------------
 2 files changed, 32 insertions(+), 74 deletions(-)

diff --git a/CI/F12CI.ml b/CI/F12CI.ml
index 2b241ca..76c8070 100644
--- a/CI/F12CI.ml
+++ b/CI/F12CI.ml
@@ -58,52 +58,6 @@ let dressing_vector ~frozen_core hf12_integrals f12_amplitudes ci =
 
 let sum l f = List.fold_left (fun accu i -> accu +. f i) 0. l
 
-let array_3_init d1 d2 d3 f =
-  let result =
-      Bigarray.(Array3.create Float64 fortran_layout) d1 d2 d3
-  in
-  for k=1 to d3 do
-      for j=1 to d2 do
-          for i=1 to d1 do
-            result.{i,j,k} <- f i j k
-          done
-      done
-  done;
-  result
-
-let array_4_init d1 d2 d3 d4 f =
-  let result =
-      Bigarray.(Genarray.create Float64 fortran_layout) [| d1;d2;d3;d4 |]
-  in
-  for l=1 to d4 do
-    for k=1 to d3 do
-      for j=1 to d2 do
-        for i=1 to d1 do
-           result.{i,j,k,l} <- f i j k l
-        done
-      done
-    done
-  done;
-  result
-
-let array_5_init d1 d2 d3 d4 d5 f =
-  let result =
-      Bigarray.(Genarray.create Float64 fortran_layout) [| d1;d2;d3;d4;d5 |]
-  in
-  for m=1 to d5 do
-    for l=1 to d4 do
-      for k=1 to d3 do
-        for j=1 to d2 do
-          for i=1 to d1 do
-             result.{i,j,k,l,m} <- f i j k l m
-          done
-        done
-      done
-    done
-  done;
-  result
-
-
 
 let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filename ?(state=1) () =
 
diff --git a/MOBasis/HF12.ml b/MOBasis/HF12.ml
index 2e9a6db..46d0480 100644
--- a/MOBasis/HF12.ml
+++ b/MOBasis/HF12.ml
@@ -21,47 +21,51 @@ let sum l f = List.fold_left (fun accu i -> accu +. f i) 0. l
 
 let array_3_init d1 d2 d3 f =
   let result =
-      Bigarray.(Array3.create Float64 fortran_layout) d1 d2 d3
+      SharedMemory.create Bigarray.Float64 [| d1 ; d2 ; d3 |]
+      |> Bigarray.array3_of_genarray
   in
-  for k=1 to d3 do
-      for j=1 to d2 do
-          for i=1 to d1 do
-            result.{i,j,k} <- f i j k
-          done
-      done
-  done;
+  if Parallel.master then 
+    for k=1 to d3 do
+        for j=1 to d2 do
+            for i=1 to d1 do
+              result.{i,j,k} <-  f i j k
+            done
+        done
+    done;
   result
 
 let array_4_init d1 d2 d3 d4 f =
   let result =
-      Bigarray.(Genarray.create Float64 fortran_layout) [| d1;d2;d3;d4 |]
+      SharedMemory.create Bigarray.Float64 [| d1;d2;d3;d4 |] 
   in
-  for l=1 to d4 do
-    for k=1 to d3 do
-      for j=1 to d2 do
-        for i=1 to d1 do
-           result.{i,j,k,l} <- f i j k l
-        done
-      done
-    done
-  done;
-  result
-
-let array_5_init d1 d2 d3 d4 d5 f =
-  let result =
-      Bigarray.(Genarray.create Float64 fortran_layout) [| d1;d2;d3;d4;d5 |]
-  in
-  for m=1 to d5 do
+  if Parallel.master then 
     for l=1 to d4 do
       for k=1 to d3 do
         for j=1 to d2 do
           for i=1 to d1 do
-             result.{i,j,k,l,m} <- f i j k l m
+            result.{i,j,k,l} <- f i j k l
           done
         done
       done
-    done
-  done;
+    done;
+  result
+
+let array_5_init d1 d2 d3 d4 d5 f =
+  let result =
+      SharedMemory.create Bigarray.Float64 [| d1;d2;d3;d4;d5 |]
+  in
+  if Parallel.master then 
+    for m=1 to d5 do
+      for l=1 to d4 do
+        for k=1 to d3 do
+          for j=1 to d2 do
+            for i=1 to d1 do
+              result.{i,j,k,l,m} <- f i j k l m
+            done
+          done
+        done
+      done
+    done;
   result