MPI improved and 3-electron F12 optimized

MOBasis/HF12.ml

@@ -977,42 +977,37 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
         match s1, s2, s3 with
         | Alfa, Alfa, Alfa
         | Beta, Beta, Beta ->
-	    sum mos_cabs (fun a ->
-		  h_two i j a k s1 s2 *.  f_two m a l n s3 s3
-	      +. h_two i j a n s1 s2 *.  f_two m a k l s3 s2
-	      +. h_two i m a l s1 s3 *.  f_two j a k n s2 s3
-	      +. h_two j m a k s2 s3 *.  f_two i a l n s1 s3
-	      +. h_two j m a n s2 s3 *.  f_two i a k l s1 s2
-	      -. h_two i j a l s1 s2 *.  f_two m a k n s3 s3
-	      -. h_two i m a k s1 s3 *.  f_two j a l n s2 s3
-	      -. h_two i m a n s1 s3 *.  f_two j a k l s2 s2
-	      -. h_two j m a l s2 s3 *.  f_two i a k n s1 s3 )
+            sum mos_cabs (fun a -> h_two a k i j s1 s2 *. f_two a m n l s3 s3)
+         +. sum mos_cabs (fun a -> h_two a n i j s1 s2 *. f_two a m l k s2 s3)
+         -. sum mos_cabs (fun a -> h_two a l i j s1 s2 *. f_two a m n k s3 s3)
+         +. sum mos_cabs (fun a -> h_two a l i m s1 s3 *. f_two a j n k s3 s2)
+         -. sum mos_cabs (fun a -> h_two a n i m s1 s3 *. f_two a j l k s2 s2)
+         -. sum mos_cabs (fun a -> h_two a k i m s1 s3 *. f_two a j n l s3 s2)
+         +. sum mos_cabs (fun a -> h_two a n j m s2 s3 *. f_two a i l k s2 s1)
+         +. sum mos_cabs (fun a -> h_two a k j m s2 s3 *. f_two a i n l s3 s1)
+         -. sum mos_cabs (fun a -> h_two a l j m s2 s3 *. f_two a i n k s3 s1)
         | Alfa, Alfa, Beta
         | Beta, Beta, Alfa ->
-	    sum mos_cabs (fun a ->
-		  h_two i j a l s1 s2 *.  f_two a m k n s1 s3
-	      +. h_two i m k a s1 s3 *.  f_two j a l n s2 s3
-	      +. h_two j m a n s2 s3 *.  f_two i a k l s1 s2
-	      +. h_two j m l a s2 s3 *.  f_two i a k n s1 s3
-	      -. h_two i j a k s1 s2 *.  f_two a m l n s1 s3
-	      -. h_two i m a n s1 s3 *.  f_two j a k l s2 s2
-	      -. h_two i m l a s1 s3 *.  f_two j a k n s2 s3
-	      -. h_two j m k a s2 s3 *.  f_two i a l n s1 s3
-	    )
+            sum mos_cabs (fun a -> h_two a l i j s1 s2 *. f_two a m k n s1 s3)
+         -. sum mos_cabs (fun a -> h_two a k i j s1 s2 *. f_two a m l n s1 s3)
+         +. sum mos_cabs (fun a -> h_two a l m j s3 s2 *. f_two a i n k s3 s1)
+         -. sum mos_cabs (fun a -> h_two a k m j s3 s2 *. f_two a i n l s3 s1)
+         +. sum mos_cabs (fun a -> h_two a k m i s3 s1 *. f_two a j n l s3 s2)
+         -. sum mos_cabs (fun a -> h_two a l m i s3 s1 *. f_two a j n k s3 s2)
+         +. sum mos_cabs (fun a -> h_two a n j m s2 s3 *. f_two a i l k s2 s1)
+         -. sum mos_cabs (fun a -> h_two a n i m s1 s3 *. f_two a j l k s2 s2)
         | Alfa, Beta, Beta
         | Beta, Alfa, Alfa ->
-	    sum mos_cabs (fun a ->
-                 h_two i j a l s1 s2 *.  f_two a m k n s1 s3
-	      +. h_two i m a n s1 s3 *.  f_two a j k l s1 s2
-	      +. h_two i m k a s1 s3 *.  f_two j a l n s2 s3
-	      +. h_two j m a n s2 s3 *.  f_two i a k l s1 s2
-	      -. h_two i j a n s1 s2 *.  f_two a m k l s1 s2
-	      -. h_two i j k a s1 s2 *.  f_two m a l n s2 s3
-	      -. h_two i m a l s1 s3 *.  f_two a j k n s1 s3
-	      -. h_two j m a l s2 s3 *.  f_two i a k n s1 s3
-	    )
+            sum mos_cabs (fun a -> h_two a l i j s1 s2 *. f_two a m k n s1 s3)
+         -. sum mos_cabs (fun a -> h_two a n i j s1 s2 *. f_two a m k l s1 s2)
+         +. sum mos_cabs (fun a -> h_two a n i m s1 s3 *. f_two a j k l s1 s2)
+         +. sum mos_cabs (fun a -> h_two a n j m s2 s3 *. f_two a i l k s2 s1)
+         -. sum mos_cabs (fun a -> h_two a l i m s1 s3 *. f_two a j k n s1 s3)
+         -. sum mos_cabs (fun a -> h_two a l j m s2 s3 *. f_two a i n k s3 s1)
+         +. sum mos_cabs (fun a -> h_two a k m i s3 s1 *. f_two a j n l s3 s2)
+         -. sum mos_cabs (fun a -> h_two a k j i s2 s1 *. f_two a m n l s3 s2)
         | Beta, Alfa, Beta
-	| Alfa, Beta, Alfa ->  assert false (*TODO *)
+        | Alfa, Beta, Alfa ->  assert false
       in
       match phase with
       | Phase.Pos -> result

Parallel_mpi/Parallel.ml

@@ -127,14 +127,15 @@ module InterNode = struct
 
 
   let rank = 
-    if comm <> Mpi.comm_none then
-      Mpi.comm_rank c
-    else 0
+    if Mpi.comm_is_null comm then 0 else
+      Mpi.comm_rank comm
 
   let master = rank = 0
   
   let broadcast_generic broadcast x =
-    if Mpi.comm_rank <> Mpi.comm_none then
+    if Mpi.comm_is_null comm then 
+      Lazy.force x
+    else
       begin
         let x = 
           if master then Some (Lazy.force x)
@@ -143,18 +144,13 @@ module InterNode = struct
         match broadcast x 0 comm with
         | Some x -> x
         | None -> assert false
-    else
-      Lazy.force x
+      end
 
   let broadcast x = broadcast_generic Mpi.broadcast x
-(* TODO : temporary single-node fix
-  let broadcast x = Lazy.force x
-*)
 
   let barrier () =
-    if comm <> Mpi.comm_none then
+    if Mpi.comm_is_null comm  then () else
       Mpi.barrier comm 
-    else ()
 
   let _ = barrier ()
 

Parallel_mpi/SharedMemory.ml

@@ -2,7 +2,6 @@ let create ?(temp_dir="/dev/shm")  data_type  size_array =
     let filename =
       Parallel.Node.broadcast (lazy (Filename.temp_file ~temp_dir "4idx." ".tmp"))
     in
-Printf.printf "File:%s\n%!" filename;
 
     if Parallel.Node.master then
       begin

run_hartree_fock.ml

@@ -54,7 +54,7 @@ let () =
 
   let guess = 
     match Command_line.get "guess" with
-    | None -> `Huckel
+    | None -> `Hcore
     | Some filename ->
       let s_guess = Simulation.of_filenames
           ~charge ~multiplicity ~nuclei:nuclei_file filename in