From 41cfd3e6d44c267d169029208aeb54c200cf3f3d Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 21 Jan 2020 17:43:59 +0100
Subject: [PATCH] Debug

---
 MOBasis/HF12.ml | 39 +++++++++++++++++++++++++++++++++++++++
 1 file changed, 39 insertions(+)

diff --git a/MOBasis/HF12.ml b/MOBasis/HF12.ml
index 22fad91..8ca7d3a 100644
--- a/MOBasis/HF12.ml
+++ b/MOBasis/HF12.ml
@@ -43,6 +43,7 @@ let array_3_init d1 d2 d3 fx =
             done
         done)
   ;
+  if Parallel.master then Printf.printf "Broadcast d3\n" ;
   Parallel.broadcast (lazy result)
 
 let array_4_init d1 d2 d3 d4 fx =
@@ -74,6 +75,7 @@ let array_4_init d1 d2 d3 d4 fx =
           done
         done)
   ;
+  if Parallel.master then Printf.printf "Broadcast d4\n" ;
   Parallel.broadcast (lazy result)
 
 let array_5_init d1 d2 d3 d4 d5 fx =
@@ -109,6 +111,7 @@ let array_5_init d1 d2 d3 d4 d5 fx =
         done
       done)
   ;
+  if Parallel.master then Printf.printf "Broadcast d5\n" ;
   Parallel.broadcast (lazy result)
 
 
@@ -201,12 +204,14 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
 
 
   (* Pre-compute dressed integrals *)
+  if Parallel.master then Printf.printf "Computing m_0111_1H_1F\n" ;
   let m_0111_1H_1F =
     Vec.init mo_num (fun i ->
 	  sum mos_cabs (fun a ->
 	      h_one i a Spin.Alfa *. f_one a i Spin.Alfa ))
   in
 
+  if Parallel.master then Printf.printf "Computing m_0111_1H_2Fa\n" ;
   let m_0111_1H_2Fa, m_0111_2Ha_2Fa =
 
       let m_0122_Haa =
@@ -244,6 +249,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       in m_0111_1H_2Fa, m_0111_2Ha_2Fa
   in
 
+  if Parallel.master then Printf.printf "Computing m_0111_1H_2Fb\n" ;
   let m_0111_1H_2Fb, m_0111_2Hb_2Fb =
       let m_0122_Hab =
 	array_3_init mo_num mo_num mo_num (fun i j k ->
@@ -282,6 +288,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     m_0111_1H_2Fb, m_0111_2Hb_2Fb
   in
 
+  if Parallel.master then Printf.printf "Computing m_0111_2Ha_2Fb\n" ;
   let m_0111_2Ha_2Fb =
     array_3_init mo_num mo_num mo_num (fun i j k ->
       sum mos_cabs (fun a ->
@@ -354,11 +361,13 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     a +. b +. aa +. bb +. ab +. aaa +. baa +. bba +. bbb
   in
 
+  if Parallel.master then Printf.printf "Computing m_1111_1H_1F\n" ;
   let m_1111_1H_1F =
     Mat.init_cols mo_num mo_num (fun i k ->
 	  sum mos_cabs (fun a -> h_one i a Spin.Alfa *. f_one a k Spin.Alfa ))
   in
 
+  if Parallel.master then Printf.printf "Computing m_1111_2Ha_2Fa\n" ;
   let m_1111_2Ha_2Fa =
     array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
       if l=i then
@@ -375,6 +384,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     )
   in
 
+  if Parallel.master then Printf.printf "Computing m_1111_2Hb_2Fa\n" ;
   let m_1111_2Hb_2Fa =
     array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
       if l=i then
@@ -392,6 +402,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     )
   in
 
+  if Parallel.master then Printf.printf "Computing m_1111_2Ha_2Fb\n" ;
   let m_1111_2Ha_2Fb =
     array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
       sum mos_cabs (fun a ->
@@ -403,6 +414,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     )
   in
 
+  if Parallel.master then Printf.printf "Computing m_1111_2Hb_2Fb\n" ;
   let m_1111_2Hb_2Fb =
     array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
       sum mos_cabs (fun a ->
@@ -414,6 +426,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     )
   in
 
+  if Parallel.master then Printf.printf "Computing m_1121_2Ha_2Fa\n" ;
   let m_1121_2Ha_2Fa =
     array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
       sum mos_cabs (fun a ->
@@ -423,6 +436,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     )
   in
 
+  if Parallel.master then Printf.printf "Computing m_1121_2Hb_2Fa\n" ;
   let m_1121_2Hb_2Fa =
     array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
       sum mos_cabs (fun a ->
@@ -432,6 +446,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     )
   in
 
+  if Parallel.master then Printf.printf "Computing m_1121_2Ha_2Fb\n" ;
   let m_1121_2Ha_2Fb =
     array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
       sum mos_cabs (fun a ->
@@ -441,6 +456,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     )
   in
 
+  if Parallel.master then Printf.printf "Computing m_1121_2Hb_2Fb\n" ;
   let m_1121_2Hb_2Fb =
     array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
       sum mos_cabs (fun a ->
@@ -450,6 +466,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     )
   in
 
+  if Parallel.master then Printf.printf "Computing m_1122_va\n" ;
   let m_1122_va =
     array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
       sum mos_cabs (fun a ->
@@ -459,6 +476,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     )
   in
 
+  if Parallel.master then Printf.printf "Computing m_1111_1H_2Fa\n" ;
   let m_1111_1H_2Fa =
     array_3_init mo_num mo_num mo_num (fun j i k ->
 	sum mos_in (fun l -> m_1122_va.{l,j,i,k}) +.
@@ -474,6 +492,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       )
   in
 
+  if Parallel.master then Printf.printf "Computing m_1122_v2\n" ;
   let m_1122_v2 =
     array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
       sum mos_cabs (fun a ->
@@ -483,6 +502,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     )
   in
 
+  if Parallel.master then Printf.printf "Computing m_1122_v3\n" ;
   let m_1122_v3 =
     array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
       sum mos_cabs (fun a ->
@@ -492,6 +512,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     )
   in
 
+  if Parallel.master then Printf.printf "Computing m_1111_1H_2Fb\n" ;
   let m_1111_1H_2Fb =
     array_3_init mo_num mo_num mo_num (fun j i k ->
 	sum mos_in (fun l -> m_1122_v2.{l,j,i,k} +. m_1122_v3.{l,j,i,k}) +.
@@ -508,6 +529,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       )
   in
 
+  if Parallel.master then Printf.printf "Computing m_1122_oa\n" ;
   let m_1122_oa =
     array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
     if l > j then
@@ -519,6 +541,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     )
   in
 
+  if Parallel.master then Printf.printf "Computing m_1122_o\n" ;
   let m_1122_o =
     array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
       sum mos_cabs (fun a ->
@@ -607,6 +630,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       | Phase.Neg -> -. result
   in
 
+  if Parallel.master then Printf.printf "Computing m_2112_1H_2Fa\n" ;
   let m_2112_1H_2Fa =
     array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->
       sum mos_cabs (fun a ->
@@ -623,6 +647,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       )
   in
 
+  if Parallel.master then Printf.printf "Computing m_2112_1H_2Fb\n" ;
   let m_2112_1H_2Fb =
     array_4_init mo_num mo_num mo_num mo_num (fun i j k l ->
       sum mos_cabs (fun a ->
@@ -640,6 +665,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       )
   in
 
+  if Parallel.master then Printf.printf "Computing m_2112_2Ha_2Fa\n" ;
   let m_2112_2Ha_2Fa =
     array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->
       sum mos_cabs (fun a ->
@@ -649,6 +675,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       )
   in
 
+  if Parallel.master then Printf.printf "Computing m_2112_2Hb_2Fa\n" ;
   let m_2112_2Hb_2Fa =
     array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->
       sum mos_cabs (fun a ->
@@ -658,6 +685,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       )
   in
 
+  if Parallel.master then Printf.printf "Computing m_2112_2Ha_2Fb\n" ;
   let m_2112_2Ha_2Fb =
     array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->
       sum mos_cabs (fun a ->
@@ -666,6 +694,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       )
   in
 
+  if Parallel.master then Printf.printf "Computing m_2121_2Ha_2Fa\n" ;
   let m_2121_2Ha_2Fa =
     array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->
       sum mos_cabs (fun a ->
@@ -675,6 +704,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       )
   in
 
+  if Parallel.master then Printf.printf "Computing m_2121_2Hb_2Fa\n" ;
   let m_2121_2Hb_2Fa =
     array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->
       sum mos_cabs (fun a ->
@@ -684,6 +714,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       )
   in
 
+  if Parallel.master then Printf.printf "Computing m_2121_2Ha_2Fb\n" ;
   let m_2121_2Ha_2Fb =
     array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->
       sum mos_cabs (fun a ->
@@ -693,6 +724,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       )
   in
 
+  if Parallel.master then Printf.printf "Computing m_2122_2Ha_2Fa_ij\n" ;
   let m_2122_2Ha_2Fa_ij =
     let s = Spin.Alfa in
     array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->
@@ -705,6 +737,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       )
   in
 
+  if Parallel.master then Printf.printf "Computing m_2122_2Hb_2Fb_ij\n" ;
   let m_2122_2Hb_2Fb_ij =
     let s, s' = Spin.(Alfa, Beta) in
     array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->
@@ -716,6 +749,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     )
   in
 
+  if Parallel.master then Printf.printf "Computing m_2122_2Hb_2Fb_ij2\n" ;
   let m_2122_2Hb_2Fb_ij2 =
     let s, s' = Spin.(Alfa, Beta) in
     array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->
@@ -732,6 +766,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     )
   in
 
+  if Parallel.master then Printf.printf "Computing m_2122_2Ha_2Fa_ij2\n" ;
   let m_2122_2Ha_2Fa_ij2 =
     let s, s' = Spin.(Alfa, Beta) in
     array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->
@@ -744,18 +779,21 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       )
   in
 
+  if Parallel.master then Printf.printf "Computing m_2122_2Ha_2Fa_nv\n" ;
   let m_2122_2Ha_2Fa_nv =
     let s = Spin.Alfa in
     array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->
       sum mos_cabs (fun a -> h_two i j a n s  s  *.  f_two n a k l s  s ) )
   in
 
+  if Parallel.master then Printf.printf "Computing m_2122_2Hb_2Fb_nv\n" ;
   let m_2122_2Hb_2Fb_nv =
     let s, s' = Spin.(Alfa, Beta) in
     array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->
       sum mos_cabs (fun a -> -. h_two i j a n s s'  *.  f_two a n k l s s' ) )
   in
 
+  if Parallel.master then Printf.printf "Computing m_2122_2Hb_2Fb_nv2\n" ;
   let m_2122_2Hb_2Fb_nv2 =
     let s, s' = Spin.(Alfa, Beta) in
     array_5_init mo_num mo_num mo_num mo_num mo_num (fun n i j k l ->
@@ -904,6 +942,7 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
       f_0 ; f_1 ; f_2 ; f_3 
     } 
   in
+  if Parallel.master then Printf.printf "Broadcast f3\n" ;
   Parallel.broadcast (lazy result)