Parallel debugging

CI/F12CI.ml

@@ -68,7 +68,7 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
   let ci = CI.make ~n_states:state det_space in
 
   let hf12_integrals =
-    HF12.make ~simulation ~mo_basis ~aux_basis_filename ()
+    HF12.make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename ()
   in
 
   let ci_coef, ci_energy =
@@ -174,14 +174,6 @@ Format.printf "%a@." Matrix.pp_matrix @@ Matrix.dense_of_mat psi;
         Printf.printf "F12 Convergence : %e  %f\n" conv (eigenvalues.{state}
           +. Simulation.nuclear_repulsion simulation);
 
-(*
-      let cabs_singles =
-        let f =
-          Fock.make_rhf ~density ~ao_basis:large_ao_basis
-        in
-      in
-*)
-
       if conv > threshold then
         iteration ~state eigenvectors
       else

MOBasis/HF12.ml

@@ -56,7 +56,6 @@ let array_4_init d1 d2 d3 d4 fx =
     let x = 
       Bigarray.(Array2.create Float64 fortran_layout d1 d2)
     in
-    Printf.printf "Array 4: %d %d %d\n%!" Parallel.rank k l;
     for j=1 to d2 do
       for i=1 to d1 do
         x.{i,j} <-  fx i j k l
@@ -75,7 +74,6 @@ let array_4_init d1 d2 d3 d4 fx =
   |> Stream.of_list 
   |> Farm.run ~f ~ordered:false
   |> Stream.iter (fun (k,l,x) ->
-        Printf.printf "Array 4: %d %d %d\n%!" Parallel.rank k l;
         for j=1 to d2 do
           for i=1 to d1 do
             result.{i,j,k,l} <-  x.{i,j}
@@ -122,7 +120,6 @@ let array_5_init d1 d2 d3 d4 d5 fx =
     let x = 
       Bigarray.(Array3.create Float64 fortran_layout d1 d2 d3)
     in
-    Printf.printf "Array 5: %d %d %d\n%!" Parallel.rank l m;
     for k=1 to d3 do
       for j=1 to d2 do
         for i=1 to d1 do
@@ -143,7 +140,6 @@ let array_5_init d1 d2 d3 d4 d5 fx =
   |> Stream.of_list 
   |> Farm.run ~f ~ordered:false
   |> Stream.iter (fun (l,m,x) ->
-      Printf.printf "Array 5: %d %d\n%!" l m;
       for k=1 to d3 do
         for j=1 to d2 do
           for i=1 to d1 do
@@ -193,7 +189,7 @@ let array_5_init d1 d2 d3 d4 d5 fx =
     end
 
 
-let make ~simulation ~mo_basis ~aux_basis_filename () =
+let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
   
   let f12 = Util.of_some @@ Simulation.f12 simulation in                                      
   let mo_num = MOBasis.size mo_basis in
@@ -231,18 +227,26 @@ let make ~simulation ~mo_basis ~aux_basis_filename () =
     Util.list_range (mo_num+1) aux_num
   in
 
+  let n_core =
+    if frozen_core then
+      (Nuclei.small_core @@ Simulation.nuclei @@ MOBasis.simulation mo_basis) / 2
+    else 0
+  in
+
   let mos_in   =
-    Util.list_range 1 mo_num
+    Util.list_range (n_core+1) mo_num
   in
 
   let mos_a k =
     Determinant.alfa k
     |> Spindeterminant.to_list
+    |> List.filter (fun i -> i > n_core)
   in
 
   let mos_b k =
     Determinant.beta k
     |> Spindeterminant.to_list
+    |> List.filter (fun i -> i > n_core)
   in
 
   let h_one =

Parallel_mpi/Parallel.ml

@@ -59,17 +59,18 @@ module Node = struct
 
   let name = Unix.gethostname ()
 
+  let world_rank = rank
+
   let comm =
     let _, color = 
-      Mpi.allgather (name, rank) Mpi.comm_world
+      Mpi.allgather (name, world_rank) Mpi.comm_world
       |> Array.to_list
       |> List.sort compare
       |> List.find (fun (n, r) -> n = name)
     in
-    Mpi.(comm_split comm_world color 0)
+    Mpi.(comm_split comm_world color world_rank)
 
   let rank = 
-    Printf.printf "Node: %d %d\n%!" rank (Mpi.comm_rank comm);
     Mpi.comm_rank comm
 
   let master = rank = 0
@@ -87,12 +88,15 @@ module Node = struct
 
   let barrier () = Mpi.barrier comm 
 
+  let _ = barrier ()
 
 end
 
 
 module InterNode = struct
 
+  let world_rank = rank
+
   let comm =
 
     let ranks = 
@@ -105,7 +109,7 @@ module InterNode = struct
         | (new_name, r) :: rest -> aux accu new_name rest
       in
 
-      Mpi.allgather (name, rank) Mpi.comm_world
+      Mpi.allgather (name, world_rank) Mpi.comm_world
       |> Array.to_list
       |> List.sort compare
       |> aux [] ""
@@ -120,22 +124,17 @@ module InterNode = struct
     in
 
     let result = 
-      let g = 
+      Some (Mpi.comm_create Mpi.comm_world new_group)
-        Mpi.comm_create Mpi.comm_world new_group
-      in
-      try 
-        ignore @@ List.find (fun x -> x = rank) @@ Array.to_list ranks;
-        Some g 
-      with Not_found -> None
     in
-    result
+    try 
+      ignore @@ List.find (fun x -> x = world_rank) @@ Array.to_list ranks;
+      result
+    with Not_found -> None
 
 
   let rank = 
     match comm with
-    | Some comm -> 
+    | Some c-> Mpi.comm_rank c
-      Printf.printf "InterNode: %d %d\n%!" rank (Mpi.comm_rank comm);
-      Mpi.comm_rank comm
     | None -> -1
 
   let master = rank = 0
@@ -161,8 +160,9 @@ module InterNode = struct
     | Some comm -> Mpi.barrier comm 
     | None -> ()
 
-end
+  let _ = barrier ()
 
+end
 
 module Vec = struct
 

run_fci_f12.ml

@@ -96,8 +96,9 @@ let () =
     Simulation.of_filenames ~f12 ~charge ~multiplicity ~nuclei:nuclei_file basis_file
   in
 
-  let hf = HartreeFock.make simulation in
+  let hf = HartreeFock.make ~guess:`Huckel simulation in
-  Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
+  if Parallel.master then
+    Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
 
   let mo_basis = 
     MOBasis.of_hartree_fock hf
@@ -112,14 +113,16 @@ let () =
   in
 
   let ci = F12CI.ci fcif12 in
-  Format.fprintf ppf "FCI energy     : ";
+  if Parallel.master then
+    Format.fprintf ppf "FCI energy     : ";
   Vec.iteri (fun i x -> if i <= state then
     Format.fprintf ppf "%20.16f@;  " (x +. Simulation.nuclear_repulsion simulation) )
     (CI.eigenvalues ci);
   Format.fprintf ppf "@.";
 
   let _, e_cif12 = F12CI.eigensystem fcif12 in
-  Format.fprintf ppf "FCI-F12 energy : ";
+  if Parallel.master then
+    Format.fprintf ppf "FCI-F12 energy : ";
   Vec.iteri (fun i x -> if i <= state then
     Format.fprintf ppf "%20.16f@;  " (x +. Simulation.nuclear_repulsion simulation) )
     e_cif12;