Fixed parser

Basis/GeneralBasis.ml

@@ -24,7 +24,7 @@ let read_shell ic =
       try
         let line = input_line ic in
         if String.trim line = "$END" then raise End_of_file;
-        Scanf.sscanf line "%c %d " (fun shell n -> shell, n)
+        Scanf.sscanf line " %c %d " (fun shell n -> shell, n)
       with
       | End_of_file -> raise No_shell
       | Scanf.Scan_failure m -> raise (Malformed_shell m)
@@ -34,7 +34,7 @@ let read_shell ic =
       | 0 -> []
       | i -> let contraction = 
                let line = (input_line ic) in
-               try Scanf.sscanf line "%_d %f %f "
+               try Scanf.sscanf line " %_d %f %f "
                      (fun exponent coefficient -> { exponent ; coefficient })
                with _ -> raise (Malformed_shell (Printf.sprintf
                      "Expected %d %c contractions, error at contraction %d:\n%s"

CI/CI.ml

@@ -611,6 +611,11 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
 
   let mo_basis = Ds.mo_basis det_space in
 
+  (* While in a sequential region, initiate the parallel
+     4-idx transformation to avoid nested parallel jobs
+  *)
+  ignore @@ MOBasis.two_e_ints mo_basis;
+
   let e_shift = 
     let d0 = 
       Ds.determinant_stream det_space
@@ -621,11 +626,6 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
 
   let m_H = 
 
-    (* While in a sequential region, initiate the parallel
-       4-idx transformation to avoid nested parallel jobs
-    *)
-    ignore @@ MOBasis.two_e_ints mo_basis;
-
     let f = 
       match Ds.determinants det_space with
       | Ds.Arbitrary _ -> create_matrix_arbitrary
@@ -666,7 +666,7 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
       in
       let matrix_prod psi = 
         let result = 
-          Matrix.parallel_mm ~transa:`T psi m_H 
+          Matrix.mm ~transa:`T psi m_H 
           |> Matrix.transpose
         in
         Parallel.broadcast (lazy result)

CI/F12CI.ml

@@ -70,6 +70,7 @@ let sum l f = List.fold_left (fun accu i -> accu +. f i) 0. l
 
 let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filename ?(state=1) () =
 
+
   let det_space =
     DeterminantSpace.fci_of_mo_basis  mo_basis  ~frozen_core
   in

MOBasis/HF12.ml

@@ -216,9 +216,11 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
 
   let aux_num = MOBasis.size aux_basis in
 
-  (* Fire calculation of F12 and ERI *)
+  (* While in a sequential region, initiate the parallel
-  ignore @@  MOBasis.f12_ints aux_basis ;
+     4-idx transformation to avoid nested parallel jobs
-  ignore @@  MOBasis.two_e_ints aux_basis ;
+  *)
+  ignore @@ MOBasis.two_e_ints aux_basis;
+  ignore @@ MOBasis.f12_ints aux_basis;
 
   (* Compute the <ij|QHF|kl> integrals *)
   if Parallel.master then Printf.eprintf "Computing HF12 integrals\n%!";

Utils/FourIdxStorage.ml

@@ -391,16 +391,14 @@ let to_list data =
 
 
 let broadcast t = 
-    Parallel.InterNode.broadcast (lazy t)
-(*
   let size =
-    Parallel.broadcast (lazy t.size)
+    Parallel.InterNode.broadcast (lazy t.size)
   in
   let bufsize = size * size * size in
   let stream = to_stream t in
   let rec iterate () =
     let buffer =
-      Parallel.broadcast (lazy (
+      Parallel.InterNode.broadcast (lazy (
         if Stream.peek stream = None then None else
         Some (Array.init bufsize (fun _ -> 
            try Some (Stream.next stream)
@@ -412,7 +410,7 @@ let broadcast t =
     | None -> ()
     | Some buffer ->
       begin
-        if not Parallel.master then
+        if not Parallel.InterNode.master then
           Array.iter (fun x ->
             match x with
             | Some {i_r1 ; j_r2 ; k_r1 ; l_r2 ; value} ->
@@ -422,7 +420,6 @@ let broadcast t =
       end
   in iterate ();
   t
-*)