diff --git a/MOBasis/HF12.ml b/MOBasis/HF12.ml
index 8df6c49..90a786e 100644
--- a/MOBasis/HF12.ml
+++ b/MOBasis/HF12.ml
@@ -259,10 +259,10 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
     let two_e_ints = MOBasis.two_e_ints aux_basis in
     let h2 i j k l (s:Spin.t) (s':Spin.t) =
       if s' <> s then
-	  ERI.get_phys two_e_ints i j k l
+          ERI.get_phys two_e_ints i j k l
       else
-	  (ERI.get_phys two_e_ints i j k l) -.
-	  (ERI.get_phys two_e_ints i j l k)
+          (ERI.get_phys two_e_ints i j k l) -.
+          (ERI.get_phys two_e_ints i j l k)
     in
     h2
   in
@@ -271,12 +271,12 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
     let f12_ints = MOBasis.f12_ints aux_basis in
     let f2 i j k l (s:Spin.t) (s':Spin.t) =
       if s' <> s then
-	  0.375 *. F12.get_phys f12_ints i j k l +.
-	  0.125 *. F12.get_phys f12_ints i j l k
+          0.375 *. F12.get_phys f12_ints i j k l +.
+          0.125 *. F12.get_phys f12_ints i j l k
       else
-	  0.25 *. (
-	  (F12.get_phys f12_ints i j k l) -.
-	  (F12.get_phys f12_ints i j l k) )
+          0.25 *. (
+          (F12.get_phys f12_ints i j k l) -.
+          (F12.get_phys f12_ints i j l k) )
     in
     f2
   in
@@ -289,55 +289,55 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
   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 a i Spin.Alfa *. f_one a i Spin.Alfa ))
+          sum mos_cabs (fun a ->
+              h_one a i 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 =
-	array_3_init mo_num mo_num mo_num (fun i j k ->
-	    sum mos_cabs (fun a ->
-	      h_two a k i j Spin.Alfa Spin.Alfa *. f_two a k i j Spin.Alfa Spin.Alfa
-	      ) )
+        array_3_init mo_num mo_num mo_num (fun i j k ->
+            sum mos_cabs (fun a ->
+              h_two a k i j Spin.Alfa Spin.Alfa *. f_two a k i j Spin.Alfa Spin.Alfa
+              ) )
       in
 
       let m_0111_1H_2Fa =
-	Mat.init_cols mo_num mo_num (fun i j ->
-	    sum mos_cabs (fun a ->
-	      h_one a i Spin.Alfa *. f_two a j i j Spin.Alfa Spin.Alfa +.
-	      h_two a j i j Spin.Alfa Spin.Alfa *. f_one a i Spin.Alfa
-	    ) +.
-	    if i < j then 0. else
-		begin
-		    sum mos_cabs (fun a ->
-			sum mos_cabs (fun b -> if b >= a then 0. else
-			  h_two i j a b Spin.Alfa Spin.Alfa *. f_two a b i j Spin.Alfa Spin.Alfa
-			)
-		    ) +.
-		    sum mos_in (fun k -> m_0122_Haa.{i,j,k})
-		end
-	)
+        Mat.init_cols mo_num mo_num (fun i j ->
+            sum mos_cabs (fun a ->
+              h_one a i Spin.Alfa *. f_two a j i j Spin.Alfa Spin.Alfa +.
+              h_two a j i j Spin.Alfa Spin.Alfa *. f_one a i Spin.Alfa
+            ) +.
+            if i < j then 0. else
+                begin
+                    sum mos_cabs (fun a ->
+                        sum mos_cabs (fun b -> if b >= a then 0. else
+                          h_two i j a b Spin.Alfa Spin.Alfa *. f_two a b i j Spin.Alfa Spin.Alfa
+                        )
+                    ) +.
+                    sum mos_in (fun k -> m_0122_Haa.{i,j,k})
+                end
+        )
       in
 
       let m_0111_2Ha_2Fa =
-	array_3_init mo_num mo_num mo_num (fun i j k ->
-	  sum mos_cabs (fun a ->
-	    h_two a j i j Spin.Alfa Spin.Alfa *.
-	    f_two a k i k Spin.Alfa Spin.Alfa
-	  ) -. if i < j then 0. else m_0122_Haa.{i,j,k}
-	)
+        array_3_init mo_num mo_num mo_num (fun i j k ->
+          sum mos_cabs (fun a ->
+            h_two a j i j Spin.Alfa Spin.Alfa *.
+            f_two a k i k Spin.Alfa Spin.Alfa
+          ) -. if i < j then 0. else m_0122_Haa.{i,j,k}
+        )
       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 ->
-	    sum mos_cabs (fun a ->
-	      h_two a k i j Spin.Alfa Spin.Beta *. f_two a k i j Spin.Alfa Spin.Beta
-	    ) )
+        array_3_init mo_num mo_num mo_num (fun i j k ->
+            sum mos_cabs (fun a ->
+              h_two a k i j Spin.Alfa Spin.Beta *. f_two a k i j Spin.Alfa Spin.Beta
+            ) )
     in
 
     let m_0111_1H_2Fb =
@@ -374,8 +374,8 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
   let m_0111_2Ha_2Fb =
     array_3_init mo_num mo_num mo_num (fun i j k ->
       sum mos_cabs (fun a ->
-	h_two a j i j Spin.Alfa Spin.Alfa *.
-	f_two a k i k Spin.Alfa Spin.Beta
+        h_two a j i j Spin.Alfa Spin.Alfa *.
+        f_two a k i k Spin.Alfa Spin.Beta
       )
     )
   in
@@ -387,57 +387,57 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
 
     (* Alpha *)
     let a =
-	sum mos_i  (fun i -> m_0111_1H_1F.{i})
+        sum mos_i  (fun i -> m_0111_1H_1F.{i})
     in
 
     let b =
-	if same then a else
-	sum mos_i' (fun i -> m_0111_1H_1F.{i})
+        if same then a else
+        sum mos_i' (fun i -> m_0111_1H_1F.{i})
     in
 
     let aa =
-	sum mos_i (fun j ->
-	  sum mos_i (fun i -> m_0111_1H_2Fa.{i,j} ))
+        sum mos_i (fun j ->
+          sum mos_i (fun i -> m_0111_1H_2Fa.{i,j} ))
     in
 
     let bb =
       if same then aa else
       sum mos_i' (fun j ->
-	sum mos_i' (fun i -> m_0111_1H_2Fa.{i,j} ))
+        sum mos_i' (fun i -> m_0111_1H_2Fa.{i,j} ))
     in
 
     let ab =
       sum mos_i' (fun j ->
-	sum mos_i (fun i -> m_0111_1H_2Fb.{i,j}  ))
+        sum mos_i (fun i -> m_0111_1H_2Fb.{i,j}  ))
     in
 
     let aaa =
-	sum mos_i (fun k ->
-	  sum mos_i (fun j ->
-	    sum mos_i (fun i -> m_0111_2Ha_2Fa.{i,j,k} )))
+        sum mos_i (fun k ->
+          sum mos_i (fun j ->
+            sum mos_i (fun i -> m_0111_2Ha_2Fa.{i,j,k} )))
     in
 
     let bbb =
       if same then aaa else
-	sum mos_i' (fun k ->
-	  sum mos_i' (fun j ->
-	    sum mos_i' (fun i -> m_0111_2Ha_2Fa.{i,j,k} )))
+        sum mos_i' (fun k ->
+          sum mos_i' (fun j ->
+            sum mos_i' (fun i -> m_0111_2Ha_2Fa.{i,j,k} )))
     in
 
     let baa =
-	sum mos_i' (fun k ->
-	  sum mos_i (fun j ->
-	    sum mos_i (fun i ->
-	      m_0111_2Ha_2Fb.{i,j,k} +. m_0111_2Hb_2Fb.{i,j,k}
-	)))
+        sum mos_i' (fun k ->
+          sum mos_i (fun j ->
+            sum mos_i (fun i ->
+              m_0111_2Ha_2Fb.{i,j,k} +. m_0111_2Hb_2Fb.{i,j,k}
+        )))
     in
 
     let bba =
-	sum mos_i  (fun k ->
-	  sum mos_i' (fun j ->
-	    sum mos_i' (fun i ->
-	      m_0111_2Ha_2Fb.{i,j,k} +. m_0111_2Hb_2Fb.{j,i,k}
-	)))
+        sum mos_i  (fun k ->
+          sum mos_i' (fun j ->
+            sum mos_i' (fun i ->
+              m_0111_2Ha_2Fb.{i,j,k} +. m_0111_2Hb_2Fb.{j,i,k}
+        )))
     in
 
     a +. b +. aa +. bb +. ab +. aaa +. baa +. bba +. bbb
@@ -446,7 +446,7 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
   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 a i Spin.Alfa *. f_one a k Spin.Alfa ))
+          sum mos_cabs (fun a -> h_one a i Spin.Alfa *. f_one a k Spin.Alfa ))
   in
 
   if Parallel.master then Printf.printf "Computing m_1111_2Ha_2Fa\n" ;
@@ -586,7 +586,7 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
     array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
       sum mos_cabs (fun a ->
         h_two a l i j Spin.Alfa Spin.Beta *.
-	f_two a l k j Spin.Alfa Spin.Beta
+        f_two a l k j Spin.Alfa Spin.Beta
       )
     )
   in
@@ -632,77 +632,77 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
 
   let f_1 ki kj =
       let i, k, s, phase =
-	    match Excitation.of_det ki kj with
-	    | Excitation.(Single (phase, { hole ; particle ; spin })) ->
-	      hole, particle, spin, phase
-	    | _ -> assert false
+            match Excitation.of_det ki kj with
+            | Excitation.(Single (phase, { hole ; particle ; spin })) ->
+              hole, particle, spin, phase
+            | _ -> assert false
       in
 
       let mos_novirt, mos_novirt' =
-	let alfa =
-	  let i = Spindeterminant.bitstring @@ Determinant.alfa ki in
-	  let j = Spindeterminant.bitstring @@ Determinant.alfa kj in
-	  Bitstring.to_list (Bitstring.logor i j)
-	in
-	let beta  =
-	  let i = Spindeterminant.bitstring @@ Determinant.beta ki in
-	  let j = Spindeterminant.bitstring @@ Determinant.beta kj in
-	  Bitstring.to_list (Bitstring.logor i j)
-	in
-	match s with
-	| Spin.Alfa -> alfa, beta
-	| Spin.Beta -> beta, alfa
+        let alfa =
+          let i = Spindeterminant.bitstring @@ Determinant.alfa ki in
+          let j = Spindeterminant.bitstring @@ Determinant.alfa kj in
+          Bitstring.to_list (Bitstring.logor i j)
+        in
+        let beta  =
+          let i = Spindeterminant.bitstring @@ Determinant.beta ki in
+          let j = Spindeterminant.bitstring @@ Determinant.beta kj in
+          Bitstring.to_list (Bitstring.logor i j)
+        in
+        match s with
+        | Spin.Alfa -> alfa, beta
+        | Spin.Beta -> beta, alfa
       in
 
       let mos_ij, mos_ij' =
-	let alfa =
-	  let i = Spindeterminant.bitstring @@ Determinant.alfa ki in
-	  let j = Spindeterminant.bitstring @@ Determinant.alfa kj in
-	  Bitstring.to_list (Bitstring.logand i j)
-	in
-	let beta  =
-	  let i = Spindeterminant.bitstring @@ Determinant.beta ki in
-	  let j = Spindeterminant.bitstring @@ Determinant.beta kj in
-	  Bitstring.to_list (Bitstring.logand i j)
-	in
-	match s with
-	| Spin.Alfa -> alfa, beta
-	| Spin.Beta -> beta, alfa
+        let alfa =
+          let i = Spindeterminant.bitstring @@ Determinant.alfa ki in
+          let j = Spindeterminant.bitstring @@ Determinant.alfa kj in
+          Bitstring.to_list (Bitstring.logand i j)
+        in
+        let beta  =
+          let i = Spindeterminant.bitstring @@ Determinant.beta ki in
+          let j = Spindeterminant.bitstring @@ Determinant.beta kj in
+          Bitstring.to_list (Bitstring.logand i j)
+        in
+        match s with
+        | Spin.Alfa -> alfa, beta
+        | Spin.Beta -> beta, alfa
       in
 
       let mos_i, mos_i' =
-	match s with
-	| Spin.Alfa -> mos_a ki, mos_b ki
-	| Spin.Beta -> mos_b ki, mos_a ki
+        match s with
+        | Spin.Alfa -> mos_a ki, mos_b ki
+        | Spin.Beta -> mos_b ki, mos_a ki
       in
 
       let mos_j, mos_j' =
-	match s with
-	| Spin.Alfa -> mos_a kj, mos_b kj
-	| Spin.Beta -> mos_b kj, mos_a kj
+        match s with
+        | Spin.Alfa -> mos_a kj, mos_b kj
+        | Spin.Beta -> mos_b kj, mos_a kj
       in
 
       let result =
       m_1111_1H_1F.{i,k} +.
       sum mos_ij (fun j ->
-	    m_1111_1H_2Fa.{j,i,k}
-	+. sum mos_i  (fun l -> m_1111_2Ha_2Fa.{l,j,i,k})
-	+. sum mos_i' (fun l -> m_1111_2Ha_2Fb.{l,j,i,k})
-	+. sum mos_j  (fun l -> m_1121_2Ha_2Fa.{l,j,i,k})
-	+. sum mos_j' (fun l -> m_1121_2Ha_2Fb.{l,j,i,k})
-	-. sum mos_novirt (fun l -> m_1122_va.{l,j,i,k})
-	-. sum mos_ij (fun l -> m_1122_oa.{l,j,i,k} )
-	) +.
+            m_1111_1H_2Fa.{j,i,k}
+        +. sum mos_i  (fun l -> m_1111_2Ha_2Fa.{l,j,i,k})
+        +. sum mos_i' (fun l -> m_1111_2Ha_2Fb.{l,j,i,k})
+        +. sum mos_j  (fun l -> m_1121_2Ha_2Fa.{l,j,i,k})
+        +. sum mos_j' (fun l -> m_1121_2Ha_2Fb.{l,j,i,k})
+        -. sum mos_novirt (fun l -> m_1122_va.{l,j,i,k})
+        -. sum mos_ij (fun l -> m_1122_oa.{l,j,i,k} )
+        ) +.
       sum mos_ij' (fun j ->
-	    m_1111_1H_2Fb.{j,i,k}
-	+. sum mos_i  (fun l -> m_1111_2Hb_2Fa.{l,j,i,k})
-	+. sum mos_i' (fun l -> m_1111_2Hb_2Fb.{l,j,i,k})
-	+. sum mos_j  (fun l -> m_1121_2Hb_2Fb.{l,j,i,k})
-	+. sum mos_j' (fun l -> m_1121_2Hb_2Fa.{l,j,i,k})
-	-. sum mos_novirt  (fun l ->  m_1122_v2.{l,j,i,k})
-	-. sum mos_novirt' (fun l ->  m_1122_v3.{l,j,i,k})
-	-. sum mos_ij    (fun l ->  m_1122_o.{l,j,i,k})
-	)
+            m_1111_1H_2Fb.{j,i,k}
+        +. sum mos_i  (fun l -> m_1111_2Hb_2Fa.{l,j,i,k})
+        +. sum mos_i' (fun l -> m_1111_2Hb_2Fb.{l,j,i,k})
+        +. sum mos_j  (fun l -> m_1121_2Hb_2Fb.{l,j,i,k})
+        +. sum mos_j' (fun l -> m_1121_2Hb_2Fa.{l,j,i,k})
+        -. sum mos_novirt  (fun l ->  m_1122_v2.{l,j,i,k})
+        -. sum mos_novirt' (fun l ->  m_1122_v3.{l,j,i,k})
+        -. sum mos_ij    (fun l ->  m_1122_o.{l,j,i,k})
+        )
       in
       match phase with
       | Phase.Pos -> result
@@ -884,75 +884,75 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
 
   let f_2 ki kj =
       let i, j, k, l, s, s', phase =
-	    match Excitation.of_det ki kj with
-	    | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->
-	      hole, hole', particle, particle', spin, spin', phase
-	    | _ -> assert false
+            match Excitation.of_det ki kj with
+            | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->
+              hole, hole', particle, particle', spin, spin', phase
+            | _ -> assert false
       in
       let mos_i, mos_i' =
-	match s with
-	| Spin.Alfa -> mos_a ki, mos_b ki
-	| Spin.Beta -> mos_b ki, mos_a ki
+        match s with
+        | Spin.Alfa -> mos_a ki, mos_b ki
+        | Spin.Beta -> mos_b ki, mos_a ki
       in
 
       let mos_j, mos_j' =
-	match s with
-	| Spin.Alfa -> mos_a kj, mos_b kj
-	| Spin.Beta -> mos_b kj, mos_a kj
+        match s with
+        | Spin.Alfa -> mos_a kj, mos_b kj
+        | Spin.Beta -> mos_b kj, mos_a kj
       in
 
       let mos_ij, mos_ij' =
-	let alfa =
-	  let i = Spindeterminant.bitstring @@ Determinant.alfa ki in
-	  let j = Spindeterminant.bitstring @@ Determinant.alfa kj in
-	  Bitstring.to_list (Bitstring.logand i j)
-	in
-	let beta  =
-	  let i = Spindeterminant.bitstring @@ Determinant.beta ki in
-	  let j = Spindeterminant.bitstring @@ Determinant.beta kj in
-	  Bitstring.to_list (Bitstring.logand i j)
-	in
-	match s with
-	| Spin.Alfa -> alfa, beta
-	| Spin.Beta -> beta, alfa
+        let alfa =
+          let i = Spindeterminant.bitstring @@ Determinant.alfa ki in
+          let j = Spindeterminant.bitstring @@ Determinant.alfa kj in
+          Bitstring.to_list (Bitstring.logand i j)
+        in
+        let beta  =
+          let i = Spindeterminant.bitstring @@ Determinant.beta ki in
+          let j = Spindeterminant.bitstring @@ Determinant.beta kj in
+          Bitstring.to_list (Bitstring.logand i j)
+        in
+        match s with
+        | Spin.Alfa -> alfa, beta
+        | Spin.Beta -> beta, alfa
       in
 
       let mos_novirt, mos_novirt' =
-	let alfa =
-	  let i = Spindeterminant.bitstring @@ Determinant.alfa ki in
-	  let j = Spindeterminant.bitstring @@ Determinant.alfa kj in
-	  Bitstring.to_list (Bitstring.logor i j)
-	in
-	let beta  =
-	  let i = Spindeterminant.bitstring @@ Determinant.beta ki in
-	  let j = Spindeterminant.bitstring @@ Determinant.beta kj in
-	  Bitstring.to_list (Bitstring.logor i j)
-	in
-	match s with
-	| Spin.Alfa -> alfa, beta
-	| Spin.Beta -> beta, alfa
+        let alfa =
+          let i = Spindeterminant.bitstring @@ Determinant.alfa ki in
+          let j = Spindeterminant.bitstring @@ Determinant.alfa kj in
+          Bitstring.to_list (Bitstring.logor i j)
+        in
+        let beta  =
+          let i = Spindeterminant.bitstring @@ Determinant.beta ki in
+          let j = Spindeterminant.bitstring @@ Determinant.beta kj in
+          Bitstring.to_list (Bitstring.logor i j)
+        in
+        match s with
+        | Spin.Alfa -> alfa, beta
+        | Spin.Beta -> beta, alfa
       in
 
       let result =
-	if s = s' then
-	  m_2112_1H_2Fa.{i,j,k,l} +.
-	  sum mos_i      (fun n -> m_2112_2Ha_2Fa.{n,i,j,k,l} ) +.
-	  sum mos_i'     (fun n -> m_2112_2Hb_2Fa.{n,i,j,k,l} ) +.
-	  sum mos_j      (fun n -> m_2121_2Ha_2Fa.{n,i,j,k,l} ) +.
-	  sum mos_j'     (fun n -> m_2121_2Ha_2Fb.{n,i,j,k,l} ) +.
-	  sum mos_ij     (fun n -> m_2122_2Ha_2Fa_ij.{n,i,j,k,l} ) +.
-	  sum mos_ij'    (fun n -> m_2122_2Ha_2Fa_ij2.{n,i,j,k,l} ) +.
-	  sum mos_novirt (fun n -> m_2122_2Ha_2Fa_nv.{n,i,j,k,l} )
-	else
-	  m_2112_1H_2Fb.{i,j,k,l} +.
-	  sum mos_i      (fun n -> m_2112_2Ha_2Fb.{n,i,j,k,l} ) +.
-	  sum mos_i'     (fun n -> m_2112_2Ha_2Fb.{n,j,i,l,k} ) +.
-	  sum mos_j      (fun n -> m_2121_2Hb_2Fa.{n,i,j,k,l} ) +.
-	  sum mos_j'     (fun n -> m_2121_2Hb_2Fa.{n,j,i,l,k} ) +.
-	  sum mos_novirt'(fun n -> m_2122_2Hb_2Fb_nv.{n,i,j,k,l} ) +.
-	  sum mos_novirt (fun n -> m_2122_2Hb_2Fb_nv2.{n,i,j,k,l} )+.
-	  sum mos_ij     (fun n -> m_2122_2Hb_2Fb_ij.{n,i,j,k,l} ) +.
-	  sum mos_ij'    (fun n -> m_2122_2Hb_2Fb_ij2.{n,i,j,k,l} )
+        if s = s' then
+          m_2112_1H_2Fa.{i,j,k,l} +.
+          sum mos_i      (fun n -> m_2112_2Ha_2Fa.{n,i,j,k,l} ) +.
+          sum mos_i'     (fun n -> m_2112_2Hb_2Fa.{n,i,j,k,l} ) +.
+          sum mos_j      (fun n -> m_2121_2Ha_2Fa.{n,i,j,k,l} ) +.
+          sum mos_j'     (fun n -> m_2121_2Ha_2Fb.{n,i,j,k,l} ) +.
+          sum mos_ij     (fun n -> m_2122_2Ha_2Fa_ij.{n,i,j,k,l} ) +.
+          sum mos_ij'    (fun n -> m_2122_2Ha_2Fa_ij2.{n,i,j,k,l} ) +.
+          sum mos_novirt (fun n -> m_2122_2Ha_2Fa_nv.{n,i,j,k,l} )
+        else
+          m_2112_1H_2Fb.{i,j,k,l} +.
+          sum mos_i      (fun n -> m_2112_2Ha_2Fb.{n,i,j,k,l} ) +.
+          sum mos_i'     (fun n -> m_2112_2Ha_2Fb.{n,j,i,l,k} ) +.
+          sum mos_j      (fun n -> m_2121_2Hb_2Fa.{n,i,j,k,l} ) +.
+          sum mos_j'     (fun n -> m_2121_2Hb_2Fa.{n,j,i,l,k} ) +.
+          sum mos_novirt'(fun n -> m_2122_2Hb_2Fb_nv.{n,i,j,k,l} ) +.
+          sum mos_novirt (fun n -> m_2122_2Hb_2Fb_nv2.{n,i,j,k,l} )+.
+          sum mos_ij     (fun n -> m_2122_2Hb_2Fb_ij.{n,i,j,k,l} ) +.
+          sum mos_ij'    (fun n -> m_2122_2Hb_2Fb_ij2.{n,i,j,k,l} )
       in
 
       match phase with
@@ -963,56 +963,51 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
 
   let f_3 ki kj =
       let i, j, m, k, l, n, s1, s2, s3, phase =
-	    match Excitation.of_det ki kj with
-	    | Excitation.(Triple (phase,
-		{ hole=h1 ; particle=p1 ; spin=s1 },
-		{ hole=h2 ; particle=p2 ; spin=s2 },
-		{ hole=h3 ; particle=p3 ; spin=s3 }) ) ->
-		      h1, h2, h3, p1, p2, p3, s1, s2, s3, phase
-	    | _ -> assert false
+            match Excitation.of_det ki kj with
+            | Excitation.(Triple (phase,
+                { hole=h1 ; particle=p1 ; spin=s1 },
+                { hole=h2 ; particle=p2 ; spin=s2 },
+                { hole=h3 ; particle=p3 ; spin=s3 }) ) ->
+                      h1, h2, h3, p1, p2, p3, s1, s2, s3, phase
+            | _ -> assert false
       in
 
       let result =
-	let open Spin in
-	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 )
-	| 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
-	    )
-	| 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
-	    )
-	| Beta, Alfa, Beta
-	| Alfa, Beta, Alfa ->  assert false (*TODO *)
+        let open Spin in
+        match s1, s2, s3 with
+        | Alfa, Alfa, Alfa
+        | Beta, Beta, Beta ->
+            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 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 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
       in
       match phase with
       | Phase.Pos -> result
diff --git a/Parallel_mpi/Parallel.ml b/Parallel_mpi/Parallel.ml
index 92353ba..e4f78f9 100644
--- a/Parallel_mpi/Parallel.ml
+++ b/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 ()
 
diff --git a/Parallel_mpi/SharedMemory.ml b/Parallel_mpi/SharedMemory.ml
index 9fe9644..3b4878a 100644
--- a/Parallel_mpi/SharedMemory.ml
+++ b/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
diff --git a/run_hartree_fock.ml b/run_hartree_fock.ml
index 2a9f8df..687fc0b 100644
--- a/run_hartree_fock.ml
+++ b/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