diff --git a/.gitignore b/.gitignore
index 9d9c4fdb..ccf29a14 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,4 +1,5 @@
 quantum_package.rc
+config/ifort.cfg
 quantum_package_static.tar.gz
 build.ninja
 .ninja_log
diff --git a/.travis.yml b/.travis.yml
index 18a13949..24687b97 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -24,7 +24,7 @@ python:
 
 script: 
   - ./configure  --production ./config/gfortran.cfg
-  - source ./quantum_package.rc ; qp_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD All_singles
+  - source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD mrcepa0 All_singles
   - source ./quantum_package.rc ; ninja
   - source ./quantum_package.rc ; cd ocaml ; make ; cd -
   - source ./quantum_package.rc ; cd tests ; ./run_tests.sh #-v
diff --git a/README.md b/README.md
index 5372b7ac..bb63b691 100644
--- a/README.md
+++ b/README.md
@@ -7,11 +7,14 @@ Set of quantum chemistry programs and libraries.
 
 For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki>), or below for the installation instructions.
 
+
+
 Demo
 ====
 
 [![Full-CI energy of C2 in 2 minutes](https://i.vimeocdn.com/video/555047954_295x166.jpg)](https://vimeo.com/scemama/quantum_package_demo "Quantum Package Demo")
 
+[![Frozen-core Full-CI energy of Ti](https://raw.githubusercontent.com/LCPQ/quantum_package/master/data/Titanium.png)](https://raw.githubusercontent.com/LCPQ/quantum_package/master/data/Titanium.png "Convergence of Ti in cc-pv{DTQ}Z")
 
 # Installation
 
@@ -155,7 +158,7 @@ Program exited with code 139.
 
 #### Why ?
 
-It's caused when we call the DGEM routine of LAPACK. 
+It's caused when we call the DGEMM routine of LAPACK. 
 
 ##### Fix
 
diff --git a/config/gfortran.cfg b/config/gfortran.cfg
index 694ef0df..c0aa875f 100644
--- a/config/gfortran.cfg
+++ b/config/gfortran.cfg
@@ -35,7 +35,7 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast 
+FCFLAGS : -Ofast
 
 # Profiling flags
 #################
diff --git a/config/gfortran_avx.cfg b/config/gfortran_avx.cfg
index 6672bca1..80bbbec9 100644
--- a/config/gfortran_avx.cfg
+++ b/config/gfortran_avx.cfg
@@ -10,7 +10,7 @@
 #
 #
 [COMMON]
-FC           : gfortran -ffree-line-length-none -I . -mavx
+FC           : gfortran -ffree-line-length-none -I . -mavx -g
 LAPACK_LIB   : -llapack -lblas
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32
diff --git a/config/gfortran_debug.cfg b/config/gfortran_debug.cfg
index 72084241..03663eea 100644
--- a/config/gfortran_debug.cfg
+++ b/config/gfortran_debug.cfg
@@ -51,7 +51,7 @@ FCFLAGS : -Ofast
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -g -pedantic -msse4.2 
+FCFLAGS : -g -msse4.2 
 
 # OpenMP flags
 #################
diff --git a/config/ifort.cfg b/config/ifort.cfg
index cb6dc1ef..4b1429b8 100644
--- a/config/ifort.cfg
+++ b/config/ifort.cfg
@@ -32,14 +32,14 @@ OPENMP  : 1          ; Append OpenMP flags
 #
 [OPT]
 FC       : -traceback
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g -traceback
+FCFLAGS  : -xSSE4.2  -O2 -ip -ftz -g
 
 # Profiling flags
 #################
 #
 [PROFILE]
 FC       : -p -g -traceback
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
 
 # Debugging flags
 #################
@@ -52,7 +52,7 @@ FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
 #
 [DEBUG]
 FC      : -g -traceback
-FCFLAGS : -xSSE2 -C  
+FCFLAGS : -xSSE2 -C -fpe0 
 IRPF90_FLAGS : --openmp
 
 # OpenMP flags
diff --git a/config/sse4_avx2.cfg b/config/sse4_avx2.cfg
new file mode 100644
index 00000000..eabf75a3
--- /dev/null
+++ b/config/sse4_avx2.cfg
@@ -0,0 +1,62 @@
+# Common flags
+##############
+#
+# -mkl=[parallel|sequential] : Use the MKL library
+# --ninja                 : Allow the utilisation of ninja. It is mandatory !
+# --align=32                 : Align all provided arrays on a 32-byte boundary
+#
+[COMMON]
+FC           : ifort
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+# 
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 1          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -xHost                     : Compile a binary optimized for the current architecture
+# -O2                        : O3 not better than O2.
+# -ip                        : Inter-procedural optimizations
+# -ftz                       : Flushes denormal results to zero
+#
+[OPT]
+FCFLAGS  : -axSSE4.2,AVX,CORE-AVX2 -O2 -ip -ftz -g -traceback
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
+
+# Debugging flags
+#################
+#
+# -traceback   : Activate backtrace on runtime
+# -fpe0        : All floating point exaceptions
+# -C           : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+# -xSSE2       : Valgrind needs a very simple x86 executable
+#
+[DEBUG]
+FC      : -g -traceback
+FCFLAGS : -xSSE2 -C  -fpe0 
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -openmp
+IRPF90_FLAGS : --openmp 
+
diff --git a/configure b/configure
index de5b3d56..19016136 100755
--- a/configure
+++ b/configure
@@ -142,7 +142,7 @@ ezfio = Info(
     default_path=join(QP_ROOT_INSTALL, "EZFIO"))
 
 zeromq = Info(
-    url='https://github.com/zeromq/zeromq4-1/releases/download/v4.1.4/zeromq-4.1.4.tar.gz',
+    url='https://github.com/zeromq/zeromq4-1/releases/download/v4.1.5/zeromq-4.1.5.tar.gz',
     description=' ZeroMQ',
     default_path=join(QP_ROOT_LIB, "libzmq.a"))
 
@@ -166,7 +166,7 @@ d_info = dict()
 
 for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
           "resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
-          "zeromq", "f77zmq","bats"]:
+          "zeromq", "f77zmq","bats" ]:
     exec ("d_info['{0}']={0}".format(m))
 
 
@@ -543,7 +543,6 @@ def recommendation():
     print ""
     print "Finally :"
     print "   ninja"
-    print "   make -C ocaml"
     print ""
     print "You can install more plugin with the qp_module.py install command" 
     print "PS : For more info on compiling the code, read the README.md"
diff --git a/data/Titanium.png b/data/Titanium.png
new file mode 100644
index 00000000..871babd4
Binary files /dev/null and b/data/Titanium.png differ
diff --git a/data/basis/aug-cc-pcv5z b/data/basis/aug-cc-pcv5z
index b2f69a7f..e7690eda 100644
--- a/data/basis/aug-cc-pcv5z
+++ b/data/basis/aug-cc-pcv5z
@@ -705,3 +705,5 @@ H   1
   1     21.1040000              1.0000000        
 H   1
   1      0.7420000              1.0000000
+
+
diff --git a/data/basis/aug-cc-pcvdz b/data/basis/aug-cc-pcvdz
index 91e05234..21e387d3 100644
--- a/data/basis/aug-cc-pcvdz
+++ b/data/basis/aug-cc-pcvdz
@@ -893,3 +893,5 @@ D   1
   1     11.4590000              1.0000000        
 D   1
   1      0.2400000              1.0000000
+
+
diff --git a/data/basis/aug-cc-pcvqz b/data/basis/aug-cc-pcvqz
index b51cdb26..ccffc20e 100644
--- a/data/basis/aug-cc-pcvqz
+++ b/data/basis/aug-cc-pcvqz
@@ -1594,3 +1594,5 @@ G   1
   1     17.2430000              1.0000000        
 G   1
   1      0.4590000              1.0000000
+
+
diff --git a/data/basis/aug-cc-pcvtz b/data/basis/aug-cc-pcvtz
index 0d918bdb..bab856a3 100644
--- a/data/basis/aug-cc-pcvtz
+++ b/data/basis/aug-cc-pcvtz
@@ -1224,3 +1224,5 @@ F   1
   1     13.6740000              1.0000000        
 F   1
   1      0.4060000              1.0000000
+
+
diff --git a/data/basis/aug-cc-pv5z b/data/basis/aug-cc-pv5z
index 50d2cab2..f069ed87 100644
--- a/data/basis/aug-cc-pv5z
+++ b/data/basis/aug-cc-pv5z
@@ -7065,3 +7065,5 @@ H   1
   1      0.9303000              1.0000000        
 H   1
   1      0.5800000              1.0000000
+
+
diff --git a/data/basis/aug-cc-pv6z b/data/basis/aug-cc-pv6z
index b041e85e..7b1ae494 100644
--- a/data/basis/aug-cc-pv6z
+++ b/data/basis/aug-cc-pv6z
@@ -1515,3 +1515,5 @@ I   1
   1      1.5066000              1.0000000        
 I   1
   1      0.9926000              1.0000000
+
+
diff --git a/data/basis/aug-cc-pvdz b/data/basis/aug-cc-pvdz
index 9ea395a2..6ba22f17 100644
--- a/data/basis/aug-cc-pvdz
+++ b/data/basis/aug-cc-pvdz
@@ -3485,3 +3485,5 @@ D   1
   1      0.5030000              1.0000000        
 D   1
   1      0.2155000              1.0000000
+
+
diff --git a/data/basis/aug-cc-pvqz b/data/basis/aug-cc-pvqz
index ee6500f7..5539c11d 100644
--- a/data/basis/aug-cc-pvqz
+++ b/data/basis/aug-cc-pvqz
@@ -5685,3 +5685,5 @@ G   1
   1      0.7395000              1.0000000        
 G   1
   1      0.3590000              1.0000000
+
+
diff --git a/data/basis/aug-cc-pvtz b/data/basis/aug-cc-pvtz
index 347d7acd..b9d1788f 100644
--- a/data/basis/aug-cc-pvtz
+++ b/data/basis/aug-cc-pvtz
@@ -4421,3 +4421,5 @@ F   1
   1      0.6622000              1.0000000        
 F   1
   1      0.3280000              1.0000000
+
+
diff --git a/data/basis/cc-pcv5z b/data/basis/cc-pcv5z
index 268ec7b1..b46f1e0e 100644
--- a/data/basis/cc-pcv5z
+++ b/data/basis/cc-pcv5z
@@ -1614,3 +1614,5 @@ G   1
   1      0.3023000              1.0000000        
 H   1
   1      0.2534000              1.0000000
+
+
diff --git a/data/basis/cc-pcv6z b/data/basis/cc-pcv6z
index 24be7b59..73d5f29f 100644
--- a/data/basis/cc-pcv6z
+++ b/data/basis/cc-pcv6z
@@ -1515,3 +1515,5 @@ I   1
   1      1.5066000              1.0000000        
 I   1
   1     24.5369000              1.0000000
+
+
diff --git a/data/basis/cc-pcvdz b/data/basis/cc-pcvdz
index aee98b83..9c28d870 100644
--- a/data/basis/cc-pcvdz
+++ b/data/basis/cc-pcvdz
@@ -905,3 +905,5 @@ D   1
   1      0.0537000              1.0000000        
 D   1
   1      1.3743000              1.0000000
+
+
diff --git a/data/basis/cc-pcvqz b/data/basis/cc-pcvqz
index 4534ab01..da85c7f1 100644
--- a/data/basis/cc-pcvqz
+++ b/data/basis/cc-pcvqz
@@ -1611,3 +1611,5 @@ G   1
   1      0.1466000              1.0000000        
 G   1
   1      1.5908000              1.0000000
+
+
diff --git a/data/basis/cc-pcvtz b/data/basis/cc-pcvtz
index 3338e531..650c3962 100644
--- a/data/basis/cc-pcvtz
+++ b/data/basis/cc-pcvtz
@@ -1246,3 +1246,5 @@ F   1
   1      0.1509000              1.0000000        
 F   1
   1      1.3909000              1.0000000
+
+
diff --git a/data/basis/cc-pv5z b/data/basis/cc-pv5z
index 39869ff5..6900f274 100644
--- a/data/basis/cc-pv5z
+++ b/data/basis/cc-pv5z
@@ -7212,3 +7212,5 @@ G   1
   1      1.1040000              1.0000000        
 H   1
   1      0.9303000              1.0000000
+
+
diff --git a/data/basis/cc-pv6z b/data/basis/cc-pv6z
index f850752f..53f322ca 100644
--- a/data/basis/cc-pv6z
+++ b/data/basis/cc-pv6z
@@ -1323,3 +1323,5 @@ H   1
   1      0.8871000              1.0000000        
 I   1
   1      1.5066000              1.0000000
+
+
diff --git a/data/basis/cc-pvdz b/data/basis/cc-pvdz
index 18eea48d..1685d42d 100644
--- a/data/basis/cc-pvdz
+++ b/data/basis/cc-pvdz
@@ -3367,3 +3367,5 @@ D   5
   5      1.5075240              0.2667560        
 D   1
   1      0.5030000              1.0000000
+
+
diff --git a/data/basis/cc-pvqz b/data/basis/cc-pvqz
index 2fff4854..f7575ab7 100644
--- a/data/basis/cc-pvqz
+++ b/data/basis/cc-pvqz
@@ -5482,3 +5482,5 @@ F   1
   1      0.9557000              1.0000000        
 G   1
   1      0.7395000              1.0000000
+
+
diff --git a/data/basis/cc-pvtz b/data/basis/cc-pvtz
index 332a7ec8..6e4c326c 100644
--- a/data/basis/cc-pvtz
+++ b/data/basis/cc-pvtz
@@ -4269,3 +4269,5 @@ D   1
   1      0.3006000              1.0000000        
 F   1
   1      0.6622000              1.0000000
+
+
diff --git a/data/basis/chipman-dzp b/data/basis/chipman-dzp
index b0178ef4..f7410dd8 100644
--- a/data/basis/chipman-dzp
+++ b/data/basis/chipman-dzp
@@ -166,3 +166,5 @@ D   1
   1      0.6650000              1.0000000        
 D   1
   1      2.6600000              1.0000000        
+
+
diff --git a/data/basis/v5z-bfd b/data/basis/v5z-bfd
index c7533e9b..0afd2bfc 100644
--- a/data/basis/v5z-bfd
+++ b/data/basis/v5z-bfd
@@ -1017,3 +1017,5 @@ F 1
 G 1
   1 0.623669      1.000000
 
+
+
diff --git a/data/basis/vdz-ano-bfd b/data/basis/vdz-ano-bfd
index 1adef6a1..f43040af 100644
--- a/data/basis/vdz-ano-bfd
+++ b/data/basis/vdz-ano-bfd
@@ -586,3 +586,5 @@ S 1
 P 1
   1 1.275000      1.000000
 
+
+
diff --git a/data/basis/vdz-bfd b/data/basis/vdz-bfd
index 7d3ebb94..8ec29ffe 100644
--- a/data/basis/vdz-bfd
+++ b/data/basis/vdz-bfd
@@ -997,3 +997,5 @@ P 8
   7 9.063386      -0.224631
   8 16.737180      0.098422
 
+
+
diff --git a/data/basis/vqz-ano-bfd b/data/basis/vqz-ano-bfd
index 3b38b145..ea1f38b9 100644
--- a/data/basis/vqz-ano-bfd
+++ b/data/basis/vqz-ano-bfd
@@ -2409,3 +2409,5 @@ G 1
 H 1
   1 3.164456      1.000000
 
+
+
diff --git a/data/basis/vqz-bfd b/data/basis/vqz-bfd
index 5e1dd1f8..b0fc8d65 100644
--- a/data/basis/vqz-bfd
+++ b/data/basis/vqz-bfd
@@ -809,3 +809,5 @@ D 1
 F 1
   1 1.021427      1.000000
 
+
+
diff --git a/data/basis/vtz-ano-bfd b/data/basis/vtz-ano-bfd
index a0e873c3..f6916f58 100644
--- a/data/basis/vtz-ano-bfd
+++ b/data/basis/vtz-ano-bfd
@@ -1850,3 +1850,5 @@ F 1
 G 1
   1 2.775762      1.000000
 
+
+
diff --git a/data/basis/vtz-bfd b/data/basis/vtz-bfd
index 0b6bb3f4..2091118e 100644
--- a/data/basis/vtz-bfd
+++ b/data/basis/vtz-bfd
@@ -1279,3 +1279,5 @@ P 1
 D 1
   1 1.913792      1.000000
 
+
+
diff --git a/data/pseudo/tn_df b/data/pseudo/tn_df
index 988312b0..79ebf8f5 100644
--- a/data/pseudo/tn_df
+++ b/data/pseudo/tn_df
@@ -780,7 +780,7 @@ Ar GEN 10 2
         -1386.79918148    2    4.23753203    
          1350.57102634    2    6.12344921    
 
-Ag GEN 36 2 
+Ag GEN 36 2
   6
            11.00000000    1    7.02317516    
           178.71479273    2    1.36779344    
diff --git a/ocaml/Element.mli b/ocaml/Element.mli
index 5edfdf31..2c899b3b 100644
--- a/ocaml/Element.mli
+++ b/ocaml/Element.mli
@@ -19,3 +19,4 @@ val to_charge : t -> Charge.t
 val of_charge : Charge.t -> t
 val covalent_radius : t -> Qptypes.Positive_float.t
 val vdw_radius : t -> Qptypes.Positive_float.t
+val mass : t -> Qptypes.Positive_float.t
diff --git a/ocaml/Id.ml b/ocaml/Id.ml
index 660c3452..3e616922 100644
--- a/ocaml/Id.ml
+++ b/ocaml/Id.ml
@@ -1,26 +1,22 @@
-open Core.Std
-
-module Id : sig
-  type t
-  val of_int : int -> t
-  val to_int : t -> int
-  val of_string : string -> t
-  val to_string : t -> string
-  val increment : t -> t
-  val decrement : t -> t
-end
-= struct
+module Id = struct
   type t = int
+
   let of_int x = 
     assert (x>0); x
+
   let to_int x = x
+
   let of_string x = 
-    Int.of_string x
+    int_of_string x
     |> of_int
+
   let to_string x =
-    Int.to_string x
+    string_of_int x
+
   let increment x = x + 1
   let decrement x = x - 1
+
+  let compare = compare
 end
 
 module Task = struct
diff --git a/ocaml/Id.mli b/ocaml/Id.mli
new file mode 100644
index 00000000..02d1efca
--- /dev/null
+++ b/ocaml/Id.mli
@@ -0,0 +1,23 @@
+module Id :
+  sig
+    type t
+    val of_int : int -> t
+    val to_int : t -> int
+    val of_string : string -> t
+    val to_string : t -> string
+    val increment : t -> t
+    val decrement : t -> t
+    val compare   : t -> t -> int
+  end
+
+
+module Task :
+  sig
+    include (module type of Id)
+  end
+
+
+module Client :
+  sig
+    include (module type of Id)
+  end
diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml
index c69c8ad9..76080b02 100644
--- a/ocaml/Input_determinants_by_hand.ml
+++ b/ocaml/Input_determinants_by_hand.ml
@@ -93,23 +93,6 @@ end = struct
   ;;
 
 
-  let read_n_states_diag () =
-    if not (Ezfio.has_determinants_n_states_diag ()) then
-      read_n_states ()
-      |> States_number.to_int
-      |> Ezfio.set_determinants_n_states_diag 
-    ;
-    Ezfio.get_determinants_n_states_diag ()
-    |> States_number.of_int
-  ;;
-
-  let write_n_states_diag ~n_states n =
-    let n_states = States_number.to_int n_states
-    and n = States_number.to_int n
-    in
-    Ezfio.set_determinants_n_states_diag (max n_states n)
-  ;;
-
   let read_expected_s2 () =
     if not (Ezfio.has_determinants_expected_s2 ()) then
       begin
diff --git a/ocaml/Makefile b/ocaml/Makefile
index 31330c66..7d51986f 100644
--- a/ocaml/Makefile
+++ b/ocaml/Makefile
@@ -79,7 +79,7 @@ git:
 ${QP_ROOT}/install/EZFIO/Ocaml/ezfio.ml: 
 	$(NINJA) -C ${QP_ROOT}/install/EZFIO
 
-Input_auto_generated.ml qp_edit.ml:
+Input_auto_generated.ml qp_edit.ml: $(filter-out Input_auto_generated.ml, $(wildcard Input_*.ml))
 	ei_handler.py ocaml_global
 
 clean: 
diff --git a/ocaml/Message.ml b/ocaml/Message.ml
index 505f9789..68b866d5 100644
--- a/ocaml/Message.ml
+++ b/ocaml/Message.ml
@@ -248,16 +248,20 @@ end
 (** GetTaskReply : Reply to the GetTask message *)
 module GetTaskReply_msg : sig
   type t  
-  val create : task_id:Id.Task.t -> task:string -> t
+  val create : task_id:Id.Task.t option -> task:string option -> t
   val to_string : t -> string
 end = struct
   type t =
-  { task_id: Id.Task.t ;
-    task   : string ;
+  { task_id: Id.Task.t option ;
+    task   : string option ;
   }
   let create ~task_id ~task = { task_id ; task }
   let to_string x =
-    Printf.sprintf "get_task_reply %d %s" (Id.Task.to_int x.task_id) x.task
+    match x.task_id, x.task with
+    | Some task_id, Some task -> 
+      Printf.sprintf "get_task_reply %d %s" (Id.Task.to_int task_id) task
+    | _ ->
+      Printf.sprintf "get_task_reply 0"
 end
 
 (** GetPsi : get the current variational wave function *)
@@ -288,13 +292,14 @@ module Psi : sig
       n_det_selectors : Strictly_positive_int.t option;
       psi_det   :  string                    ;
       psi_coef  :  string                    ;
+      energy    :  string;
   }
   val create : n_state:Strictly_positive_int.t
      -> n_det:Strictly_positive_int.t 
      -> psi_det_size:Strictly_positive_int.t 
      -> n_det_generators:Strictly_positive_int.t option
      -> n_det_selectors:Strictly_positive_int.t option
-     -> psi_det:string -> psi_coef:string -> t
+     -> psi_det:string -> psi_coef:string -> energy:string -> t
 end = struct
   type t = 
   {
@@ -305,14 +310,16 @@ end = struct
       n_det_selectors : Strictly_positive_int.t option;
       psi_det   :  string                    ;
       psi_coef  :  string                    ;
+      energy    :  string                    ;
   }
   let create ~n_state ~n_det ~psi_det_size
-    ~n_det_generators ~n_det_selectors ~psi_det ~psi_coef =
+    ~n_det_generators ~n_det_selectors ~psi_det ~psi_coef 
+    ~energy =
     assert (Strictly_positive_int.to_int n_det <=
             Strictly_positive_int.to_int psi_det_size );
     {  n_state; n_det ; psi_det_size ;
        n_det_generators ; n_det_selectors ;
-       psi_det ; psi_coef }
+       psi_det ; psi_coef ; energy }
 end
 
 (** GetPsiReply_msg : Reply to the GetPsi message *)
@@ -329,19 +336,6 @@ end = struct
     psi       :  Psi.t }
   let create ~client_id ~psi =
     {  client_id ; psi }
-  let to_string_list x =
-    let g, s = 
-      match x.psi.Psi.n_det_generators, x.psi.Psi.n_det_selectors with
-      | Some g, Some s -> Strictly_positive_int.to_int g, Strictly_positive_int.to_int s
-      | _ -> -1, -1
-    in
-    [ Printf.sprintf "get_psi_reply %d %d %d %d %d %d"
-      (Id.Client.to_int x.client_id)
-      (Strictly_positive_int.to_int x.psi.Psi.n_state)
-      (Strictly_positive_int.to_int x.psi.Psi.n_det) 
-      (Strictly_positive_int.to_int x.psi.Psi.psi_det_size)
-      g s ;
-      x.psi.Psi.psi_det ; x.psi.Psi.psi_coef ]
   let to_string x =
     let g, s = 
       match x.psi.Psi.n_det_generators, x.psi.Psi.n_det_selectors with
@@ -354,6 +348,9 @@ end = struct
       (Strictly_positive_int.to_int x.psi.Psi.n_det) 
       (Strictly_positive_int.to_int x.psi.Psi.psi_det_size) 
       g s
+  let to_string_list x =
+    [ to_string x ;
+      x.psi.Psi.psi_det ; x.psi.Psi.psi_coef ; x.psi.Psi.energy ]
 end
 
 
@@ -375,7 +372,8 @@ module PutPsi_msg : sig
      psi_det:string option ->
      psi_coef:string option ->
      n_det_generators: string option -> 
-     n_det_selectors:string option ->  t
+     n_det_selectors:string option ->
+     energy:string option -> t
   val to_string_list : t -> string list
   val to_string : t -> string 
 end = struct
@@ -388,7 +386,7 @@ end = struct
     n_det_selectors  : Strictly_positive_int.t option;
     psi       :  Psi.t option }
   let create ~client_id ~n_state ~n_det ~psi_det_size ~psi_det ~psi_coef 
-    ~n_det_generators ~n_det_selectors  =
+    ~n_det_generators ~n_det_selectors ~energy =
     let n_state, n_det, psi_det_size = 
        Int.of_string n_state 
        |> Strictly_positive_int.of_int ,
@@ -407,45 +405,19 @@ end = struct
       | _ -> None, None
     in
     let psi =
-      match (psi_det, psi_coef) with
-      | (Some psi_det, Some psi_coef) ->
+      match (psi_det, psi_coef, energy) with
+      | (Some psi_det, Some psi_coef, Some energy) ->
         Some (Psi.create ~n_state ~n_det ~psi_det_size ~psi_det
-          ~psi_coef ~n_det_generators ~n_det_selectors)
+          ~psi_coef ~n_det_generators ~n_det_selectors ~energy)
       | _ -> None
     in
     { client_id = Id.Client.of_string client_id ;
       n_state ; n_det ; psi_det_size ; n_det_generators ;
       n_det_selectors ; psi }
-  let to_string_list x =
-    match x.n_det_generators, x.n_det_selectors, x.psi with
-    | Some g, Some s, Some psi ->
-      [ Printf.sprintf "put_psi %d %d %d %d %d %d"
-        (Id.Client.to_int x.client_id)
-        (Strictly_positive_int.to_int x.n_state)
-        (Strictly_positive_int.to_int x.n_det) 
-        (Strictly_positive_int.to_int x.psi_det_size)  
-        (Strictly_positive_int.to_int g)  
-        (Strictly_positive_int.to_int s) ; 
-          psi.Psi.psi_det ; psi.Psi.psi_coef ]
-    | Some g, Some s, None ->
-      [ Printf.sprintf "put_psi %d %d %d %d %d %d"
-        (Id.Client.to_int x.client_id)
-        (Strictly_positive_int.to_int x.n_state)
-        (Strictly_positive_int.to_int x.n_det) 
-        (Strictly_positive_int.to_int x.psi_det_size)  
-        (Strictly_positive_int.to_int g)  
-        (Strictly_positive_int.to_int s) ; 
-          "None" ; "None" ]
-    | _ ->
-      [ Printf.sprintf "put_psi %d %d %d %d -1 -1"
-        (Id.Client.to_int x.client_id)
-        (Strictly_positive_int.to_int x.n_state)
-        (Strictly_positive_int.to_int x.n_det) 
-        (Strictly_positive_int.to_int x.psi_det_size) ;
-          "None" ; "None" ]
+
   let to_string x =
-    match x.n_det_generators, x.n_det_selectors, x.psi with
-    | Some g, Some s, Some psi ->
+    match x.n_det_generators, x.n_det_selectors with
+    | Some g, Some s ->
       Printf.sprintf "put_psi %d %d %d %d %d %d"
         (Id.Client.to_int x.client_id)
         (Strictly_positive_int.to_int x.n_state)
@@ -453,21 +425,20 @@ end = struct
         (Strictly_positive_int.to_int x.psi_det_size)  
         (Strictly_positive_int.to_int g)  
         (Strictly_positive_int.to_int s) 
-    | Some g, Some s, None ->
-      Printf.sprintf "put_psi %d %d %d %d %d %d"
-        (Id.Client.to_int x.client_id)
-        (Strictly_positive_int.to_int x.n_state)
-        (Strictly_positive_int.to_int x.n_det) 
-        (Strictly_positive_int.to_int x.psi_det_size)  
-        (Strictly_positive_int.to_int g)  
-        (Strictly_positive_int.to_int s) 
-    | _, _, _ ->
+    | _, _ ->
       Printf.sprintf "put_psi %d %d %d %d %d %d"
         (Id.Client.to_int x.client_id)
         (Strictly_positive_int.to_int x.n_state)
         (Strictly_positive_int.to_int x.n_det) 
         (Strictly_positive_int.to_int x.psi_det_size)  
         (-1) (-1)
+
+  let to_string_list x =
+    match x.psi with
+    | Some psi ->
+      [ to_string x ; psi.Psi.psi_det ; psi.Psi.psi_coef ; psi.Psi.energy ]
+    | None ->
+      [ to_string x ; "None" ; "None" ; "None" ]
 end
 
 (** PutPsiReply_msg : Reply to the PutPsi message *)
@@ -574,6 +545,9 @@ type t =
 | Terminate           of  Terminate_msg.t
 | Ok                  of  Ok_msg.t
 | Error               of  Error_msg.t
+| SetStopped 
+| SetWaiting 
+| SetRunning 
 
 
 let of_string s = 
@@ -606,14 +580,15 @@ let of_string s =
   | "put_psi"    :: client_id :: n_state :: n_det :: psi_det_size :: n_det_generators :: n_det_selectors :: [] ->
        PutPsi   (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size
                  ~n_det_generators:(Some n_det_generators) ~n_det_selectors:(Some n_det_selectors)
-                 ~psi_det:None ~psi_coef:None )
+                 ~psi_det:None ~psi_coef:None ~energy:None )
   | "put_psi"    :: client_id :: n_state :: n_det :: psi_det_size :: [] ->
        PutPsi   (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size ~n_det_generators:None
-                ~n_det_selectors:None ~psi_det:None ~psi_coef:None )
-  | "ok"         :: [] ->
-       Ok (Ok_msg.create ())
-  | "error"      :: rest ->
-       Error (Error_msg.create (String.concat ~sep:" " rest))
+                ~n_det_selectors:None ~psi_det:None ~psi_coef:None ~energy:None)
+  | "ok"         :: [] -> Ok (Ok_msg.create ())
+  | "error"      :: rest -> Error (Error_msg.create (String.concat ~sep:" " rest))
+  | "set_stopped"       :: [] -> SetStopped
+  | "set_running"       :: [] -> SetRunning 
+  | "set_waiting"       :: [] -> SetWaiting
   | _ -> failwith "Message not understood"
     
 
@@ -638,6 +613,9 @@ let to_string = function
 | Error               x -> Error_msg.to_string              x
 | PutPsi              x -> PutPsi_msg.to_string             x
 | GetPsiReply         x -> GetPsiReply_msg.to_string        x
+| SetStopped            -> "set_stopped"
+| SetRunning            -> "set_running"
+| SetWaiting            -> "set_waiting"
 
 
 let to_string_list = function
diff --git a/ocaml/Molecule.ml b/ocaml/Molecule.ml
index a9d73432..a26e23b5 100644
--- a/ocaml/Molecule.ml
+++ b/ocaml/Molecule.ml
@@ -147,10 +147,28 @@ let of_xyz_file
   let (_,buffer) = In_channel.read_all filename 
   |> String.lsplit2_exn ~on:'\n' in
   let (_,buffer) = String.lsplit2_exn buffer ~on:'\n' in
-  of_xyz_string ~charge:charge ~multiplicity:multiplicity 
-    ~units:units buffer
+  of_xyz_string ~charge ~multiplicity ~units buffer
 
 
+let of_zmt_file  
+    ?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
+    ?(units=Units.Angstrom)
+    filename = 
+  In_channel.read_all filename
+  |> Zmatrix.of_string
+  |> Zmatrix.to_xyz_string
+  |> of_xyz_string ~charge ~multiplicity ~units
+
+
+let of_file 
+    ?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
+    ?(units=Units.Angstrom)
+    filename = 
+  try
+    of_xyz_file ~charge ~multiplicity ~units filename
+  with _ ->
+    of_zmt_file ~charge ~multiplicity ~units filename
+
 
 let distance_matrix molecule =
   let coord =
diff --git a/ocaml/Molecule.mli b/ocaml/Molecule.mli
index f81f28a3..f6201b18 100644
--- a/ocaml/Molecule.mli
+++ b/ocaml/Molecule.mli
@@ -29,6 +29,18 @@ val of_xyz_file :
   ?multiplicity:Multiplicity.t ->
   ?units:Units.units -> string -> t
 
+(** Creates a molecule from a zmt file *)
+val of_zmt_file :
+  ?charge:Charge.t -> 
+  ?multiplicity:Multiplicity.t ->
+  ?units:Units.units -> string -> t
+
+(** Creates a molecule from a file (xyz or zmt) *)
+val of_file :
+  ?charge:Charge.t -> 
+  ?multiplicity:Multiplicity.t ->
+  ?units:Units.units -> string -> t
+
 (** Creates a molecule from an xyz file in a string *)
 val of_xyz_string :
   ?charge:Charge.t ->
diff --git a/ocaml/Progress_bar.ml b/ocaml/Progress_bar.ml
index 2ca8bd00..b8e97a59 100644
--- a/ocaml/Progress_bar.ml
+++ b/ocaml/Progress_bar.ml
@@ -14,13 +14,13 @@ type t =
 
 let init ?(bar_length=20) ?(start_value=0.) ?(end_value=1.) ~title =
   { title ; start_value ; end_value ; bar_length ; cur_value=start_value ;
-    init_time= Time.now () ; dirty = true ; next = Time.now () } 
+    init_time= Time.now () ; dirty = false ; next = Time.now () } 
 
 let update ~cur_value bar =
   { bar with cur_value ; dirty=true }
 
 let increment_end bar =
-  { bar with end_value=(bar.end_value +. 1.) ; dirty=true }
+  { bar with end_value=(bar.end_value +. 1.) ; dirty=false }
 
 let increment_cur bar =
   { bar with cur_value=(bar.cur_value +. 1.) ; dirty=true }
diff --git a/ocaml/Qpackage.ml b/ocaml/Qpackage.ml
index bd0d34fc..8011b23b 100644
--- a/ocaml/Qpackage.ml
+++ b/ocaml/Qpackage.ml
@@ -127,3 +127,14 @@ let get_ezfio_default directory data =
   |> aux 
 ;;
 
+let ezfio_work ezfio_file = 
+  let result = 
+    Filename.concat ezfio_file  "work"
+  in
+  begin
+    match Sys.is_directory result with
+    | `Yes -> ()
+    | _ -> Unix.mkdir result
+  end;
+  result
+;;
diff --git a/ocaml/Queuing_system.ml b/ocaml/Queuing_system.ml
index acdfd439..0c668e16 100644
--- a/ocaml/Queuing_system.ml
+++ b/ocaml/Queuing_system.ml
@@ -1,25 +1,35 @@
-open Core.Std
-open Qptypes
-
+module RunningMap = Map.Make (Id.Task)
+module TasksMap   = Map.Make (Id.Task)
+module ClientsSet = Set.Make (Id.Client)
 
 type t =
-{ queued         : Id.Task.t list ;
-  running        : (Id.Task.t, Id.Client.t) Map.Poly.t ;
-  tasks          : (Id.Task.t, string)      Map.Poly.t;
-  clients        : Id.Client.t Set.Poly.t;
+{ queued_front   : Id.Task.t list ;
+  queued_back    : Id.Task.t list ;
+  running        : Id.Client.t RunningMap.t;
+  tasks          : string TasksMap.t;
+  clients        : ClientsSet.t;
   next_client_id : Id.Client.t;
   next_task_id   : Id.Task.t;
+  number_of_queued  : int;
+  number_of_running : int;
+  number_of_tasks   : int;
+  number_of_clients : int;
 }
 
 
 
 let create () =
-  { queued         = [] ; 
-    running        = Map.Poly.empty ;
-    tasks          = Map.Poly.empty;
-    clients        = Set.Poly.empty;
+  { queued_front   = [] ; 
+    queued_back    = [] ; 
+    running        = RunningMap.empty ;
+    tasks          = TasksMap.empty;
+    clients        = ClientsSet.empty;
     next_client_id = Id.Client.of_int 1;
     next_task_id   = Id.Task.of_int 1;
+    number_of_queued  = 0;
+    number_of_running = 0;
+    number_of_tasks   = 0;
+    number_of_clients = 0;
   }
 
 
@@ -30,9 +40,11 @@ let add_task ~task q =
     q.next_task_id 
   in
   { q with
-    queued = task_id :: q.queued ;
-    tasks  = Map.add q.tasks ~key:task_id ~data:task ;
+    queued_front = task_id :: q.queued_front ;
+    tasks  = TasksMap.add task_id task q.tasks;
     next_task_id = Id.Task.increment task_id ;
+    number_of_queued = q.number_of_queued + 1;
+    number_of_tasks  = q.number_of_tasks  + 1;
   }
 
 
@@ -43,55 +55,73 @@ let add_client q =
     q.next_client_id 
   in
   { q with
-    clients = Set.add q.clients client_id;
+    clients = ClientsSet.add client_id q.clients;
     next_client_id = Id.Client.increment client_id;
+    number_of_clients = q.number_of_clients + 1;
   }, client_id
 
 
 let pop_task ~client_id q = 
-  let { queued ; running ; _ } =
+  let { queued_front ; queued_back ; running ; _ } =
     q
   in
-  assert (Set.mem q.clients client_id);
-  match queued with
+  assert (ClientsSet.mem client_id q.clients);
+  let queued_front', queued_back' =
+    match queued_front, queued_back with
+    | (l, []) -> ( [], List.rev l)
+    | t -> t
+  in
+  match queued_back' with
   | task_id :: new_queue ->
     let new_q =
       { q with
-        queued = new_queue ;
-        running = Map.add running ~key:task_id ~data:client_id ;
+        queued_front= queued_front' ;
+        queued_back = new_queue ;
+        running = RunningMap.add task_id client_id running;
+        number_of_queued  = q.number_of_queued  - 1;
+        number_of_running = q.number_of_running + 1;
       }
-    in new_q, Some task_id, (Map.find q.tasks task_id)
+    and found =
+      try Some (TasksMap.find task_id q.tasks)
+      with Not_found -> None
+    in new_q, Some task_id, found 
   | [] -> q, None, None
     
 
 let del_client ~client_id q =
-  assert (Set.mem q.clients client_id);
+  assert (ClientsSet.mem client_id q.clients);
   { q with 
-    clients = Set.remove q.clients client_id }
+    clients = ClientsSet.remove client_id q.clients;
+    number_of_clients = q.number_of_clients - 1
+  }
 
 
 let end_task ~task_id ~client_id q = 
   let { running ; tasks ; _ } =
     q
   in
-  assert (Set.mem q.clients client_id);
-  let () = 
-    match Map.Poly.find running task_id with
-    | None -> failwith "Task already finished"
-    | Some client_id_check -> assert (client_id_check = client_id)
+  assert (ClientsSet.mem client_id q.clients);
+  let () =
+    let client_id_check = 
+      try RunningMap.find task_id running with
+      Not_found -> failwith "Task already finished"
+    in
+    assert (client_id_check = client_id)
   in
   { q with
-    running  = Map.remove running task_id ;
+    running = RunningMap.remove task_id running ;
+    number_of_running = q.number_of_running - 1
   }
-    
+
 let del_task ~task_id q = 
   let { tasks ; _ } =
     q
   in
   
-  if (Map.mem tasks task_id) then
+  if (TasksMap.mem task_id tasks) then
       { q with
-        tasks    = Map.remove tasks task_id ;
+        tasks = TasksMap.remove task_id tasks;
+        number_of_tasks = q.number_of_tasks - 1;
       }
   else
       Printf.sprintf "Task %d is already deleted" (Id.Task.to_int task_id)
@@ -99,33 +129,81 @@ let del_task ~task_id q =
 
     
 
+let number_of_tasks q =
+  assert (q.number_of_tasks >= 0);
+  q.number_of_tasks
+
 let number_of_queued q =
-  Map.length q.tasks
+  assert (q.number_of_queued >= 0);
+  q.number_of_queued
 
 let number_of_running q =
-  Map.length q.running
+  assert (q.number_of_running >= 0);
+  q.number_of_running
+
+let number_of_clients q =
+  assert (q.number_of_clients >= 0);
+  q.number_of_clients
 
 
-let to_string { queued ; running ; tasks ; _ } =
+let to_string qs =
+  let { queued_back ; queued_front ; running ; tasks ; _ } = qs in
   let q =
-    List.map ~f:Id.Task.to_string queued
-    |> String.concat ~sep:" ; "
+     (List.map Id.Task.to_string queued_front) @
+     (List.map Id.Task.to_string @@ List.rev queued_back)
+    |> String.concat " ; "
   and r =
-    Map.Poly.to_alist running
-    |> List.map ~f:(fun (t,c) -> "("^(Id.Task.to_string t)^", "
+    RunningMap.bindings running
+    |> List.map (fun (t,c) -> "("^(Id.Task.to_string t)^", "
        ^(Id.Client.to_string c)^")") 
-    |> String.concat ~sep:" ; "
+    |> String.concat " ; "
   and t = 
-    Map.Poly.to_alist tasks
-    |> List.map ~f:(fun (t,c) -> "("^(Id.Task.to_string t)^", \""
+    TasksMap.bindings tasks
+    |> List.map (fun (t,c) -> "("^(Id.Task.to_string t)^", \""
        ^c^"\")") 
-    |> String.concat ~sep:" ; "
+    |> String.concat " ; "
   in
   Printf.sprintf "{
+Tasks : %d   Queued : %d   Running : %d   Clients : %d
 queued   : { %s }
 running  : { %s }
 tasks    : [ %s
            ]
-}" q r t
+}"
+(number_of_tasks qs) (number_of_queued qs) (number_of_running qs) (number_of_clients qs)
+q r t
 
   
+
+let test () =
+  let q = 
+    create ()
+    |> add_task ~task:"First Task"
+    |> add_task ~task:"Second Task"
+  in
+  let q, client_id = 
+    add_client q
+  in
+  let q, task_id, task_content =
+    match pop_task ~client_id q with
+    | q, Some x, Some y -> q, Id.Task.to_int x, y
+    | _ -> assert false
+  in
+  Printf.printf "Task_id : %d \t\t Task : %s\n" task_id task_content;
+  to_string q |> print_endline  ;
+  let q, task_id, task_content =
+    match pop_task ~client_id q with
+    | q, Some x, Some y -> q, Id.Task.to_int x, y
+    | _ -> assert false
+  in
+  Printf.printf "Task_id : %d \t\t Task : %s\n" task_id task_content;
+  let q, task_id, task_content =
+    match pop_task ~client_id q with
+    | q, None, None -> q, 0, "None"
+    | _ -> assert false
+  in
+  Printf.printf "Task_id : %d \t\t Task : %s\n"  task_id task_content;
+  q
+  |> to_string
+  |> print_endline 
+
diff --git a/ocaml/Queuing_system.mli b/ocaml/Queuing_system.mli
new file mode 100644
index 00000000..dc6836d2
--- /dev/null
+++ b/ocaml/Queuing_system.mli
@@ -0,0 +1,63 @@
+module RunningMap : Map.S with type key = Id.Task.t
+module TasksMap   : Map.S with type key = Id.Task.t
+module ClientsSet : Set.S with type elt = Id.Client.t
+
+type t = {
+  queued_front      : Id.Task.t list           ;
+  queued_back       : Id.Task.t list           ;
+  running           : Id.Client.t RunningMap.t ;
+  tasks             : string TasksMap.t        ;          
+  clients           : ClientsSet.t             ;          
+  next_client_id    : Id.Client.t              ;
+  next_task_id      : Id.Task.t                ;
+  number_of_queued  : int                      ;
+  number_of_running : int                      ;
+  number_of_tasks   : int                      ;
+  number_of_clients : int                      ;
+}
+
+(** Creates a new queuing system. Returns the new queue. *)
+val create : unit -> t
+
+(** Add a new task represented as a string. Returns the queue with the added task. *)
+val add_task : task:string -> t -> t
+
+(** Add a new client. Returns the queue and a new client_id. *)
+val add_client : t -> t * Id.Client.t
+
+(** Pops a task from the queue. The task is set as running on client client_id.
+    Returns the queue, a task_id and the content of the task. If the queue contains
+    no task, the task_id and the task content are None. *)
+val pop_task :
+  client_id:ClientsSet.elt -> t -> t * Id.Task.t option * string option
+
+(** Deletes a client from the queuing system *)
+val del_client : client_id:ClientsSet.elt -> t -> t
+
+(** Deletes a client from the queuing system. The client is assumed to be a member
+    of the set of clients. Returns the queue without the removed client. *)
+val end_task : task_id:RunningMap.key -> client_id:ClientsSet.elt -> t -> t
+
+(** Deletes a task from the queuing system. The task is assumed to be a member
+    of the map of tasks. Returns the queue without the removed task. *)
+val del_task : task_id:TasksMap.key -> t -> t
+
+(** Returns the number of tasks, assumed >= 0 *)
+val number_of_tasks : t -> int
+
+(** Returns the number of queued tasks, assumed >= 0 *)
+val number_of_queued : t -> int
+
+(** Returns the number of running tasks, assumed >= 0 *)
+val number_of_running : t -> int
+
+(** Returns the number of connected clients, assumed >= 0 *)
+val number_of_clients : t -> int
+
+(** Prints the content of the queue *)
+val to_string : t -> string
+
+(** Test function for debug *)
+val test : unit -> unit
+
+
diff --git a/ocaml/TaskServer.ml b/ocaml/TaskServer.ml
index 67d5bb07..9a1797f8 100644
--- a/ocaml/TaskServer.ml
+++ b/ocaml/TaskServer.ml
@@ -2,6 +2,23 @@ open Core.Std
 open Qptypes
 
 
+type pub_state =
+| Waiting
+| Running of string
+| Stopped
+
+let pub_state_of_string = function
+| "Waiting"  -> Waiting
+| "Stopped"  -> Stopped
+| s -> Running s
+
+let string_of_pub_state = function
+| Waiting  -> "Waiting"
+| Stopped  -> "Stopped"
+| Running s -> s
+
+
+
 type t =
 {
     queue           : Queuing_system.t ;
@@ -31,20 +48,21 @@ let zmq_context =
   ZMQ.Context.create ()
 
 
-let bind_socket ~socket_type ~socket ~address =
+let bind_socket ~socket_type ~socket ~port =
   let rec loop = function
   | 0 -> failwith @@ Printf.sprintf
-        "Unable to bind the %s socket : %s "
-        socket_type address
+        "Unable to bind the %s socket to port : %d "
+        socket_type port
   | -1 -> ()
   | i -> 
       try
-        ZMQ.Socket.bind socket address;
+        ZMQ.Socket.bind socket @@ Printf.sprintf "tcp://*:%d" port;
         loop (-1)
       with
       | Unix.Unix_error _ -> (Time.pause @@ Time.Span.of_float 1. ; loop (i-1) )
       | other_exception -> raise other_exception
-  in loop 10
+  in loop 60;
+  ZMQ.Socket.bind socket @@ Printf.sprintf "ipc:///tmp/qp_run:%d" port
 
 
 let hostname = lazy (
@@ -98,7 +116,7 @@ let stop ~port =
     let req_socket =
       ZMQ.Socket.create zmq_context ZMQ.Socket.req
     and address =
-      Printf.sprintf "tcp://%s:%d" (Lazy.force ip_address) port
+      Printf.sprintf "ipc:///tmp/qp_run:%d" port
     in
     ZMQ.Socket.set_linger_period req_socket 1_000_000;
     ZMQ.Socket.connect req_socket address;
@@ -120,7 +138,7 @@ let stop ~port =
     ZMQ.Socket.close req_socket
 
 
-let new_job msg program_state rep_socket =
+let new_job msg program_state rep_socket pair_socket =
 
     let state = 
         msg.Message.Newjob_msg.state
@@ -143,10 +161,32 @@ let new_job msg program_state rep_socket =
       }
     in
     reply_ok rep_socket;
+    string_of_pub_state Waiting
+    |> ZMQ.Socket.send pair_socket ;
     result
 
+let change_pub_state msg program_state rep_socket pair_socket =
+  let msg = 
+    match msg with
+    | `Waiting -> Waiting 
+    | `Stopped -> Stopped
+    | `Running ->
+      begin
+	let state =
+	   match program_state.state with
+	   | Some x -> x
+	   | None  -> failwith "Trying to change pub state while no job is ready"
+        in
+        Running (Message.State.to_string state)
+      end
+  in
+  reply_ok rep_socket;
+  string_of_pub_state msg
+  |> ZMQ.Socket.send pair_socket ;
 
-let end_job msg program_state rep_socket =
+  program_state
+
+let end_job msg program_state rep_socket pair_socket =
 
     let failure () =
         reply_wrong_state rep_socket;
@@ -165,7 +205,11 @@ let end_job msg program_state rep_socket =
     | Some state -> 
       begin
         if (msg.Message.Endjob_msg.state = state) then
-          success state
+          begin
+            string_of_pub_state Waiting
+            |> ZMQ.Socket.send pair_socket ;
+            success state
+          end
         else
           failure ()
       end
@@ -262,8 +306,7 @@ let del_task msg program_state rep_socket =
             }
         in
         let more = 
-            (Queuing_system.number_of_queued new_program_state.queue +
-             Queuing_system.number_of_running new_program_state.queue) > 0
+            (Queuing_system.number_of_tasks new_program_state.queue > 0)
         in
         Message.DelTaskReply (Message.DelTaskReply_msg.create ~task_id ~more)
         |> Message.to_string
@@ -355,7 +398,7 @@ let add_task msg program_state rep_socket =
 
 
 
-let get_task msg program_state rep_socket =
+let get_task msg program_state rep_socket pair_socket =
 
     let state, client_id =
       msg.Message.GetTask_msg.state, 
@@ -371,6 +414,12 @@ let get_task msg program_state rep_socket =
         let new_queue, task_id, task =
             Queuing_system.pop_task ~client_id program_state.queue
         in
+        if (Queuing_system.number_of_queued new_queue = 0) then
+          string_of_pub_state Waiting 
+          |> ZMQ.Socket.send pair_socket
+        else
+          string_of_pub_state (Running (Message.State.to_string state))
+          |> ZMQ.Socket.send pair_socket;
 
         let new_program_state = 
             { program_state with
@@ -378,21 +427,10 @@ let get_task msg program_state rep_socket =
             }
         in
 
-        match (task, task_id) with
-          | Some task, Some task_id -> 
-              begin
-                Message.GetTaskReply (Message.GetTaskReply_msg.create ~task ~task_id)
-                |> Message.to_string
-                |> ZMQ.Socket.send rep_socket ;
-                new_program_state
-              end
-          | _ -> 
-              begin
-                Message.Terminate (Message.Terminate_msg.create ())
-                |> Message.to_string
-                |> ZMQ.Socket.send rep_socket ;
-                program_state
-              end
+        Message.GetTaskReply (Message.GetTaskReply_msg.create ~task ~task_id)
+        |> Message.to_string
+        |> ZMQ.Socket.send rep_socket ;
+        new_program_state
 
     in
 
@@ -454,9 +492,9 @@ let put_psi msg rest_of_msg program_state rep_socket =
         | Some x -> x
         | None ->
           begin
-            let psi_det, psi_coef =
+            let psi_det, psi_coef, energy =
               match rest_of_msg with
-              | [ x ; y ] -> x, y
+              | [ x ; y ; e ] -> x, y, e
               | _ -> failwith "Badly formed put_psi message"
             in
             Message.Psi.create
@@ -467,6 +505,7 @@ let put_psi msg rest_of_msg program_state rep_socket =
               ~n_det_selectors:msg.Message.PutPsi_msg.n_det_selectors
               ~psi_det
               ~psi_coef
+              ~energy
           end
     in
     let new_program_state =
@@ -501,29 +540,85 @@ let get_psi msg program_state rep_socket =
 let terminate program_state rep_socket =
     reply_ok rep_socket;
     { program_state with
+      psi = None;
+      address_tcp = None;
+      address_inproc = None;
       running = false
     }
 
   
 let error msg program_state rep_socket =
-    Printf.printf "%s\n%!" msg;
     Message.Error (Message.Error_msg.create msg)
     |> Message.to_string
     |> ZMQ.Socket.send rep_socket ;
     program_state
 
+let start_pub_thread ~port = 
+    Thread.create (fun () ->
+      let timeout =
+        1000
+      in
 
+      let pair_socket =
+        ZMQ.Socket.create zmq_context ZMQ.Socket.pair
+      and address = 
+        "inproc://pair" 
+      in
+      ZMQ.Socket.connect pair_socket address;
+
+      let pub_socket =
+        ZMQ.Socket.create zmq_context ZMQ.Socket.pub
+      in
+      bind_socket ~socket_type:"PUB" ~socket:pub_socket ~port;
+
+      let pollitem =
+        ZMQ.Poll.mask_of 
+          [| (pair_socket, ZMQ.Poll.In) |]
+      in
+
+      let rec run state = 
+        let new_state =
+          let polling = 
+            ZMQ.Poll.poll ~timeout pollitem
+          in
+          if (polling.(0) = Some ZMQ.Poll.In) then
+            ZMQ.Socket.recv ~block:false pair_socket
+            |> pub_state_of_string
+          else
+            state
+        in
+        ZMQ.Socket.send pub_socket @@ string_of_pub_state new_state;
+        match state with
+        | Stopped -> ()
+        | _ -> run new_state
+      in
+      run Waiting;
+      ZMQ.Socket.set_linger_period pair_socket 1000 ;
+      ZMQ.Socket.close pair_socket;
+      ZMQ.Socket.set_linger_period pub_socket 1000 ;
+      ZMQ.Socket.close pub_socket;
+    )
 
 let run ~port =
 
+    (** Bind inproc socket for changing state of pub *)
+    let pair_socket =
+      ZMQ.Socket.create zmq_context ZMQ.Socket.pair
+    and address = 
+      "inproc://pair" 
+    in
+    ZMQ.Socket.bind pair_socket address;
+
+    let pub_thread = 
+      start_pub_thread ~port:(port+1) ()
+    in
+
     (** Bind REP socket *)
     let rep_socket =
       ZMQ.Socket.create zmq_context ZMQ.Socket.rep
-    and address =
-      Printf.sprintf "tcp://%s:%d" (Lazy.force ip_address) port
     in
-    bind_socket "REP" rep_socket address;
     ZMQ.Socket.set_linger_period rep_socket 1_000_000;
+    bind_socket "REP" rep_socket port;
 
     let initial_program_state =
     {   queue = Queuing_system.create () ;
@@ -542,6 +637,9 @@ let run ~port =
         [| (rep_socket, ZMQ.Poll.In) |]
     in
 
+    let address =
+      Printf.sprintf "tcp://%s:%d" (Lazy.force ip_address) port
+    in
     Printf.printf "Task server running : %s\n%!" address;
 
 
@@ -579,9 +677,10 @@ let run ~port =
               in
 
               (** Debug input *)
-              Printf.sprintf "%d %d : %s\n%!"
-              (Queuing_system.number_of_queued program_state.queue)
+              Printf.sprintf "q:%d  r:%d  n:%d  : %s\n%!"
+              (Queuing_system.number_of_queued  program_state.queue)
               (Queuing_system.number_of_running program_state.queue)
+              (Queuing_system.number_of_tasks   program_state.queue)
               (Message.to_string message)
               |> debug;
 
@@ -591,15 +690,18 @@ let run ~port =
                   | _     , Message.Terminate   _ -> terminate program_state rep_socket
                   | _     , Message.PutPsi      x -> put_psi x rest program_state rep_socket
                   | _     , Message.GetPsi      x -> get_psi x program_state rep_socket
-                  | None  , Message.Newjob      x -> new_job x program_state rep_socket
+                  | None  , Message.Newjob      x -> new_job x program_state rep_socket pair_socket
                   | _     , Message.Newjob      _ -> error "A job is already running" program_state rep_socket
-                  | Some _, Message.Endjob      x -> end_job x program_state rep_socket
+                  | Some _, Message.Endjob      x -> end_job x program_state rep_socket pair_socket
+                  | Some _, Message.SetRunning    -> change_pub_state `Running program_state rep_socket pair_socket
+                  | _, Message.SetWaiting    -> change_pub_state `Waiting program_state rep_socket pair_socket
+                  | _, Message.SetStopped    -> change_pub_state `Stopped program_state rep_socket pair_socket
                   | None  ,                     _ -> error "No job is running" program_state rep_socket
                   | Some _, Message.Connect     x -> connect x program_state rep_socket
                   | Some _, Message.Disconnect  x -> disconnect x program_state rep_socket
                   | Some _, Message.AddTask     x -> add_task x program_state rep_socket
                   | Some _, Message.DelTask     x -> del_task x program_state rep_socket
-                  | Some _, Message.GetTask     x -> get_task x program_state rep_socket
+                  | Some _, Message.GetTask     x -> get_task x program_state rep_socket pair_socket
                   | Some _, Message.TaskDone    x -> task_done x program_state rep_socket
                   | _     , _                     ->
                     error ("Invalid message : "^(Message.to_string message))  program_state rep_socket
@@ -614,6 +716,11 @@ let run ~port =
           end
     in main_loop initial_program_state true;
 
+    ZMQ.Socket.send pair_socket @@ string_of_pub_state Stopped;
+    Thread.join pub_thread;
+    ZMQ.Socket.close rep_socket
+
+
 
 
     
diff --git a/ocaml/TaskServer.mli b/ocaml/TaskServer.mli
index f16ddaab..e1baab12 100644
--- a/ocaml/TaskServer.mli
+++ b/ocaml/TaskServer.mli
@@ -23,9 +23,9 @@ val debug : string -> unit
 (** ZeroMQ context *)
 val zmq_context : ZMQ.Context.t
 
-(** Bind a ZMQ socket *)
+(** Bind a ZMQ socket to a TCP port and to an IPC file /tmp/qp_run.<port> *)
 val bind_socket :
-  socket_type:string -> socket:'a ZMQ.Socket.t -> address:string -> unit
+  socket_type:string -> socket:'a ZMQ.Socket.t -> port:int -> unit
 
 (** Name of the host on which the server runs *)
 val hostname : string lazy_t
@@ -43,10 +43,10 @@ val stop : port:int -> unit
 (** {1} Server functions *)
 
 (** Create a new job *)
-val new_job : Message.Newjob_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
+val new_job : Message.Newjob_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> [> `Pair] ZMQ.Socket.t -> t
 
 (** Finish a running job *)
-val end_job : Message.Endjob_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
+val end_job : Message.Endjob_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> [> `Pair] ZMQ.Socket.t -> t
 
 (** Connect a client *)
 val connect: Message.Connect_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
@@ -64,7 +64,7 @@ val task_done: Message.TaskDone_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
 val del_task: Message.DelTask_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
 
 (** The client get a new task to execute *)
-val get_task: Message.GetTask_msg.t -> t -> [> `Req ] ZMQ.Socket.t -> t
+val get_task: Message.GetTask_msg.t -> t -> [> `Req ] ZMQ.Socket.t ->  [> `Pair] ZMQ.Socket.t -> t
 
 (** Terminate server *)
 val terminate : t -> [> `Req ] ZMQ.Socket.t -> t
diff --git a/ocaml/Zmatrix.ml b/ocaml/Zmatrix.ml
new file mode 100644
index 00000000..0aae3441
--- /dev/null
+++ b/ocaml/Zmatrix.ml
@@ -0,0 +1,326 @@
+open Qptypes
+
+module StringMap = Map.Make(String)
+
+type atom_id  = int
+type angle    = Label of string | Value of float
+type distance = Label of string | Value of float
+type dihedral = Label of string | Value of float
+
+let pi = acos (-1.)
+let to_radian = pi /. 180.
+
+let rec in_range (xmin, xmax) x =
+   if (x <= xmin) then
+     in_range (xmin, xmax) (x -. xmin +. xmax )
+   else if (x > xmax) then
+     in_range (xmin, xmax) (x -. xmax +. xmin )
+   else
+     x
+
+let atom_id_of_int : int -> atom_id = 
+  fun x -> ( assert (x>0) ; x)
+
+let distance_of_float : float -> distance = 
+  fun x -> ( assert (x>=0.) ; Value x)
+
+let angle_of_float : float -> angle = 
+  fun x -> Value (in_range (-180., 180.) x)
+
+let dihedral_of_float : float -> dihedral = 
+  fun x -> Value (in_range (-360., 360.) x)
+
+
+let atom_id_of_string : string -> atom_id = 
+  fun i -> atom_id_of_int @@ int_of_string  i
+
+let distance_of_string : string -> distance =
+  fun s -> 
+    try
+      distance_of_float @@ float_of_string s
+    with _ -> Label s
+
+let angle_of_string : string -> angle =
+  fun s -> 
+    try
+      angle_of_float @@ float_of_string s
+    with _ -> Label s
+
+let dihedral_of_string : string -> dihedral =
+  fun s -> 
+    try
+      dihedral_of_float @@ float_of_string s
+    with _ -> Label s
+
+
+let int_of_atom_id : atom_id -> int = fun x -> x
+
+let float_of_distance : float StringMap.t -> distance -> float = 
+  fun map -> function
+  | Value x -> x
+  | Label s -> StringMap.find s map
+
+let float_of_angle : float StringMap.t -> angle -> float =
+  fun map -> function
+  | Value x -> x
+  | Label s -> StringMap.find s map
+
+let float_of_dihedral : float StringMap.t -> dihedral -> float =
+  fun map -> function
+  | Value x -> x
+  | Label s -> StringMap.find s map
+
+
+type line = 
+| First  of  Element.t
+| Second of (Element.t * distance)
+| Third  of (Element.t * atom_id * distance * atom_id * angle)
+| Other  of (Element.t * atom_id * distance * atom_id * angle * atom_id * dihedral )
+| Coord  of (string * float)
+
+
+let string_of_line map = 
+  let f_r = float_of_distance map
+  and f_a = float_of_angle    map
+  and f_d = float_of_dihedral map
+  and i_i = int_of_atom_id
+  in function
+| First  e ->  Printf.sprintf "%-3s" (Element.to_string e)
+| Second (e, r) -> Printf.sprintf "%-3s %5d %f" (Element.to_string e) 1 (f_r r)
+| Third  (e, i, r, j, a) -> Printf.sprintf "%-3s %5d %f %5d %f" (Element.to_string e) (i_i i) (f_r r) (i_i j) (f_a a)
+| Other  (e, i, r, j, a, k, d) -> Printf.sprintf "%-3s %5d %f %5d %f %5d %f" (Element.to_string e) (i_i i) (f_r r) (i_i j) (f_a a) (i_i k) (f_d d)
+| Coord  (c, f) -> Printf.sprintf "%s  %f" c f
+
+
+let line_of_string l =
+  let line_clean =
+    Str.split (Str.regexp " ") l
+    |> List.filter (fun x -> x <> "")
+  in
+  match line_clean with
+  | e :: [] -> First (Element.of_string e)
+  | e :: i :: r :: [] -> Second
+    (Element.of_string e,
+     distance_of_string r)
+  | e :: i :: r :: j :: a :: [] -> Third 
+    (Element.of_string e,
+     atom_id_of_string i,
+     distance_of_string r,
+     atom_id_of_string j,
+     angle_of_string a)
+  | e :: i :: r :: j :: a :: k :: d :: [] -> Other
+    (Element.of_string e,
+     atom_id_of_string i,
+     distance_of_string r,
+     atom_id_of_string j,
+     angle_of_string a,
+     atom_id_of_string k,
+     dihedral_of_string d)
+  | c :: f :: [] -> Coord (c, float_of_string f)
+  | _ -> failwith ("Syntax error: "^l)
+
+
+type t = (line array * float StringMap.t)
+
+let of_string t =
+  let l =
+    Str.split (Str.regexp "\n") t
+    |> List.map String.trim
+    |> List.filter (fun x -> x <> "")
+    |> List.map line_of_string
+  in
+
+  let l = 
+    match l with
+    | First _ :: Second _ :: Third _ :: _
+    | First _ :: Second _ :: Coord _ :: []
+    | First _ :: Second _ :: []
+    | First _ :: [] -> l
+    | _ -> failwith "Syntax error"
+  in
+
+  let (l, m) =
+    let rec work lst map = function
+    | (First  _ as x) :: rest
+    | (Second _ as x) :: rest
+    | (Third  _ as x) :: rest
+    | (Other  _ as x) :: rest -> work (x::lst) map rest
+    | (Coord  (c,f)) :: rest -> work lst (StringMap.add c f map) rest
+    | [] -> (List.rev lst, map)
+    in
+    work [] (StringMap.empty) l
+  in
+  (Array.of_list l, m)
+ 
+
+(** Linear algebra *)
+
+let (|-) (x,y,z) (x',y',z') =
+  ( x-.x', y-.y', z-.z' )
+
+let (|+) (x,y,z) (x',y',z') =
+  ( x+.x', y+.y', z+.z' )
+
+let (|.) s (x,y,z) =
+  ( s*.x, s*.y, s*.z )
+
+let dot (x,y,z) (x',y',z') =
+  x*.x' +. y*.y' +. z*.z'
+
+let norm u =
+  sqrt @@ dot u u
+
+let normalized u =
+  1. /. (norm u) |. u
+
+let cross (x,y,z) (x',y',z') =
+  ((y *. z' -. z *. y'), -. (x *. z' -. z *. x'), (x *. y' -. y *. x'))
+
+let rotation_matrix axis angle = 
+   (* Euler-Rodrigues formula for rotation matrix, taken from
+      https://github.com/jevandezande/zmatrix/blob/master/converter.py
+   *)
+   let a = 
+      (cos (angle *. to_radian *. 0.5))
+   in
+   let (b, c, d) = 
+      (-. sin (angle *. to_radian *. 0.5)) |. (normalized axis)
+   in
+   Array.of_list @@ 
+     [(a *. a +. b *. b -. c *. c -. d *. d,
+       2. *. (b *. c -. a *. d),
+       2. *. (b *. d +. a *. c));
+      (2. *. (b *. c +. a *. d),
+       a *. a +. c *. c -.b *. b -. d *. d,
+       2. *. (c *. d -. a *. b));
+      (2. *. (b *. d -. a *. c),
+       2. *. (c *. d +. a *. b),
+       a *. a +. d *. d -. b *. b -. c *. c)]
+(*
+     [(a *. a +. b *. b -. c *. c -. d *. d,
+       2. *. (b *. c +. a *. d),
+       2. *. (b *. d -. a *. c));
+      (2. *. (b *. c -. a *. d),
+       a *. a +. c *. c -.b *. b -. d *. d,
+       2. *. (c *. d +. a *. b));
+      (2. *. (b *. d +. a *. c),
+       2. *. (c *. d -. a *. b),
+       a *. a +. d *. d -. b *. b -. c *. c)]
+*)
+      
+
+
+let apply_rotation_matrix rot u =
+  (dot rot.(0) u, dot rot.(1) u, dot rot.(2) u)
+  
+let center_of_mass l =
+let (x,y,z) =
+  let sum_mass, com =
+    Array.fold_left (fun (s,com) (e,x,y,z) ->
+      let mass =
+         Positive_float.to_float @@ Element.mass e
+      in
+      (s +. mass, ( mass |. (x,y,z) ) |+ com) ) 
+      (0., (0.,0.,0.)) l
+  in
+  (1. /. sum_mass) |. com
+in
+Printf.printf "%f %f %f\n" x y z ; (x,y,z)
+
+let to_xyz (z,map) =
+  let result =
+    Array.make (Array.length z) None
+  in 
+
+  let get_cartesian_coord i =
+    match result.(i-1) with
+    | None -> failwith @@ Printf.sprintf "Atom %d is defined in the future" i
+    | Some (_, x, y, z) -> (x, y, z)
+  in
+
+
+  let append_line i' =
+    match z.(i') with
+    | First e -> 
+        result.(i') <- Some (e, 0., 0., 0.)
+    | Second (e, r) -> 
+        let r =
+          float_of_distance map r
+        in
+        result.(i') <- Some (e, 0., 0., r)
+    | Third  (e, i, r, j, a) -> 
+      begin
+        let i, r, j, a =
+          int_of_atom_id i,
+          float_of_distance map r,
+          int_of_atom_id j,
+          float_of_angle map a
+        in
+        let ui, uj =
+          get_cartesian_coord i, 
+          get_cartesian_coord j
+        in
+        let u_ij = 
+          (uj |- ui)
+        in
+        let rot = 
+          rotation_matrix (0., 1., 0.) a
+        in
+        let new_vec =
+          apply_rotation_matrix rot ( r |. (normalized u_ij))
+        in
+        let (x, y, z) =
+          new_vec |+ ui
+        in
+        result.(i') <- Some (e, x, y, z)
+      end
+    | Other  (e, i, r, j, a, k, d) -> 
+      begin
+        let i, r, j, a, k, d =
+          int_of_atom_id i,
+          float_of_distance map r,
+          int_of_atom_id j,
+          float_of_angle map a,
+          int_of_atom_id k,
+          float_of_dihedral map d
+        in
+        let ui, uj, uk =
+          get_cartesian_coord i, 
+          get_cartesian_coord j,
+          get_cartesian_coord k
+        in
+        let u_ij, u_kj =
+          (uj |- ui) , (uj |- uk)
+        in
+        let normal =
+          cross u_ij u_kj
+        in
+        let new_vec = 
+          r |. (normalized u_ij)
+          |> apply_rotation_matrix (rotation_matrix normal a)
+          |> apply_rotation_matrix (rotation_matrix u_ij d)
+        in
+        let (x, y, z) =
+          new_vec |+ ui
+        in
+        result.(i') <- Some (e, x, y, z)
+      end
+    | Coord _ -> ()
+  in
+  Array.iteri (fun i _ -> append_line i) z;
+  let result = 
+    Array.map (function
+    | Some x -> x
+    | None -> failwith "Some atoms were not defined" ) result
+  in
+  Array.to_list result
+
+
+let to_xyz_string (l,map) =
+  String.concat "\n" 
+    ( to_xyz (l,map) 
+      |> List.map (fun (e,x,y,z) -> 
+        Printf.sprintf "%s %f %f %f\n" (Element.to_string e) x y z)  )
+
+
+
diff --git a/ocaml/_tags b/ocaml/_tags
index 3f5cd9b6..0935c0bb 100644
--- a/ocaml/_tags
+++ b/ocaml/_tags
@@ -1,3 +1,3 @@
-true: package(core,cryptokit,ZMQ,sexplib.syntax)
+true: package(core,cryptokit,ZMQ,sexplib.syntax,str)
 true: thread
 false: profile
diff --git a/ocaml/qp_create_ezfio_from_xyz.ml b/ocaml/qp_create_ezfio_from_xyz.ml
index 710523e4..c79bf550 100644
--- a/ocaml/qp_create_ezfio_from_xyz.ml
+++ b/ocaml/qp_create_ezfio_from_xyz.ml
@@ -19,7 +19,7 @@ let spec =
      ~doc:"string Name of the pseudopotential"
   +> flag "cart" no_arg
      ~doc:" Compute AOs in the Cartesian basis set (6d, 10f, ...)"
-  +> anon ("xyz_file" %: file )
+  +> anon ("(xyz_file|zmt_file)" %: file )
 
 
 (** Handle dummy atoms placed on bonds *)
@@ -93,7 +93,7 @@ let run ?o b c d m p cart xyz_file =
 
   (* Read molecule *)
   let molecule =
-    (Molecule.of_xyz_file xyz_file ~charge:(Charge.of_int c)
+    (Molecule.of_file xyz_file ~charge:(Charge.of_int c)
       ~multiplicity:(Multiplicity.of_int m) )
   in
   let dummy =
@@ -309,7 +309,8 @@ let run ?o b c d m p cart xyz_file =
     | None ->
       begin
         match String.rsplit2 ~on:'.' xyz_file with
-        | Some (x,"xyz") -> x^".ezfio"
+        | Some (x,"xyz") 
+        | Some (x,"zmt") -> x^".ezfio"
         | _ -> xyz_file^".ezfio"
       end
   in
@@ -640,9 +641,10 @@ let command =
 
 ============================
 
-Creates an EZFIO directory from a standard xyz file.  The basis set is defined
-as a single string if all the atoms are taken from the same basis set,
-otherwise specific elements can be defined as follows:
+Creates an EZFIO directory from a standard xyz file or from a z-matrix file
+in Gaussian format. The basis set is defined as a single string if all the
+atoms are taken from the same basis set, otherwise specific elements can be
+defined as follows:
 
  -b \"cc-pcvdz | H:cc-pvdz | C:6-31g\"
 
diff --git a/ocaml/qp_create_guess.ml b/ocaml/qp_create_guess.ml
new file mode 100644
index 00000000..62af57de
--- /dev/null
+++ b/ocaml/qp_create_guess.ml
@@ -0,0 +1,141 @@
+open Qputils
+open Qptypes
+open Core.Std
+
+let run ~multiplicity ezfio_file =
+  if (not (Sys.file_exists_exn ezfio_file)) then
+    failwith ("EZFIO directory "^ezfio_file^" not found");
+  Ezfio.set_file ezfio_file;
+  let d =
+    Input.Determinants_by_hand.read ()
+  in
+  let m =
+    Multiplicity.of_int multiplicity
+  in
+  let ne = 
+    Ezfio.get_electrons_elec_alpha_num () +
+    Ezfio.get_electrons_elec_beta_num () 
+    |> Elec_number.of_int
+  in
+  let alpha, beta = 
+    let (a,b) = 
+      Multiplicity.to_alpha_beta ne m 
+    in
+    (Elec_alpha_number.to_int a, Elec_beta_number.to_int b)
+  in
+  let n_open_shells =
+    alpha - beta
+  in
+  let mo_tot_num = 
+    Ezfio.get_mo_basis_mo_tot_num ()
+  in
+  let build_list_of_dets ne n_closed n_open =
+    let init = 
+      Array.create ~len:n_closed Bit.One 
+      |> Array.to_list
+    in
+    let rec set_electron accu = function
+    | 1 ->  [ Bit.One :: accu ]
+    | i -> 
+          assert (i>1);
+          let rest =
+            set_electron (Bit.Zero :: accu) (i-1)
+          in
+          (Bit.One::accu) :: rest
+    in
+    let rec extend accu = function 
+    | 0 -> List.rev accu
+    | i -> extend (Bit.Zero::accu) (i-1)
+    in
+    let rec set_n_electrons accu imax = function
+    | 0 -> []
+    | 1 -> set_electron accu imax
+    | i ->
+          assert (i>1);
+          let l =
+            set_electron accu (imax-1)
+          in
+          List.map ~f:(fun x -> set_n_electrons x (imax-1) (i-1)) l
+          |> List.concat
+    in
+    set_n_electrons init n_open ne
+          |> List.filter ~f:(fun x -> List.length x <= n_closed+n_open) 
+          |> List.map ~f:(fun x -> extend x (((mo_tot_num-1)/64+1)*64 - List.length x))
+  in
+
+  let alpha_new = 
+    (Elec_number.to_int ne + 1)/2
+  and beta_new = 
+    Elec_number.to_int ne/2
+  in
+  let l_alpha = 
+    build_list_of_dets ((alpha-beta+1)/2) beta n_open_shells
+  in 
+  let l_beta = 
+    if alpha_new = beta_new then
+      l_alpha
+    else
+      build_list_of_dets ((alpha-beta)/2)beta n_open_shells 
+  in
+
+  let n_int = 
+    Bitlist.n_int_of_mo_tot_num mo_tot_num
+  in
+  let determinants = 
+    List.map l_alpha ~f:(fun x -> List.map l_beta ~f:(fun y -> (x,y) ))
+    |> List.concat
+    |> List.map ~f:(fun pair -> Determinant.of_bitlist_couple ~n_int
+      ~alpha:(Elec_alpha_number.of_int alpha_new)
+      ~beta:(Elec_beta_number.of_int beta_new) pair )
+  in
+  let c = 
+    Array.create ~len:(List.length determinants) (Det_coef.of_float 1.)
+  in
+ 
+  determinants 
+  |> List.map ~f:(fun x -> Determinant.to_string ~mo_tot_num:(MO_number.of_int mo_tot_num) x) 
+  |> List.iter ~f:(fun x -> Printf.printf "%s\n\n%!" x);
+
+  let l =
+    List.length determinants
+  in
+  if l > 0 then
+    begin
+      let d = 
+        let s = (Float.of_int (alpha - beta)) *. 0.5 in
+        let open Input.Determinants_by_hand in
+        { d with n_int ; 
+          n_det = Det_number.of_int ~min:1 ~max:l  l;
+          expected_s2 = Positive_float.of_float (s *. (s +. 1.)) ;
+          psi_coef = c;
+          psi_det = Array.of_list determinants;
+        }
+      in
+      Input.Determinants_by_hand.write d;
+      Ezfio.set_determinants_read_wf true
+    end
+  else
+    Ezfio.set_determinants_read_wf false
+  
+
+
+let spec =
+  let open Command.Spec in
+  empty
+  +> flag "m" (required int)
+     ~doc:"int Spin multiplicity"
+  +> anon ("ezfio_file" %: string)
+
+let () = 
+  Command.basic
+  ~summary: "Quantum Package command"
+  ~readme:( fun () -> "
+Creates an open-shell multiplet initial guess\n\n" )
+  spec
+  (fun multiplicity ezfio_file () ->
+    run ~multiplicity ezfio_file
+  )
+  |> Command.run   ~version: Git.sha1   ~build_info: Git.message
+
+
+
diff --git a/ocaml/qp_overlap_of_wf.ml b/ocaml/qp_overlap_of_wf.ml
new file mode 100644
index 00000000..816256fa
--- /dev/null
+++ b/ocaml/qp_overlap_of_wf.ml
@@ -0,0 +1,66 @@
+open Input_determinants_by_hand
+open Qptypes
+
+let () =
+  let ezfio, ezfio' =
+    try
+      Sys.argv.(1), Sys.argv.(2)
+    with Invalid_argument _ ->
+      raise (Invalid_argument (Printf.sprintf
+         "Syntax : %s EZFIO1 EZFIO2" Sys.argv.(0)))
+  in
+
+  let fetch_wf filename =
+    Ezfio.set_file filename;
+    let mo_tot_num =
+      Ezfio.get_mo_basis_mo_tot_num ()
+      |> MO_number.of_int
+    in
+    let d =
+      Determinants_by_hand.read ()
+    in
+    let n_det =
+      Det_number.to_int d.Determinants_by_hand.n_det
+    in
+    let keys = 
+      Array.map (Determinant.to_string ~mo_tot_num) 
+        d.Determinants_by_hand.psi_det
+    and values =
+      Array.map Det_coef.to_float
+        d.Determinants_by_hand.psi_coef
+    in
+    let hash = 
+      Hashtbl.create n_det
+    in
+    for i=0 to n_det-1
+    do
+      Hashtbl.add hash keys.(i) values.(i);
+    done;
+    hash
+  in
+
+  let overlap wf wf' =
+    let result, norm, norm' = 
+      Hashtbl.fold (fun k c (accu,norm,norm') ->
+        let c' =
+          try  Hashtbl.find wf' k 
+          with Not_found -> 0.
+        in
+        (accu +. c *. c' , 
+        norm +. c *. c  , 
+        norm'+. c'*. c' ) 
+      ) wf (0.,0.,0.)
+    in 
+    result /. (norm *. norm')
+  in
+
+  let wf, wf' = 
+     fetch_wf ezfio,
+     fetch_wf ezfio'
+  in
+
+  let o = 
+    overlap wf wf'
+  in
+  print_float (abs_float o)
+  
diff --git a/ocaml/qp_run.ml b/ocaml/qp_run.ml
index 1d44f35f..e8c8d05a 100644
--- a/ocaml/qp_run.ml
+++ b/ocaml/qp_run.ml
@@ -15,7 +15,7 @@ let print_list () =
 let () = 
   Random.self_init ()
 
-let run ~master exe ezfio_file =
+let run slave exe ezfio_file =
 
 
   (** Check availability of the ports *)
@@ -28,7 +28,7 @@ let run ~master exe ezfio_file =
     in
     let rec try_new_port port_number =
       try 
-        List.iter [ 0;1;2;3;4 ] ~f:(fun i ->
+        List.iter [ 0;1;2;3;4;5;6;7;8;9 ] ~f:(fun i ->
             let address = 
               Printf.sprintf "tcp://%s:%d" (Lazy.force TaskServer.ip_address) (port_number+i)
             in
@@ -43,6 +43,7 @@ let run ~master exe ezfio_file =
       try_new_port 41279
     in
     ZMQ.Socket.close dummy_socket;
+    ZMQ.Context.terminate zmq_context;
     result
   in
   let time_start = 
@@ -74,16 +75,23 @@ let run ~master exe ezfio_file =
     | 0 -> ()
     | i -> failwith "Error: Input inconsistent\n"
   end;
-  begin
-    match master with
-    | Some address -> Unix.putenv ~key:"QP_RUN_ADDRESS_MASTER" ~data:address
-    | None -> ()
-  end;
 
-  (** Start task server *)
-  let address =
-    Printf.sprintf "tcp://%s:%d" (Lazy.force TaskServer.ip_address) port_number
+  let qp_run_address_filename = 
+   Filename.concat (Qpackage.ezfio_work ezfio_file) "qp_run_address"
   in
+
+  let () = 
+    if slave then
+      try
+        let address = 
+          In_channel.read_all qp_run_address_filename
+          |> String.strip
+        in
+        Unix.putenv ~key:"QP_RUN_ADDRESS_MASTER" ~data:address
+      with Sys_error _ -> failwith "No master is not running"
+  in
+       
+  (** Start task server *)
   let task_thread =
      let thread = 
       Thread.create ( fun () -> 
@@ -91,7 +99,16 @@ let run ~master exe ezfio_file =
      in
      thread ();
   in
+  let address =
+    Printf.sprintf "tcp://%s:%d" (Lazy.force TaskServer.ip_address) port_number
+  in
   Unix.putenv ~key:"QP_RUN_ADDRESS" ~data:address;
+  let () = 
+    if (not slave) then
+      Out_channel.with_file qp_run_address_filename  ~f:(
+        fun oc -> Out_channel.output_lines oc [address]) 
+  in
+
 
   (** Run executable *)
   let prefix = 
@@ -110,6 +127,8 @@ let run ~master exe ezfio_file =
 
   TaskServer.stop ~port:port_number;
   Thread.join task_thread;
+  if (not slave) then
+    Sys.remove qp_run_address_filename;
 
   let duration = Time.diff (Time.now()) time_start 
   |> Core.Span.to_string in
@@ -118,8 +137,8 @@ let run ~master exe ezfio_file =
 let spec = 
   let open Command.Spec in
   empty
-  +> flag "master" (optional string)
-     ~doc:("address Address of the master process")
+  +> flag "slave" no_arg
+     ~doc:(" Needed for slave tasks")
   +> anon ("executable" %: string)
   +> anon ("ezfio_file" %: string)
 ;;
@@ -137,8 +156,8 @@ Executes a Quantum Package binary file among these:\n\n"
     )
   )
   spec
-  (fun master exe ezfio_file () ->
-    run ~master exe ezfio_file
+  (fun slave exe ezfio_file () ->
+    run slave exe ezfio_file
   )
   |> Command.run   ~version: Git.sha1   ~build_info: Git.message
 
diff --git a/ocaml/qptypes_generator.ml b/ocaml/qptypes_generator.ml
index d04d6629..ee988ccb 100644
--- a/ocaml/qptypes_generator.ml
+++ b/ocaml/qptypes_generator.ml
@@ -47,12 +47,8 @@ let input_data = "
 
 * States_number : int 
   assert (x > 0) ; 
-  if (x > 100) then
-    warning \"More than 100 states\";
-  if (Ezfio.has_determinants_n_states_diag ()) then
-    assert (x <= (Ezfio.get_determinants_n_states_diag ()))
-  else if (Ezfio.has_determinants_n_states ()) then
-    assert (x <= (Ezfio.get_determinants_n_states ()));
+  if (x > 1000) then
+    warning \"More than 1000 states\";
 
 * Bit_kind_size : int  
   begin match x with
diff --git a/plugins/All_singles/NEEDED_CHILDREN_MODULES b/plugins/All_singles/NEEDED_CHILDREN_MODULES
index bb97ddb9..ee0ff040 100644
--- a/plugins/All_singles/NEEDED_CHILDREN_MODULES
+++ b/plugins/All_singles/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Generators_restart Perturbation Properties Selectors_no_sorted Utils
+Generators_restart Perturbation Properties Selectors_no_sorted Utils Davidson
diff --git a/plugins/All_singles/README.rst b/plugins/All_singles/README.rst
index b4b3f517..d3888edc 100644
--- a/plugins/All_singles/README.rst
+++ b/plugins/All_singles/README.rst
@@ -6,7 +6,77 @@ Needed Modules
 ==============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart>`_
+* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
+* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
+* `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_
+* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
+
 Documentation
 =============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
+
+
+h_apply_just_1h_1p
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_just_1h_1p_diexc
+  Undocumented
+
+
+h_apply_just_1h_1p_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_just_1h_1p_diexcp
+  Undocumented
+
+
+h_apply_just_1h_1p_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_just_mono
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_just_mono_diexc
+  Undocumented
+
+
+h_apply_just_mono_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_just_mono_diexcp
+  Undocumented
+
+
+h_apply_just_mono_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`restart_more_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/All_singles/all_singles.irp.f#L1>`_
+  Generates and select single excitations
+  on the top of a given restart wave function
+
+
+`routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/All_singles/all_singles.irp.f#L11>`_
+  Undocumented
+
diff --git a/plugins/CAS_SD/.gitignore b/plugins/CAS_SD/.gitignore
index b8827b3b..380d6cbf 100644
--- a/plugins/CAS_SD/.gitignore
+++ b/plugins/CAS_SD/.gitignore
@@ -22,6 +22,9 @@ Properties
 Pseudo
 Selectors_full
 Utils
+ZMQ
+cas_s
+cas_s_selected
 cas_sd
 cas_sd_selected
 ezfio_interface.irp.f
diff --git a/plugins/CAS_SD/H_apply.irp.f b/plugins/CAS_SD/H_apply.irp.f
index 35c45fb6..f1d0c66b 100644
--- a/plugins/CAS_SD/H_apply.irp.f
+++ b/plugins/CAS_SD/H_apply.irp.f
@@ -3,6 +3,7 @@ BEGIN_SHELL [ /usr/bin/env python ]
 from generate_h_apply import *
 
 s = H_apply("CAS_SD")
+s.unset_skip()
 print s
 
 s = H_apply("CAS_SD_selected_no_skip")
@@ -12,6 +13,7 @@ print s
 
 s = H_apply("CAS_SD_selected")
 s.set_selection_pt2("epstein_nesbet_2x2")
+s.unset_skip()
 print s
 
 s = H_apply("CAS_SD_PT2")
@@ -22,13 +24,9 @@ print s
 s = H_apply("CAS_S",do_double_exc=False)
 print s
 
-s = H_apply("CAS_S_selected_no_skip",do_double_exc=False)
-s.set_selection_pt2("epstein_nesbet_2x2")
-s.unset_skip()
-print s
-
 s = H_apply("CAS_S_selected",do_double_exc=False)
 s.set_selection_pt2("epstein_nesbet_2x2")
+s.unset_skip()
 print s
 
 s = H_apply("CAS_S_PT2",do_double_exc=False)
diff --git a/plugins/CAS_SD/NEEDED_CHILDREN_MODULES b/plugins/CAS_SD/NEEDED_CHILDREN_MODULES
index f7264a0f..0b7ce8a9 100644
--- a/plugins/CAS_SD/NEEDED_CHILDREN_MODULES
+++ b/plugins/CAS_SD/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Perturbation Selectors_full Generators_CAS
+Perturbation Selectors_full Generators_CAS Davidson
diff --git a/plugins/CAS_SD/README.rst b/plugins/CAS_SD/README.rst
index f2d76615..11f5d4cc 100644
--- a/plugins/CAS_SD/README.rst
+++ b/plugins/CAS_SD/README.rst
@@ -118,6 +118,106 @@ Documentation
   Undocumented
 
 
+h_apply_cas_s
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_cas_s_diexc
+  Undocumented
+
+
+h_apply_cas_s_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_cas_s_diexcp
+  Undocumented
+
+
+h_apply_cas_s_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_cas_s_pt2
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_cas_s_pt2_diexc
+  Undocumented
+
+
+h_apply_cas_s_pt2_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_cas_s_pt2_diexcp
+  Undocumented
+
+
+h_apply_cas_s_pt2_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_cas_s_selected
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_cas_s_selected_diexc
+  Undocumented
+
+
+h_apply_cas_s_selected_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_cas_s_selected_diexcp
+  Undocumented
+
+
+h_apply_cas_s_selected_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_cas_s_selected_no_skip
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_cas_s_selected_no_skip_diexc
+  Undocumented
+
+
+h_apply_cas_s_selected_no_skip_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_cas_s_selected_no_skip_diexcp
+  Undocumented
+
+
+h_apply_cas_s_selected_no_skip_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
 h_apply_cas_sd
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
diff --git a/plugins/CAS_SD/cas_s_selected.irp.f b/plugins/CAS_SD/cas_s_selected.irp.f
index 802de171..7c77b529 100644
--- a/plugins/CAS_SD/cas_s_selected.irp.f
+++ b/plugins/CAS_SD/cas_s_selected.irp.f
@@ -12,6 +12,7 @@ program full_ci
   
   pt2 = 1.d0
   diag_algorithm = "Lapack"
+
   if (N_det > N_det_max) then
     call diagonalize_CI
     call save_wavefunction
@@ -28,49 +29,84 @@ program full_ci
     print *,  'E+PT2    = ', CI_energy+pt2
     print *,  '-----'
   endif
+  double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
+  double precision :: E_CI_before(N_states)
+  if(read_wf)then
+   call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
+   h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
+   selection_criterion = dabs(psi_coef(N_det,1) *  (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
+   soft_touch selection_criterion
+  endif
 
+
+  integer :: n_det_before
+  print*,'Beginning the selection ...'
+  E_CI_before(1:N_states) = CI_energy(1:N_states)
   do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
-    call H_apply_CAS_S_selected_no_skip(pt2, norm_pert, H_pert_diag,  N_st)
+    n_det_before = N_det
+    call H_apply_CAS_SD_selected(pt2, norm_pert, H_pert_diag,  N_st)
 
     PROVIDE  psi_coef
     PROVIDE  psi_det
     PROVIDE  psi_det_sorted
 
-    if (N_det > N_det_max) then
-       psi_det = psi_det_sorted
-       psi_coef = psi_coef_sorted
-       N_det = N_det_max
-       soft_touch N_det psi_det psi_coef
-    endif
     call diagonalize_CI
+
+    if (N_det > N_det_max) then
+      N_det = N_det_max
+      psi_det = psi_det_sorted
+      psi_coef = psi_coef_sorted
+      touch N_det psi_det psi_coef psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted
+    endif
+
+
     call save_wavefunction
-    print *,  'N_det    = ', N_det
-    print *,  'N_states = ', N_states
-    print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
+    if(n_det_before == N_det)then
+     selection_criterion = selection_criterion * 0.5d0
+    endif
+    print *,  'N_det          = ', N_det
+    print *,  'N_states       = ', N_states
+    do  k = 1, N_states
+    print*,'State ',k
+    print *,  'PT2            = ', pt2(k)
+    print *,  'E              = ', CI_energy(k)
+    print *,  'E(before)+PT2  = ', E_CI_before(k)+pt2(k)
+    enddo
     print *,  '-----'
+    if(N_states.gt.1)then
+     print*,'Variational Energy difference'
+     do i = 2, N_states
+      print*,'Delta E = ',CI_energy(i) - CI_energy(1)
+     enddo
+    endif
+    if(N_states.gt.1)then
+     print*,'Variational + perturbative Energy difference'
+     do i = 2, N_states
+      print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
+     enddo
+    endif
+    E_CI_before(1:N_states) = CI_energy(1:N_states)
     call ezfio_set_cas_sd_energy(CI_energy(1))
   enddo
-  call diagonalize_CI
-
+   N_det = min(N_det_max,N_det)
+   touch N_det psi_det psi_coef
+   call diagonalize_CI
    if(do_pt2_end)then
     print*,'Last iteration only to compute the PT2'
     threshold_selectors = 1.d0
     threshold_generators = 0.999d0
-    call H_apply_CAS_S_PT2(pt2, norm_pert, H_pert_diag,  N_st)
+    call H_apply_CAS_SD_PT2(pt2, norm_pert, H_pert_diag,  N_st)
 
     print *,  'Final step'
     print *,  'N_det    = ', N_det
     print *,  'N_states = ', N_states
     print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  'E        = ', CI_energy(1:N_states)
+    print *,  'E+PT2    = ', CI_energy(1:N_states)+pt2(1:N_states)
     print *,  '-----'
     call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
    endif
 
-
   integer :: exc_max, degree_min
   exc_max = 0
   print *,  'CAS determinants : ', N_det_cas
@@ -79,6 +115,7 @@ program full_ci
       call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
       exc_max = max(exc_max,degree)
     enddo
+    print *,  psi_coef_cas_diagonalized(i,:)
     call debug_det(psi_cas(1,1,i),N_int)
     print *,  ''
   enddo
diff --git a/plugins/CAS_SD/cas_sd.irp.f b/plugins/CAS_SD/cas_sd.irp.f
index a5fc39b2..e2e8cb1f 100644
--- a/plugins/CAS_SD/cas_sd.irp.f
+++ b/plugins/CAS_SD/cas_sd.irp.f
@@ -1,7 +1,6 @@
 program full_ci
   implicit none
   integer                        :: i,k
-  integer                        :: N_det_old
 
   
   double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
@@ -11,9 +10,9 @@ program full_ci
   character*(64)                 :: perturbation
   PROVIDE N_det_cas
   
-  N_det_old = 0
   pt2 = 1.d0
   diag_algorithm = "Lapack"
+
   if (N_det > N_det_max) then
     call diagonalize_CI
     call save_wavefunction
@@ -30,36 +29,68 @@ program full_ci
     print *,  'E+PT2    = ', CI_energy+pt2
     print *,  '-----'
   endif
+  double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
+  double precision :: E_CI_before(N_states)
+  if(read_wf)then
+   call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
+   h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
+   selection_criterion = dabs(psi_coef(N_det,1) *  (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
+   soft_touch selection_criterion
+  endif
 
+
+  integer :: n_det_before
+  print*,'Beginning the selection ...'
+  E_CI_before(1:N_states) = CI_energy(1:N_states)
   do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
-    N_det_old = N_det
+    n_det_before = N_det
     call H_apply_CAS_SD(pt2, norm_pert, H_pert_diag,  N_st)
 
     PROVIDE  psi_coef
     PROVIDE  psi_det
     PROVIDE  psi_det_sorted
 
-    if (N_det > N_det_max) then
-       psi_det = psi_det_sorted
-       psi_coef = psi_coef_sorted
-       N_det = N_det_max
-       soft_touch N_det psi_det psi_coef
-    endif
     call diagonalize_CI
-    call save_wavefunction
-    print *,  'N_det    = ', N_det
-    print *,  'N_states = ', N_states
-    print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
-    print *,  '-----'
-    call ezfio_set_cas_sd_energy(CI_energy(1))
-    if (N_det == N_det_old) then
-      exit
-    endif
-  enddo
-  call diagonalize_CI
 
+    if (N_det > N_det_max) then
+      N_det = N_det_max
+      psi_det = psi_det_sorted
+      psi_coef = psi_coef_sorted
+      touch N_det psi_det psi_coef psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted
+    endif
+
+
+    call save_wavefunction
+    if(n_det_before == N_det)then
+     selection_criterion = selection_criterion * 0.5d0
+    endif
+    print *,  'N_det          = ', N_det
+    print *,  'N_states       = ', N_states
+    do  k = 1, N_states
+    print*,'State ',k
+    print *,  'PT2            = ', pt2(k)
+    print *,  'E              = ', CI_energy(k)
+    print *,  'E(before)+PT2  = ', E_CI_before(k)+pt2(k)
+    enddo
+    print *,  '-----'
+    if(N_states.gt.1)then
+     print*,'Variational Energy difference'
+     do i = 2, N_states
+      print*,'Delta E = ',CI_energy(i) - CI_energy(1)
+     enddo
+    endif
+    if(N_states.gt.1)then
+     print*,'Variational + perturbative Energy difference'
+     do i = 2, N_states
+      print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
+     enddo
+    endif
+    E_CI_before(1:N_states) = CI_energy(1:N_states)
+    call ezfio_set_cas_sd_energy(CI_energy(1))
+  enddo
+   N_det = min(N_det_max,N_det)
+   touch N_det psi_det psi_coef
+   call diagonalize_CI
    if(do_pt2_end)then
     print*,'Last iteration only to compute the PT2'
     threshold_selectors = 1.d0
@@ -70,13 +101,12 @@ program full_ci
     print *,  'N_det    = ', N_det
     print *,  'N_states = ', N_states
     print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  'E        = ', CI_energy(1:N_states)
+    print *,  'E+PT2    = ', CI_energy(1:N_states)+pt2(1:N_states)
     print *,  '-----'
     call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
    endif
 
-
   integer :: exc_max, degree_min
   exc_max = 0
   print *,  'CAS determinants : ', N_det_cas
@@ -85,6 +115,7 @@ program full_ci
       call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
       exc_max = max(exc_max,degree)
     enddo
+    print *,  psi_coef_cas_diagonalized(i,:)
     call debug_det(psi_cas(1,1,i),N_int)
     print *,  ''
   enddo
diff --git a/plugins/CAS_SD/cas_sd_selected.irp.f b/plugins/CAS_SD/cas_sd_selected.irp.f
index caed690c..d12e8430 100644
--- a/plugins/CAS_SD/cas_sd_selected.irp.f
+++ b/plugins/CAS_SD/cas_sd_selected.irp.f
@@ -12,6 +12,7 @@ program full_ci
   
   pt2 = 1.d0
   diag_algorithm = "Lapack"
+
   if (N_det > N_det_max) then
     call diagonalize_CI
     call save_wavefunction
@@ -28,32 +29,68 @@ program full_ci
     print *,  'E+PT2    = ', CI_energy+pt2
     print *,  '-----'
   endif
+  double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
+  double precision :: E_CI_before(N_states)
+  if(read_wf)then
+   call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
+   h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
+   selection_criterion = dabs(psi_coef(N_det,1) *  (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
+   soft_touch selection_criterion
+  endif
 
+
+  integer :: n_det_before
+  print*,'Beginning the selection ...'
+  E_CI_before(1:N_states) = CI_energy(1:N_states)
   do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
+    n_det_before = N_det
     call H_apply_CAS_SD_selected(pt2, norm_pert, H_pert_diag,  N_st)
 
     PROVIDE  psi_coef
     PROVIDE  psi_det
     PROVIDE  psi_det_sorted
 
-    if (N_det > N_det_max) then
-       psi_det = psi_det_sorted
-       psi_coef = psi_coef_sorted
-       N_det = N_det_max
-       soft_touch N_det psi_det psi_coef
-    endif
     call diagonalize_CI
+
+    if (N_det > N_det_max) then
+      N_det = N_det_max
+      psi_det = psi_det_sorted
+      psi_coef = psi_coef_sorted
+      touch N_det psi_det psi_coef psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted
+    endif
+
+
     call save_wavefunction
-    print *,  'N_det    = ', N_det
-    print *,  'N_states = ', N_states
-    print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
+    if(n_det_before == N_det)then
+     selection_criterion = selection_criterion * 0.5d0
+    endif
+    print *,  'N_det          = ', N_det
+    print *,  'N_states       = ', N_states
+    do  k = 1, N_states
+    print*,'State ',k
+    print *,  'PT2            = ', pt2(k)
+    print *,  'E              = ', CI_energy(k)
+    print *,  'E(before)+PT2  = ', E_CI_before(k)+pt2(k)
+    enddo
     print *,  '-----'
+    if(N_states.gt.1)then
+     print*,'Variational Energy difference'
+     do i = 2, N_states
+      print*,'Delta E = ',CI_energy(i) - CI_energy(1)
+     enddo
+    endif
+    if(N_states.gt.1)then
+     print*,'Variational + perturbative Energy difference'
+     do i = 2, N_states
+      print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
+     enddo
+    endif
+    E_CI_before(1:N_states) = CI_energy(1:N_states)
     call ezfio_set_cas_sd_energy(CI_energy(1))
   enddo
-  call diagonalize_CI
-
+   N_det = min(N_det_max,N_det)
+   touch N_det psi_det psi_coef
+   call diagonalize_CI
    if(do_pt2_end)then
     print*,'Last iteration only to compute the PT2'
     threshold_selectors = 1.d0
@@ -64,13 +101,12 @@ program full_ci
     print *,  'N_det    = ', N_det
     print *,  'N_states = ', N_states
     print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  'E        = ', CI_energy(1:N_states)
+    print *,  'E+PT2    = ', CI_energy(1:N_states)+pt2(1:N_states)
     print *,  '-----'
     call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
    endif
 
-
   integer :: exc_max, degree_min
   exc_max = 0
   print *,  'CAS determinants : ', N_det_cas
@@ -79,6 +115,7 @@ program full_ci
       call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
       exc_max = max(exc_max,degree)
     enddo
+    print *,  psi_cas_coef(i,:)
     call debug_det(psi_cas(1,1,i),N_int)
     print *,  ''
   enddo
diff --git a/plugins/CAS_SD/tree_dependency.png b/plugins/CAS_SD/tree_dependency.png
index 185c2b27..e53499c9 100644
Binary files a/plugins/CAS_SD/tree_dependency.png and b/plugins/CAS_SD/tree_dependency.png differ
diff --git a/plugins/CID/NEEDED_CHILDREN_MODULES b/plugins/CID/NEEDED_CHILDREN_MODULES
index afc8cfd4..1632a44d 100644
--- a/plugins/CID/NEEDED_CHILDREN_MODULES
+++ b/plugins/CID/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Selectors_full SingleRefMethod
+Selectors_full SingleRefMethod Davidson
diff --git a/plugins/CIS/NEEDED_CHILDREN_MODULES b/plugins/CIS/NEEDED_CHILDREN_MODULES
index afc8cfd4..1632a44d 100644
--- a/plugins/CIS/NEEDED_CHILDREN_MODULES
+++ b/plugins/CIS/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Selectors_full SingleRefMethod
+Selectors_full SingleRefMethod Davidson
diff --git a/plugins/CISD/NEEDED_CHILDREN_MODULES b/plugins/CISD/NEEDED_CHILDREN_MODULES
index afc8cfd4..1632a44d 100644
--- a/plugins/CISD/NEEDED_CHILDREN_MODULES
+++ b/plugins/CISD/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Selectors_full SingleRefMethod
+Selectors_full SingleRefMethod Davidson
diff --git a/plugins/Casino/NEEDED_CHILDREN_MODULES b/plugins/Casino/NEEDED_CHILDREN_MODULES
index aae89501..34de8ddb 100644
--- a/plugins/Casino/NEEDED_CHILDREN_MODULES
+++ b/plugins/Casino/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Determinants
+Determinants Davidson
diff --git a/plugins/DDCI_selected/NEEDED_CHILDREN_MODULES b/plugins/DDCI_selected/NEEDED_CHILDREN_MODULES
index f7264a0f..0b7ce8a9 100644
--- a/plugins/DDCI_selected/NEEDED_CHILDREN_MODULES
+++ b/plugins/DDCI_selected/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Perturbation Selectors_full Generators_CAS
+Perturbation Selectors_full Generators_CAS Davidson
diff --git a/plugins/FCIdump/NEEDED_CHILDREN_MODULES b/plugins/FCIdump/NEEDED_CHILDREN_MODULES
index aae89501..34de8ddb 100644
--- a/plugins/FCIdump/NEEDED_CHILDREN_MODULES
+++ b/plugins/FCIdump/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Determinants
+Determinants Davidson
diff --git a/plugins/FOBOCI/H_apply_dressed_autonom.irp.f b/plugins/FOBOCI/H_apply_dressed_autonom.irp.f
index 69929afd..abe6ef2e 100644
--- a/plugins/FOBOCI/H_apply_dressed_autonom.irp.f
+++ b/plugins/FOBOCI/H_apply_dressed_autonom.irp.f
@@ -273,7 +273,7 @@ subroutine H_apply_dressed_pert_monoexc(key_in, hole_1,particl_1,i_generator,ipr
   integer,parameter              :: size_max = 3072
   
     integer, intent(in) :: Ndet_generators
-    double precision, intent(in) :: E_ref
+    double precision, intent(inout) :: E_ref
     double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
     integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
 
@@ -438,7 +438,7 @@ subroutine H_apply_dressed_pert(delta_ij_generators_,  Ndet_generators,psi_det_g
   
   
     integer, intent(in) :: Ndet_generators
-    double precision, intent(in) :: E_ref
+    double precision, intent(inout) :: E_ref
     double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators)
     integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators)
 
diff --git a/plugins/FOBOCI/NEEDED_CHILDREN_MODULES b/plugins/FOBOCI/NEEDED_CHILDREN_MODULES
index f6c0c1c4..16fce081 100644
--- a/plugins/FOBOCI/NEEDED_CHILDREN_MODULES
+++ b/plugins/FOBOCI/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Perturbation Selectors_no_sorted Hartree_Fock
+Perturbation Selectors_no_sorted Hartree_Fock Davidson CISD
diff --git a/plugins/FOBOCI/dress_simple.irp.f b/plugins/FOBOCI/dress_simple.irp.f
index 99566a8e..a18f8fe5 100644
--- a/plugins/FOBOCI/dress_simple.irp.f
+++ b/plugins/FOBOCI/dress_simple.irp.f
@@ -207,16 +207,16 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener
 
  call lapack_diagd(eigvalues,eigvectors,dressed_H_matrix,Ndet_generators,Ndet_generators)  ! Diagonalize the Dressed_H_matrix
  
- double precision :: s2,E_ref(N_states)
+ double precision :: s2(N_det_generators),E_ref(N_states)
  integer :: i_state(N_states)
  integer :: n_state_good
  n_state_good = 0
  if(s2_eig)then
+  call u_0_S2_u_0(s2,eigvectors,Ndet_generators,psi_det_generators_input,N_int,N_det_generators,size(eigvectors,1))
   do i = 1, Ndet_generators
-    call get_s2_u0(psi_det_generators_input,eigvectors(1,i),Ndet_generators,Ndet_generators,s2)
-    print*,'s2 = ',s2
-    print*,dabs(s2-expected_s2)
-    if(dabs(s2-expected_s2).le.0.3d0)then
+    print*,'s2 = ',s2(i)
+    print*,dabs(s2(i)-expected_s2)
+    if(dabs(s2(i)-expected_s2).le.0.3d0)then
      n_state_good +=1
      i_state(n_state_good) = i
      E_ref(n_state_good) = eigvalues(i)
@@ -274,7 +274,6 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener
  integer :: i_good_state(0:N_states)
  i_good_state(0) = 0
   do i = 1, Ndet_generators
-    call get_s2_u0(psi_det_generators_input,eigvectors(1,i),Ndet_generators,Ndet_generators,s2)
     ! State following
     do k = 1, N_states 
      accu = 0.d0
diff --git a/plugins/FOBOCI/hcc_1h1p.irp.f b/plugins/FOBOCI/hcc_1h1p.irp.f
index 66cf2fd4..bad073db 100644
--- a/plugins/FOBOCI/hcc_1h1p.irp.f
+++ b/plugins/FOBOCI/hcc_1h1p.irp.f
@@ -15,11 +15,10 @@ subroutine routine
   call diagonalize_CI
   call test_hcc
   call test_mulliken
-! call SC2_1h1p(psi_det,psi_coef,energies, &
-!       diag_H_elements,size(psi_coef,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
   allocate(H_matrix(N_det,N_det))
-  call SC2_1h1p_full(psi_det,psi_coef,energies, &
-        H_matrix,size(psi_coef,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
+  stop 'SC2_1h1p_full is not in the git!'
+!  call SC2_1h1p_full(psi_det,psi_coef,energies, &
+!        H_matrix,size(psi_coef,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
   deallocate(H_matrix)
   integer :: i,j
   double precision :: accu,coef_hf
diff --git a/plugins/FOBOCI/routines_foboci.irp.f b/plugins/FOBOCI/routines_foboci.irp.f
index 4aca60d7..6fc60fae 100644
--- a/plugins/FOBOCI/routines_foboci.irp.f
+++ b/plugins/FOBOCI/routines_foboci.irp.f
@@ -799,7 +799,7 @@ end
   call dress_diag_elem_2h2p(dressing_H_mat_elem,N_det)
   call dress_diag_elem_2h1p(dressing_H_mat_elem,N_det,lmct,i_hole)
   call dress_diag_elem_1h2p(dressing_H_mat_elem,N_det,lmct,i_hole)
-  call davidson_diag_hjj(psi_det,psi_coef,dressing_H_mat_elem,energies,size(psi_coef,1),N_det,N_states_diag,N_int,output_determinants)
+  call davidson_diag_hjj(psi_det,psi_coef,dressing_H_mat_elem,energies,size(psi_coef,1),N_det,N_states,N_states_diag,N_int,output_determinants)
   do i = 1, 2
    print*,'psi_coef = ',psi_coef(i,1)
   enddo
diff --git a/plugins/Full_CI/.gitignore b/plugins/Full_CI/.gitignore
index fe4ea27b..674f56da 100644
--- a/plugins/Full_CI/.gitignore
+++ b/plugins/Full_CI/.gitignore
@@ -28,6 +28,7 @@ full_ci
 full_ci_no_skip
 irpf90.make
 irpf90_entities
+micro_pt2
 tags
 target_pt2
 var_pt2_ratio
\ No newline at end of file
diff --git a/plugins/Full_CI/H_apply.irp.f b/plugins/Full_CI/H_apply.irp.f
index 596c947a..d870e4b0 100644
--- a/plugins/Full_CI/H_apply.irp.f
+++ b/plugins/Full_CI/H_apply.irp.f
@@ -23,6 +23,11 @@ s.unset_skip()
 #s.unset_openmp()
 print s
 
+s = H_apply("FCI_no_selection")
+s.set_selection_pt2("dummy")
+s.unset_skip()
+print s
+
 s = H_apply("FCI_mono")
 s.set_selection_pt2("epstein_nesbet_2x2")
 s.unset_double_excitations()
@@ -30,28 +35,6 @@ s.unset_openmp()
 print s
 
 
-s = H_apply("select_mono_delta_rho")
-s.unset_double_excitations()
-s.set_selection_pt2("delta_rho_one_point")
-s.unset_openmp()
-print s
-
-s = H_apply("pt2_mono_delta_rho")
-s.unset_double_excitations()
-s.set_perturbation("delta_rho_one_point")
-s.unset_openmp()
-print s
-
-s = H_apply("select_mono_di_delta_rho")
-s.set_selection_pt2("delta_rho_one_point")
-s.unset_openmp()
-print s
-
-s = H_apply("pt2_mono_di_delta_rho")
-s.set_perturbation("delta_rho_one_point")
-s.unset_openmp()
-print s
-
 
 END_SHELL
 
diff --git a/plugins/Full_CI/NEEDED_CHILDREN_MODULES b/plugins/Full_CI/NEEDED_CHILDREN_MODULES
index 04ce9e78..ad5f053f 100644
--- a/plugins/Full_CI/NEEDED_CHILDREN_MODULES
+++ b/plugins/Full_CI/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Perturbation Selectors_full Generators_full
+Perturbation Selectors_full Generators_full Davidson
diff --git a/plugins/Full_CI/README.rst b/plugins/Full_CI/README.rst
index 08a0d1ea..750db44c 100644
--- a/plugins/Full_CI/README.rst
+++ b/plugins/Full_CI/README.rst
@@ -107,6 +107,10 @@ h_apply_fci_pt2
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
+h_apply_fci_pt2_collector
+  Collects results from the selection in an array of generators
+
+
 h_apply_fci_pt2_diexc
   Undocumented
 
@@ -127,6 +131,19 @@ h_apply_fci_pt2_monoexc
   Assume N_int is already provided.
 
 
+h_apply_fci_pt2_slave
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_fci_pt2_slave_inproc
+  Computes a buffer using threads
+
+
+h_apply_fci_pt2_slave_tcp
+  Computes a buffer over the network
+
+
 h_apply_pt2_mono_delta_rho
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
@@ -227,6 +244,18 @@ h_apply_select_mono_di_delta_rho_monoexc
   Assume N_int is already provided.
 
 
+`micro_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L1>`_
+  Helper program to compute the PT2 in distributed mode.
+
+
+`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L15>`_
+  Undocumented
+
+
+`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L19>`_
+  Undocumented
+
+
 `var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
   Undocumented
 
diff --git a/plugins/Full_CI/full_ci.irp.f b/plugins/Full_CI/full_ci.irp.f
index e6d0f7f2..42e773eb 100644
--- a/plugins/Full_CI/full_ci.irp.f
+++ b/plugins/Full_CI/full_ci.irp.f
@@ -11,7 +11,7 @@ program full_ci
   
   pt2 = 1.d0
   diag_algorithm = "Lapack"
-  
+
   if (N_det > N_det_max) then
     call diagonalize_CI
     call save_wavefunction
@@ -40,7 +40,7 @@ program full_ci
 
   integer :: n_det_before
   print*,'Beginning the selection ...'
-  E_CI_before = CI_energy
+  E_CI_before(1:N_states) = CI_energy(1:N_states)
   do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
     n_det_before = N_det
     call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
@@ -49,13 +49,16 @@ program full_ci
     PROVIDE  psi_det
     PROVIDE  psi_det_sorted
 
-    if (N_det > N_det_max) then
-       psi_det = psi_det_sorted
-       psi_coef = psi_coef_sorted
-       N_det = N_det_max
-       soft_touch N_det psi_det psi_coef
-    endif
     call diagonalize_CI
+
+    if (N_det > N_det_max) then
+      N_det = N_det_max
+      psi_det = psi_det_sorted
+      psi_coef = psi_coef_sorted
+      touch N_det psi_det psi_coef psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted
+    endif
+
+
     call save_wavefunction
     if(n_det_before == N_det)then
      selection_criterion = selection_criterion * 0.5d0
@@ -69,7 +72,6 @@ program full_ci
     print *,  'E(before)+PT2  = ', E_CI_before(k)+pt2(k)
     enddo
     print *,  '-----'
-    E_CI_before = CI_energy
     if(N_states.gt.1)then
      print*,'Variational Energy difference'
      do i = 2, N_states
@@ -82,8 +84,8 @@ program full_ci
       print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
      enddo
     endif
-    E_CI_before = CI_energy
-    call ezfio_set_full_ci_energy(CI_energy)
+    E_CI_before(1:N_states) = CI_energy(1:N_states)
+    call ezfio_set_full_ci_energy(CI_energy(1))
   enddo
    N_det = min(N_det_max,N_det)
    touch N_det psi_det psi_coef
@@ -98,10 +100,10 @@ program full_ci
     print *,  'N_det    = ', N_det
     print *,  'N_states = ', N_states
     print *,  'PT2      = ', pt2
-    print *,  'E        = ', CI_energy
-    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  'E        = ', CI_energy(1:N_states)
+    print *,  'E+PT2    = ', CI_energy(1:N_states)+pt2(1:N_states)
     print *,  '-----'
-    call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
+    call ezfio_set_full_ci_energy_pt2(CI_energy(1)+pt2(1))
    endif
    call save_wavefunction
   deallocate(pt2,norm_pert)
diff --git a/plugins/Full_CI/micro_pt2.irp.f b/plugins/Full_CI/micro_pt2.irp.f
deleted file mode 100644
index 14cc52bf..00000000
--- a/plugins/Full_CI/micro_pt2.irp.f
+++ /dev/null
@@ -1,46 +0,0 @@
-program micro_pt2
-  implicit none
-  BEGIN_DOC
-! Helper program to compute the PT2 in distributed mode.
-  END_DOC
-
-  read_wf = .False.
-  SOFT_TOUCH read_wf
-  call provide_everything
-  call switch_qp_run_to_master
-  call run_wf
-
-end
-
-subroutine provide_everything
-  PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
-end
-
-subroutine run_wf
-  use f77_zmq
-  implicit none
-
-  integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
-  integer(ZMQ_PTR) :: zmq_to_qp_run_socket
-
-  print *,  'Getting wave function'
-  zmq_context = f77_zmq_ctx_new ()
-
-  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
-
-  call zmq_get_psi(zmq_to_qp_run_socket, 1)
-  call write_double(6,ci_energy,'Energy')
-  zmq_state = 'h_apply_fci_pt2'
-
-  call provide_everything
-  integer :: rc, i
-
-  print *,  'Contribution to PT2 running'
-
-  !$OMP PARALLEL PRIVATE(i)
-  i = omp_get_thread_num()
-  call H_apply_FCI_PT2_slave_tcp(i)
-  !$OMP END PARALLEL
-
-
-end
diff --git a/plugins/Full_CI/tree_dependency.png b/plugins/Full_CI/tree_dependency.png
index caedb2e0..158a3945 100644
Binary files a/plugins/Full_CI/tree_dependency.png and b/plugins/Full_CI/tree_dependency.png differ
diff --git a/plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES b/plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES
new file mode 100644
index 00000000..cb6ff46e
--- /dev/null
+++ b/plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES
@@ -0,0 +1 @@
+Perturbation Selectors_full Generators_full ZMQ Full_CI
diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f
new file mode 100644
index 00000000..a5dd8dcf
--- /dev/null
+++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f
@@ -0,0 +1,220 @@
+program fci_zmq
+  implicit none
+  integer                        :: i,j,k
+  logical, external              :: detEq
+  
+  double precision, allocatable  :: pt2(:)
+  integer                        :: degree
+  
+  allocate (pt2(N_states))
+  
+  pt2 = 1.d0
+  diag_algorithm = "Lapack"
+  
+  if (N_det > N_det_max) then
+    call diagonalize_CI
+    call save_wavefunction
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = N_det_max
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    do k=1,N_states
+      print*,'State ',k
+      print *,  'PT2      = ', pt2(k)
+      print *,  'E        = ', CI_energy(k)
+      print *,  'E+PT2    = ', CI_energy(k) + pt2(k)
+      print *,  '-----'
+    enddo
+  endif
+  double precision               :: E_CI_before(N_states)
+  
+  
+  integer                        :: n_det_before
+  print*,'Beginning the selection ...'
+  E_CI_before(1:N_states) = CI_energy(1:N_states)
+  
+  do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
+    n_det_before = N_det
+    call ZMQ_selection(max(1024-N_det, N_det), pt2)
+    
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    call diagonalize_CI
+    call save_wavefunction
+    
+    if (N_det > N_det_max) then
+      psi_det = psi_det_sorted
+      psi_coef = psi_coef_sorted
+      N_det = N_det_max
+      soft_touch N_det psi_det psi_coef
+      call diagonalize_CI
+      call save_wavefunction
+    endif
+    
+    print *,  'N_det          = ', N_det
+    print *,  'N_states       = ', N_states
+    do k=1, N_states
+      print*,'State ',k
+      print *,  'PT2            = ', pt2(k)
+      print *,  'E              = ', CI_energy(k)
+      print *,  'E(before)+PT2  = ', E_CI_before(k)+pt2(k)
+    enddo
+    print *,  '-----'
+    if(N_states.gt.1)then
+      print*,'Variational Energy difference'
+      do i = 2, N_states
+        print*,'Delta E = ',CI_energy(i) - CI_energy(1)
+      enddo
+    endif
+    if(N_states.gt.1)then
+      print*,'Variational + perturbative Energy difference'
+      do i = 2, N_states
+        print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
+      enddo
+    endif
+    E_CI_before(1:N_states) = CI_energy(1:N_states)
+    call ezfio_set_full_ci_energy(CI_energy)
+  enddo
+
+  if(do_pt2_end)then
+    print*,'Last iteration only to compute the PT2'
+    threshold_selectors = 1.d0
+    threshold_generators = 0.9999d0
+    E_CI_before(1:N_states) = CI_energy(1:N_states)
+    call ZMQ_selection(0, pt2)
+    print *,  'Final step'
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    do k=1,N_states
+      print *, 'State', k
+      print *,  'PT2      = ', pt2
+      print *,  'E        = ', E_CI_before
+      print *,  'E+PT2    = ', E_CI_before+pt2
+      print *,  '-----'
+    enddo
+    call ezfio_set_full_ci_energy_pt2(E_CI_before+pt2)
+  endif
+  call save_wavefunction
+end
+
+
+
+
+subroutine ZMQ_selection(N_in, pt2)
+  use f77_zmq
+  use selection_types
+  
+  implicit none
+  
+  character*(512)                :: task 
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket 
+  integer, intent(in)            :: N_in
+  type(selection_buffer)         :: b
+  integer                        :: i, N
+  integer, external              :: omp_get_thread_num
+  double precision, intent(out)  :: pt2(N_states)
+  
+  
+  N = max(N_in,1)
+  provide nproc
+  provide ci_electronic_energy
+  call new_parallel_job(zmq_to_qp_run_socket,"selection")
+  call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy))
+  call zmq_set_running(zmq_to_qp_run_socket)
+  call create_selection_buffer(N, N*2, b)
+
+  integer :: i_generator, i_generator_start, i_generator_max, step
+!  step = int(max(1.,10*elec_num/mo_tot_num)
+
+  step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
+  step = max(1,step)
+  do i= 1,N_det_generators, step
+    i_generator_start = max(i-step+1,1)
+    i_generator_max = i
+    write(task,*) i_generator_start, i_generator_max, 1, N
+    call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+  end do
+
+    !$OMP PARALLEL DEFAULT(none)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc+1) shared(ci_electronic_energy_is_built, n_det_generators_is_built, n_states_is_built, n_int_is_built, nproc_is_built)
+      i = omp_get_thread_num()
+      if (i==0) then
+        call selection_collector(b, pt2)
+      else
+        call selection_slave_inproc(i)
+      endif
+  !$OMP END PARALLEL
+  call end_parallel_job(zmq_to_qp_run_socket, 'selection') 
+  if (N_in > 0) then
+    call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
+    call copy_H_apply_buffer_to_wf()
+  endif
+end subroutine
+
+
+subroutine selection_slave_inproc(i)
+  implicit none
+  integer, intent(in)            :: i
+
+  call run_selection_slave(1,i,ci_electronic_energy)
+end
+
+subroutine selection_collector(b, pt2)
+  use f77_zmq
+  use selection_types
+  use bitmasks
+  implicit none
+
+
+  type(selection_buffer), intent(inout) :: b
+  double precision, intent(out)       :: pt2(N_states)
+  double precision                   :: pt2_mwen(N_states)
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
+
+  integer(ZMQ_PTR), external     :: new_zmq_pull_socket
+  integer(ZMQ_PTR)               :: zmq_socket_pull
+
+  integer :: msg_size, rc, more
+  integer :: acc, i, j, robin, N, ntask
+  double precision, allocatable :: val(:)
+  integer(bit_kind), allocatable :: det(:,:,:)
+  integer, allocatable :: task_id(:)
+  integer :: done
+  real :: time, time0
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  zmq_socket_pull = new_zmq_pull_socket()
+  allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
+  done = 0
+  more = 1
+  pt2(:) = 0d0
+  call CPU_TIME(time0)
+  do while (more == 1)
+    call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask)
+    pt2 += pt2_mwen
+    do i=1, N
+      call add_to_selection_buffer(b, det(1,1,i), val(i))
+    end do
+
+    do i=1, ntask
+      if(task_id(i) == 0) then
+          print *,  "Error in collector"
+      endif
+      call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
+    end do
+    done += ntask
+    call CPU_TIME(time)
+!    print *, "DONE" , done, time - time0
+  end do
+
+
+  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+  call end_zmq_pull_socket(zmq_socket_pull)
+  call sort_selection_buffer(b)
+end subroutine
+
diff --git a/plugins/Full_CI_ZMQ/run_selection_slave.irp.f b/plugins/Full_CI_ZMQ/run_selection_slave.irp.f
new file mode 100644
index 00000000..36550116
--- /dev/null
+++ b/plugins/Full_CI_ZMQ/run_selection_slave.irp.f
@@ -0,0 +1,156 @@
+
+subroutine run_selection_slave(thread,iproc,energy)
+  use f77_zmq
+  use selection_types
+  implicit none
+
+  double precision, intent(in)    :: energy(N_states_diag)
+  integer,  intent(in)            :: thread, iproc
+  integer                        :: rc, i
+
+  integer                        :: worker_id, task_id(1), ctask, ltask
+  character*(512)                :: task
+
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
+
+  integer(ZMQ_PTR), external     :: new_zmq_push_socket
+  integer(ZMQ_PTR)               :: zmq_socket_push
+
+  type(selection_buffer) :: buf, buf2
+  logical :: done
+  double precision :: pt2(N_states)
+
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  zmq_socket_push      = new_zmq_push_socket(thread)
+  call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
+  if(worker_id == -1) then
+    print *, "WORKER -1"
+    !call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
+    call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+    call end_zmq_push_socket(zmq_socket_push,thread)
+    return
+  end if
+  buf%N = 0
+  ctask = 1
+  pt2 = 0d0
+
+  do
+    call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
+    done = task_id(ctask) == 0
+    if (done) then
+      ctask = ctask - 1
+    else
+      integer :: i_generator, i_generator_start, i_generator_max, step, N
+      read (task,*) i_generator_start, i_generator_max, step, N
+      if(buf%N == 0) then
+        ! Only first time 
+        call create_selection_buffer(N, N*2, buf)
+        call create_selection_buffer(N, N*3, buf2)
+      else
+        if(N /= buf%N) stop "N changed... wtf man??"
+      end if
+      !print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1)
+      !call debug_det(psi_selectors(1,1,N_det_selectors), N_int)
+      do i_generator=i_generator_start,i_generator_max,step
+        call select_connected(i_generator,energy,pt2,buf)
+      enddo
+    endif
+
+    if(done .or. ctask == size(task_id)) then
+      if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer"
+      do i=1, ctask
+         call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
+      end do
+      if(ctask > 0) then
+        call push_selection_results(zmq_socket_push, pt2, buf, task_id(1), ctask)
+        do i=1,buf%cur
+          call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i))
+        enddo
+        call sort_selection_buffer(buf2)
+        buf%mini = buf2%mini
+        pt2 = 0d0
+        buf%cur = 0
+      end if
+      ctask = 0
+    end if
+
+    if(done) exit
+    ctask = ctask + 1
+  end do
+  call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
+  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+  call end_zmq_push_socket(zmq_socket_push,thread)
+end subroutine
+
+
+subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask)
+  use f77_zmq
+  use selection_types
+  implicit none
+
+  integer(ZMQ_PTR), intent(in)   :: zmq_socket_push
+  double precision, intent(in)   :: pt2(N_states)
+  type(selection_buffer), intent(inout) :: b
+  integer, intent(in) :: ntask, task_id(*)
+  integer :: rc
+
+  call sort_selection_buffer(b)
+
+  rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
+  if(rc /= 4) stop "push"
+  rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)
+  if(rc /= 8*N_states) stop "push"
+
+  rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)
+  if(rc /= 8*b%cur) stop "push"
+
+  rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)
+  if(rc /= bit_kind*N_int*2*b%cur) stop "push"
+
+  rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)
+  if(rc /= 4) stop "push"
+
+  rc = f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0)
+  if(rc /= 4*ntask) stop "push"
+
+! Activate is zmq_socket_push is a REQ
+!  rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
+end subroutine
+
+
+subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, ntask)
+  use f77_zmq
+  use selection_types
+  implicit none
+  integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
+  double precision, intent(inout) :: pt2(N_states)
+  double precision, intent(out) :: val(*)
+  integer(bit_kind), intent(out) :: det(N_int, 2, *)
+  integer, intent(out) :: N, ntask, task_id(*)
+  integer :: rc, rn, i
+
+  rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
+  if(rc /= 4) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)
+  if(rc /= 8*N_states) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
+  if(rc /= 8*N) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)
+  if(rc /= bit_kind*N_int*2*N) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)
+  if(rc /= 4) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntask*4, 0)
+  if(rc /= 4*ntask) stop "pull"
+
+! Activate is zmq_socket_pull is a REP
+!  rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
+end subroutine
+ 
+ 
+
diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f
new file mode 100644
index 00000000..a0209cc5
--- /dev/null
+++ b/plugins/Full_CI_ZMQ/selection.irp.f
@@ -0,0 +1,106 @@
+use bitmasks
+
+
+double precision function integral8(i,j,k,l)
+  implicit none
+  
+  integer, intent(in) :: i,j,k,l
+  double precision, external :: get_mo_bielec_integral
+  
+  integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
+end function
+
+
+BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)]
+  use bitmasks
+  implicit none
+  
+  integer :: i
+  do i=1, N_det
+    call get_mask_phase(psi_det_sorted(1,1,i), psi_phasemask(1,1,i))
+  end do
+END_PROVIDER
+
+
+subroutine assert(cond, msg)
+  character(*), intent(in) :: msg
+  logical, intent(in) :: cond
+  
+  if(.not. cond) then
+    print *, "assert fail: "//msg
+    stop
+  end if
+end subroutine
+
+
+subroutine get_mask_phase(det, phasemask)
+  use bitmasks
+  implicit none
+
+  integer(bit_kind), intent(in) :: det(N_int, 2)
+  integer(1), intent(out) :: phasemask(N_int*bit_kind_size, 2)
+  integer :: s, ni, i
+  logical :: change
+
+  phasemask = 0_1
+  do s=1,2
+    change = .false.
+    do ni=1,N_int
+      do i=0,bit_kind_size-1
+        if(BTEST(det(ni, s), i)) change = .not. change
+          if(change) phasemask((ni-1)*bit_kind_size + i + 1, s) = 1_1
+      end do
+    end do
+  end do
+end subroutine
+
+
+subroutine select_connected(i_generator,E0,pt2,b)
+  use bitmasks
+  use selection_types
+  implicit none
+  integer, intent(in)            :: i_generator
+  type(selection_buffer), intent(inout) :: b
+  double precision, intent(inout)  :: pt2(N_states)
+  integer :: k,l
+  double precision, intent(in)   :: E0(N_states)
+
+  integer(bit_kind)              :: hole_mask(N_int,2), particle_mask(N_int,2)
+  double precision               :: fock_diag_tmp(2,mo_tot_num+1)
+  
+  call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
+
+  do l=1,N_generators_bitmask
+    do k=1,N_int
+      hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator))
+      hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator))
+      particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
+      particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
+
+    enddo
+    call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
+    call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
+  enddo
+end subroutine
+
+
+double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
+  use bitmasks
+  implicit none
+
+  integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
+  integer, intent(in) :: s1, s2, h1, h2, p1, p2
+  logical :: change
+  integer(1) :: np
+  double precision, parameter :: res(0:1) = (/1d0, -1d0/)
+
+  np = phasemask(h1,s1) + phasemask(p1,s1) + phasemask(h2,s2) + phasemask(p2,s2)
+  if(p1 < h1) np = np + 1_1
+  if(p2 < h2) np = np + 1_1
+  
+  if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1
+  get_phase_bi = res(iand(np,1_1))
+end subroutine
+
+
+
diff --git a/plugins/Full_CI_ZMQ/selection_buffer.irp.f b/plugins/Full_CI_ZMQ/selection_buffer.irp.f
new file mode 100644
index 00000000..2bcb11d3
--- /dev/null
+++ b/plugins/Full_CI_ZMQ/selection_buffer.irp.f
@@ -0,0 +1,70 @@
+
+subroutine create_selection_buffer(N, siz, res)
+  use selection_types
+  implicit none
+
+  integer, intent(in) :: N, siz
+  type(selection_buffer), intent(out) :: res
+
+  allocate(res%det(N_int, 2, siz), res%val(siz))
+
+  res%val = 0d0
+  res%det = 0_8
+  res%N = N
+  res%mini = 0d0
+  res%cur = 0
+end subroutine
+
+  
+subroutine add_to_selection_buffer(b, det, val)
+  use selection_types
+  implicit none
+
+  type(selection_buffer), intent(inout) :: b
+  integer(bit_kind), intent(in) :: det(N_int, 2)
+  double precision, intent(in) :: val
+  integer :: i
+
+  if(dabs(val) >= b%mini) then
+    b%cur += 1
+    b%det(:,:,b%cur) = det(:,:)
+    b%val(b%cur) = val
+    if(b%cur == size(b%val)) then
+      call sort_selection_buffer(b)
+    end if
+  end if
+end subroutine
+
+
+subroutine sort_selection_buffer(b)
+  use selection_types
+  implicit none
+
+  type(selection_buffer), intent(inout) :: b
+  double precision, allocatable :: vals(:), absval(:)
+  integer, allocatable :: iorder(:)
+  integer(bit_kind), allocatable :: detmp(:,:,:)
+  integer :: i, nmwen
+  logical, external :: detEq
+  nmwen = min(b%N, b%cur)
+
+
+  allocate(iorder(b%cur), detmp(N_int, 2, nmwen), absval(b%cur), vals(nmwen))
+  absval = -dabs(b%val(:b%cur))
+  do i=1,b%cur
+    iorder(i) = i
+  end do
+  call dsort(absval, iorder, b%cur)
+
+  do i=1, nmwen
+    detmp(:,:,i) = b%det(:,:,iorder(i))
+    vals(i) = b%val(iorder(i))
+  end do
+  b%det(:,:,:nmwen) = detmp(:,:,:)
+  b%det(:,:,nmwen+1:) = 0_bit_kind
+  b%val(:nmwen) = vals(:)
+  b%val(nmwen+1:) = 0d0
+  b%mini = max(b%mini,dabs(b%val(b%N)))
+  b%cur = nmwen
+end subroutine
+
diff --git a/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f b/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
new file mode 100644
index 00000000..6e4cf44f
--- /dev/null
+++ b/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
@@ -0,0 +1,107 @@
+program selection_slave
+  implicit none
+  BEGIN_DOC
+! Helper program to compute the PT2 in distributed mode.
+  END_DOC
+
+  read_wf = .False.
+  SOFT_TOUCH read_wf
+  call provide_everything
+  call switch_qp_run_to_master
+  call run_wf
+end
+
+subroutine provide_everything
+  PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context mo_mono_elec_integral
+!   PROVIDE ci_electronic_energy mo_tot_num N_int
+end
+
+subroutine run_wf
+  use f77_zmq
+  implicit none
+
+  integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR) :: zmq_to_qp_run_socket
+  double precision :: energy(N_states_diag)
+  character*(64) :: states(2)
+  integer :: rc, i
+  
+  call provide_everything
+  
+  zmq_context = f77_zmq_ctx_new ()
+  states(1) = 'selection'
+  states(2) = 'davidson'
+
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+
+  do
+
+    call wait_for_states(states,zmq_state,2)
+
+    if(trim(zmq_state) == 'Stopped') then
+
+      exit
+
+    else if (trim(zmq_state) == 'selection') then
+
+      ! Selection
+      ! ---------
+
+      print *,  'Selection'
+      call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
+  
+      !$OMP PARALLEL PRIVATE(i)
+      i = omp_get_thread_num()
+      call selection_slave_tcp(i, energy)
+      !$OMP END PARALLEL
+      print *,  'Selection done'
+
+    else if (trim(zmq_state) == 'davidson') then
+
+      ! Davidson
+      ! --------
+
+      print *,  'Davidson'
+      call davidson_miniserver_get()
+      !$OMP PARALLEL PRIVATE(i)
+      i = omp_get_thread_num()
+      call davidson_slave_tcp(i)
+      !$OMP END PARALLEL
+      print *,  'Davidson done'
+
+    endif
+
+  end do
+end
+
+subroutine update_energy(energy)
+  implicit none
+  double precision, intent(in) :: energy(N_states_diag)
+  BEGIN_DOC
+! Update energy when it is received from ZMQ
+  END_DOC
+  integer :: j,k
+  do j=1,N_states
+    do k=1,N_det
+      CI_eigenvectors(k,j) = psi_coef(k,j)
+    enddo
+  enddo
+  call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
+  if (.True.) then
+    do k=1,size(ci_electronic_energy)
+      ci_electronic_energy(k) = energy(k)
+    enddo
+    TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
+  endif
+
+  call write_double(6,ci_energy,'Energy')
+end
+
+subroutine selection_slave_tcp(i,energy)
+  implicit none
+  double precision, intent(in) :: energy(N_states_diag)
+  integer, intent(in)            :: i
+
+  call run_selection_slave(0,i,energy)
+end
+
diff --git a/plugins/Full_CI_ZMQ/selection_double.irp.f b/plugins/Full_CI_ZMQ/selection_double.irp.f
new file mode 100644
index 00000000..977622fd
--- /dev/null
+++ b/plugins/Full_CI_ZMQ/selection_double.irp.f
@@ -0,0 +1,726 @@
+ 
+subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
+  use bitmasks
+  use selection_types
+  implicit none
+  
+  integer, intent(in)            :: i_generator
+  integer(bit_kind), intent(in)  :: hole_mask(N_int,2), particle_mask(N_int,2)
+  double precision, intent(in)   :: fock_diag_tmp(mo_tot_num)
+  double precision, intent(in)   :: E0(N_states)
+  double precision, intent(inout) :: pt2(N_states)
+  type(selection_buffer), intent(inout) :: buf
+  
+  double precision                :: mat(N_states, mo_tot_num, mo_tot_num)
+  integer                         :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii
+  integer(bit_kind)               :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2)
+  logical                         :: fullMatch, ok
+  
+  integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2)
+  integer,allocatable               :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:)
+  integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
+  
+  allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det))
+  allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det))
+  
+  do k=1,N_int
+    hole    (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
+    hole    (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
+    particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
+    particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
+  enddo
+
+  integer                        :: N_holes(2), N_particles(2)
+  integer                        :: hole_list(N_int*bit_kind_size,2)
+  integer                        :: particle_list(N_int*bit_kind_size,2)
+
+  call bitstring_to_list_ab(hole    , hole_list    , N_holes    , N_int)
+  call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
+
+  
+  preinteresting(0) = 0
+  prefullinteresting(0) = 0
+  
+  do i=1,N_int
+    negMask(i,1) = not(psi_det_generators(i,1,i_generator))
+    negMask(i,2) = not(psi_det_generators(i,2,i_generator))
+  end do
+  
+  do i=1,N_det
+    nt = 0
+    do j=1,N_int
+      mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
+      mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
+      nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
+    end do
+
+    if(nt <= 4) then
+      if(i <= N_det_selectors) then
+        preinteresting(0) += 1
+        preinteresting(preinteresting(0)) = i
+      else if(nt <= 2) then
+        prefullinteresting(0) += 1
+        prefullinteresting(prefullinteresting(0)) = i
+      end if
+    end if
+  end do
+  
+        
+  do s1=1,2
+    do i1=N_holes(s1),1,-1   ! Generate low excitations first
+      h1 = hole_list(i1,s1)
+      call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
+      
+      do i=1,N_int
+        negMask(i,1) = not(pmask(i,1))
+        negMask(i,2) = not(pmask(i,2))
+      end do
+      
+      interesting(0) = 0
+      fullinteresting(0) = 0
+      
+      do ii=1,preinteresting(0)
+        i = preinteresting(ii)
+        nt = 0
+        do j=1,N_int
+          mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
+          mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
+          nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
+        end do
+        
+        if(nt <= 4) then
+          interesting(0) += 1
+          interesting(interesting(0)) = i
+          minilist(:,:,interesting(0)) = psi_det_sorted(:,:,i)
+          if(nt <= 2) then
+            fullinteresting(0) += 1
+            fullinteresting(fullinteresting(0)) = i
+            fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i)
+          end if
+        end if
+      end do
+      
+      do ii=1,prefullinteresting(0)
+        i = prefullinteresting(ii)
+        nt = 0
+        do j=1,N_int
+          mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
+          mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
+          nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
+        end do
+
+        if(nt <= 2) then
+          fullinteresting(0) += 1
+          fullinteresting(fullinteresting(0)) = i
+          fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i)
+        end if
+      end do
+      
+      do s2=s1,2
+        sp = s1
+        if(s1 /= s2) sp = 3
+        
+        ib = 1
+        if(s1 == s2) ib = i1+1
+        do i2=N_holes(s2),ib,-1   ! Generate low excitations first
+          
+          h2 = hole_list(i2,s2)
+          call apply_hole(pmask, s2,h2, mask, ok, N_int)
+          
+          logical                        :: banned(mo_tot_num, mo_tot_num,2)
+          logical                        :: bannedOrb(mo_tot_num, 2)
+          
+          banned = .false.
+          
+          call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
+          
+          if(fullMatch) cycle
+          
+          bannedOrb(1:mo_tot_num, 1:2) = .true.
+          do s3=1,2
+            do i=1,N_particles(s3)
+              bannedOrb(particle_list(i,s3), s3) = .false.
+            enddo
+          enddo
+             
+          mat = 0d0
+          call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
+          call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
+        enddo
+      enddo
+    enddo
+  enddo
+end subroutine
+
+
+subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
+  use bitmasks
+  use selection_types
+  implicit none
+  
+  integer, intent(in) :: i_generator, sp, h1, h2
+  double precision, intent(in) :: mat(N_states, mo_tot_num, mo_tot_num)
+  logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num)
+  double precision, intent(in)           :: fock_diag_tmp(mo_tot_num)
+  double precision, intent(in)    :: E0(N_states)
+  double precision, intent(inout) :: pt2(N_states) 
+  type(selection_buffer), intent(inout) :: buf
+  logical :: ok
+  integer :: s1, s2, p1, p2, ib, j, istate
+  integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
+  double precision :: e_pert, delta_E, val, Hii, max_e_pert
+  double precision, external :: diag_H_mat_elem_fock
+  
+  logical, external :: detEq
+  
+  
+  if(sp == 3) then
+    s1 = 1
+    s2 = 2
+  else
+    s1 = sp
+    s2 = sp
+  end if
+  
+  call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
+  
+  do p1=1,mo_tot_num
+    if(bannedOrb(p1, s1)) cycle
+    ib = 1
+    if(sp /= 3) ib = p1+1
+    do p2=ib,mo_tot_num
+      if(bannedOrb(p2, s2)) cycle
+      if(banned(p1,p2)) cycle
+      if(mat(1, p1, p2) == 0d0) cycle
+      call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
+      
+      
+      Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
+      max_e_pert = 0d0
+      
+      do istate=1,N_states
+        delta_E = E0(istate) - Hii
+        val = mat(istate, p1, p2)
+        if (delta_E < 0.d0) then
+          e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
+        else
+          e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
+        endif
+        pt2(istate) += e_pert
+        if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert
+      end do
+      
+      if(dabs(max_e_pert) > buf%mini) then
+        call add_to_selection_buffer(buf, det, max_e_pert)
+      end if
+    end do
+  end do
+end subroutine
+
+
+subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
+  use bitmasks
+  implicit none
+  
+  integer, intent(in) :: interesting(0:N_sel)
+  
+  integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
+  integer, intent(in) :: sp, i_gen, N_sel
+  logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2)
+  double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
+
+  integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt
+  integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
+!   logical :: bandon
+!   
+!   bandon = .false.
+  mat = 0d0
+  
+  do i=1,N_int
+    negMask(i,1) = not(mask(i,1))
+    negMask(i,2) = not(mask(i,2))
+  end do
+
+  do i=1, N_sel ! interesting(0)
+    !i = interesting(ii)
+    
+    nt = 0
+    do j=1,N_int
+      mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
+      mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
+      nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
+    end do
+
+    if(nt > 4) cycle
+    
+    do j=1,N_int
+      perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
+      perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
+    end do
+
+    call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int)
+    call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int)
+
+    call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int)
+    call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int)
+    
+    if(interesting(i) < i_gen) then
+      if(nt == 4) call past_d2(banned, p, sp)
+      if(nt == 3) call past_d1(bannedOrb, p)
+    else
+      if(interesting(i) == i_gen) then
+!         bandon = .true.
+        if(sp == 3) then
+          banned(:,:,2) = transpose(banned(:,:,1))
+        else
+          do k=1,mo_tot_num
+          do l=k+1,mo_tot_num
+            banned(l,k,1) = banned(k,l,1)
+          end do
+          end do
+        end if
+      end if
+      if(nt == 4) then
+        call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
+      else if(nt == 3) then
+        call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
+      else
+        call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
+      end if
+    end if
+  end do
+end subroutine
+
+
+subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
+  use bitmasks
+  implicit none
+
+  integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
+  integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
+  logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
+  double precision, intent(in) :: coefs(N_states)
+  double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
+  integer, intent(in) :: h(0:2,2), p(0:4,2), sp
+  
+  double precision, external :: get_phase_bi, integral8
+  
+  integer :: i, j, tip, ma, mi, puti, putj
+  integer :: h1, h2, p1, p2, i1, i2
+  double precision :: hij, phase
+  
+  integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0,  3,4, 0,0, 0,0,  2,4, 1,4, 0,0,  2,3, 1,3, 1,2 /), (/2,3,4/))
+  integer, parameter :: turn2(2) = (/2, 1/)
+  integer, parameter :: turn3(2,3) = reshape((/2,3,  1,3, 1,2/), (/2,3/))
+  
+  integer :: bant
+  bant = 1
+
+  tip = p(0,1) * p(0,2)
+  
+  ma = sp
+  if(p(0,1) > p(0,2)) ma = 1
+  if(p(0,1) < p(0,2)) ma = 2
+  mi = mod(ma, 2) + 1
+  
+  if(sp == 3) then
+    if(ma == 2) bant = 2
+    
+    if(tip == 3) then
+      puti = p(1, mi)
+      do i = 1, 3
+        putj = p(i, ma)
+        if(banned(putj,puti,bant)) cycle
+        i1 = turn3(1,i)
+        i2 = turn3(2,i)
+        p1 = p(i1, ma)
+        p2 = p(i2, ma)
+        h1 = h(1, ma)
+        h2 = h(2, ma)
+        
+        hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
+        if(ma == 1) then
+          mat(:, putj, puti) += coefs * hij
+        else
+          mat(:, puti, putj) += coefs * hij
+        end if
+      end do
+    else
+      do i = 1,2
+      do j = 1,2
+        puti = p(i, 1)
+        putj = p(j, 2)
+        
+        if(banned(puti,putj,bant)) cycle
+        p1 = p(turn2(i), 1)
+        p2 = p(turn2(j), 2)
+        h1 = h(1,1)
+        h2 = h(1,2)
+        
+        hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
+        mat(:, puti, putj) += coefs * hij
+      end do
+      end do
+    end if
+
+  else
+    if(tip == 0) then
+      h1 = h(1, ma)
+      h2 = h(2, ma)
+      do i=1,3
+      puti = p(i, ma)
+      do j=i+1,4
+        putj = p(j, ma)
+        if(banned(puti,putj,1)) cycle
+        
+        i1 = turn2d(1, i, j)
+        i2 = turn2d(2, i, j)
+        p1 = p(i1, ma)
+        p2 = p(i2, ma)
+        hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
+        mat(:, puti, putj) += coefs * hij
+      end do
+      end do
+    else if(tip == 3) then
+      h1 = h(1, mi)
+      h2 = h(1, ma)
+      p1 = p(1, mi)
+      do i=1,3
+        puti = p(turn3(1,i), ma)
+        putj = p(turn3(2,i), ma)
+        if(banned(puti,putj,1)) cycle
+        p2 = p(i, ma)
+        
+        hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
+        mat(:, min(puti, putj), max(puti, putj)) += coefs * hij
+      end do
+    else ! tip == 4
+      puti = p(1, sp)
+      putj = p(2, sp)
+      if(.not. banned(puti,putj,1)) then
+        p1 = p(1, mi)
+        p2 = p(2, mi)
+        h1 = h(1, mi)
+        h2 = h(2, mi)
+        hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
+        mat(:, puti, putj) += coefs * hij
+      end if
+    end if
+  end if
+end subroutine
+
+
+subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
+  use bitmasks
+  implicit none
+
+  integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
+  integer(1),intent(in) :: phasemask(N_int*bit_kind_size, 2)
+  logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
+  integer(bit_kind) :: det(N_int, 2)
+  double precision, intent(in) :: coefs(N_states)
+  double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
+  double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num)
+  double precision, external :: get_phase_bi, integral8
+  
+  logical :: lbanned(mo_tot_num, 2), ok
+  integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib
+  
+  integer, intent(in) :: h(0:2,2), p(0:4,2), sp
+  
+  integer, parameter :: turn2(2) = (/2,1/)
+  integer, parameter :: turn3(2,3) = reshape((/2,3,  1,3, 1,2/), (/2,3/))
+  
+  integer :: bant
+  
+  
+  lbanned = bannedOrb
+    
+  do i=1, p(0,1)
+    lbanned(p(i,1), 1) = .true.
+  end do
+  do i=1, p(0,2)
+    lbanned(p(i,2), 2) = .true.
+  end do
+  
+  ma = 1
+  if(p(0,2) >= 2) ma = 2
+  mi = turn2(ma)
+  
+  bant = 1
+
+  if(sp == 3) then
+    !move MA
+    if(ma == 2) bant = 2
+    puti = p(1,mi)
+    hfix = h(1,ma)
+    p1 = p(1,ma)
+    p2 = p(2,ma)
+    if(.not. bannedOrb(puti, mi)) then
+      tmp_row = 0d0
+      do putj=1, hfix-1
+        if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
+        hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
+        tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
+      end do
+      do putj=hfix+1, mo_tot_num
+        if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
+        hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
+        tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
+      end do
+
+      if(ma == 1) then           
+        mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num)
+      else
+        mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num)
+      end if
+    end if
+
+    !MOVE MI
+    pfix = p(1,mi)
+    tmp_row = 0d0
+    tmp_row2 = 0d0
+    do puti=1,mo_tot_num
+      if(lbanned(puti,mi)) cycle
+      !p1 fixed
+      putj = p1
+      if(.not. banned(putj,puti,bant)) then
+        hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
+        tmp_row(:,puti) += hij * coefs
+      end if
+      
+      putj = p2
+      if(.not. banned(putj,puti,bant)) then
+        hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
+        tmp_row2(:,puti) += hij * coefs
+      end if
+    end do
+    
+    if(mi == 1) then
+      mat(:,:,p1) += tmp_row(:,:)
+      mat(:,:,p2) += tmp_row2(:,:)
+    else
+      mat(:,p1,:) += tmp_row(:,:)
+      mat(:,p2,:) += tmp_row2(:,:)
+    end if
+  else
+    if(p(0,ma) == 3) then
+      do i=1,3
+        hfix = h(1,ma)
+        puti = p(i, ma)
+        p1 = p(turn3(1,i), ma)
+        p2 = p(turn3(2,i), ma)
+        tmp_row = 0d0
+        do putj=1,hfix-1
+          if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
+          hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
+          tmp_row(:,putj) += hij * coefs
+        end do
+        do putj=hfix+1,mo_tot_num
+          if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
+          hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
+          tmp_row(:,putj) += hij * coefs
+        end do
+
+        mat(:, :puti-1, puti) += tmp_row(:,:puti-1)
+        mat(:, puti, puti:) += tmp_row(:,puti:)
+      end do
+    else
+      hfix = h(1,mi)
+      pfix = p(1,mi)
+      p1 = p(1,ma)
+      p2 = p(2,ma)
+      tmp_row = 0d0
+      tmp_row2 = 0d0
+      do puti=1,mo_tot_num
+        if(lbanned(puti,ma)) cycle
+        putj = p2
+        if(.not. banned(puti,putj,1)) then
+          hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
+          tmp_row(:,puti) += hij * coefs
+        end if
+        
+        putj = p1
+        if(.not. banned(puti,putj,1)) then
+          hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
+          tmp_row2(:,puti) += hij * coefs
+        end if
+      end do
+      mat(:,:p2-1,p2) += tmp_row(:,:p2-1)
+      mat(:,p2,p2:) += tmp_row(:,p2:)
+      mat(:,:p1-1,p1) += tmp_row2(:,:p1-1)
+      mat(:,p1,p1:) += tmp_row2(:,p1:)
+    end if
+  end if
+
+ !! MONO
+    if(sp == 3) then
+      s1 = 1
+      s2 = 2
+    else
+      s1 = sp
+      s2 = sp
+    end if
+
+    do i1=1,p(0,s1)
+      ib = 1
+      if(s1 == s2) ib = i1+1
+      do i2=ib,p(0,s2)
+        p1 = p(i1,s1)
+        p2 = p(i2,s2)
+        if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
+        call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
+        call i_h_j(gen, det, N_int, hij)
+        mat(:, p1, p2) += coefs * hij
+      end do
+    end do
+end subroutine
+
+
+
+
+subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
+  use bitmasks
+  implicit none
+
+  integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
+  integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
+  logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
+  integer(bit_kind) :: det(N_int, 2)
+  double precision, intent(in) :: coefs(N_states)
+  double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
+  integer, intent(in) :: h(0:2,2), p(0:4,2), sp
+  
+  integer :: i, j, s, h1, h2, p1, p2, puti, putj
+  double precision :: hij, phase
+  double precision, external :: get_phase_bi, integral8
+  logical :: ok
+  
+  integer :: bant
+  bant = 1
+  
+
+  if(sp == 3) then ! AB
+    h1 = p(1,1)
+    h2 = p(1,2)
+    do p1=1, mo_tot_num
+      if(bannedOrb(p1, 1)) cycle
+      do p2=1, mo_tot_num
+        if(bannedOrb(p2,2)) cycle
+        if(banned(p1, p2, bant)) cycle ! rentable?
+        if(p1 == h1 .or. p2 == h2) then
+          call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
+          call i_h_j(gen, det, N_int, hij)
+        else
+          hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
+          phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
+        end if
+        mat(:, p1, p2) += coefs(:) * hij
+      end do
+    end do
+  else ! AA BB
+    p1 = p(1,sp)
+    p2 = p(2,sp)
+    do puti=1, mo_tot_num
+      if(bannedOrb(puti, sp)) cycle
+      do putj=puti+1, mo_tot_num
+        if(bannedOrb(putj, sp)) cycle
+        if(banned(puti, putj, bant)) cycle ! rentable?
+        if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
+          call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
+          call i_h_j(gen, det, N_int, hij)
+        else
+          hij = (integral8(p1, p2, puti, putj) -  integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2)
+        end if
+        mat(:, puti, putj) += coefs(:) * hij
+      end do
+    end do
+  end if
+end subroutine
+ 
+
+subroutine past_d1(bannedOrb, p)
+  use bitmasks
+  implicit none
+
+  logical, intent(inout) :: bannedOrb(mo_tot_num, 2)
+  integer, intent(in) :: p(0:4, 2)
+  integer :: i,s
+
+  do s = 1, 2
+    do i = 1, p(0, s)
+      bannedOrb(p(i, s), s) = .true.
+    end do
+  end do
+end subroutine
+
+
+subroutine past_d2(banned, p, sp)
+  use bitmasks
+  implicit none
+
+  logical, intent(inout) :: banned(mo_tot_num, mo_tot_num)
+  integer, intent(in) :: p(0:4, 2), sp
+  integer :: i,j
+
+  if(sp == 3) then
+    do i=1,p(0,1)
+      do j=1,p(0,2)
+        banned(p(i,1), p(j,2)) = .true.
+      end do
+    end do
+  else
+    do i=1,p(0, sp)
+      do j=1,i-1
+        banned(p(j,sp), p(i,sp)) = .true.
+        banned(p(i,sp), p(j,sp)) = .true.
+      end do
+    end do
+  end if
+end subroutine
+
+
+
+subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
+  use bitmasks
+  implicit none
+  
+  integer, intent(in) :: interesting(0:N)
+  integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N)
+  integer, intent(in) :: i_gen, N
+  logical, intent(inout) :: banned(mo_tot_num, mo_tot_num)
+  logical, intent(out) :: fullMatch
+
+
+  integer :: i, j, na, nb, list(3)
+  integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2)
+
+  fullMatch = .false.
+
+  do i=1,N_int
+    negMask(i,1) = not(mask(i,1))
+    negMask(i,2) = not(mask(i,2))
+  end do
+
+  genl : do i=1, N
+    do j=1, N_int
+      if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl
+      if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl
+    end do
+
+    if(interesting(i) < i_gen) then
+      fullMatch = .true.
+      return
+    end if
+
+    do j=1, N_int
+      myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
+      myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
+    end do
+
+    call bitstring_to_list(myMask(1,1), list(1), na, N_int)
+    call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int)
+    banned(list(1), list(2)) = .true.
+  end do genl
+end subroutine
+
diff --git a/plugins/Full_CI_ZMQ/selection_single.irp.f b/plugins/Full_CI_ZMQ/selection_single.irp.f
new file mode 100644
index 00000000..f107db11
--- /dev/null
+++ b/plugins/Full_CI_ZMQ/selection_single.irp.f
@@ -0,0 +1,354 @@
+ 
+
+subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
+  use bitmasks
+  use selection_types
+  implicit none
+  BEGIN_DOC
+! Select determinants connected to i_det by H
+  END_DOC
+  integer, intent(in)             :: i_gen
+  integer(bit_kind), intent(in)   :: hole_mask(N_int,2), particle_mask(N_int,2)
+  double precision, intent(in)    :: fock_diag_tmp(mo_tot_num)
+  double precision, intent(in)    :: E0(N_states)
+  double precision, intent(inout) :: pt2(N_states)
+  type(selection_buffer), intent(inout) :: buf
+  
+  double precision                :: vect(N_states, mo_tot_num)
+  logical                         :: bannedOrb(mo_tot_num)
+  integer                         :: i, j, k
+  integer                         :: h1,h2,s1,s2,i1,i2,ib,sp
+  integer(bit_kind)               :: hole(N_int,2), particle(N_int,2), mask(N_int, 2)
+  logical                         :: fullMatch, ok
+  
+  
+  do k=1,N_int
+    hole    (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1))
+    hole    (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2))
+    particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1))
+    particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2))
+  enddo
+
+  ! Create lists of holes and particles
+  ! -----------------------------------
+
+  integer                        :: N_holes(2), N_particles(2)
+  integer                        :: hole_list(N_int*bit_kind_size,2)
+  integer                        :: particle_list(N_int*bit_kind_size,2)
+
+  call bitstring_to_list_ab(hole    , hole_list    , N_holes    , N_int)
+  call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
+
+  do sp=1,2
+    do i=1, N_holes(sp)
+      h1 = hole_list(i,sp)
+      call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int)
+      bannedOrb = .true.
+      do j=1,N_particles(sp)
+        bannedOrb(particle_list(j, sp)) = .false.
+      end do
+      call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch)
+      if(fullMatch) cycle
+      vect = 0d0
+      call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_phasemask(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, vect)
+      call fill_buffer_single(i_gen, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf)
+    end do
+  enddo
+end subroutine
+
+
+subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf)
+  use bitmasks
+  use selection_types
+  implicit none
+  
+  integer, intent(in) :: i_generator, sp, h1
+  double precision, intent(in) :: vect(N_states, mo_tot_num)
+  logical, intent(in) :: bannedOrb(mo_tot_num)
+  double precision, intent(in)           :: fock_diag_tmp(mo_tot_num)
+  double precision, intent(in)    :: E0(N_states)
+  double precision, intent(inout) :: pt2(N_states)
+  type(selection_buffer), intent(inout) :: buf
+  logical :: ok
+  integer :: s1, s2, p1, p2, ib, istate
+  integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
+  double precision :: e_pert, delta_E, val, Hii, max_e_pert
+  double precision, external :: diag_H_mat_elem_fock
+  
+  
+  call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int)
+  
+  do p1=1,mo_tot_num
+    if(bannedOrb(p1)) cycle
+    if(vect(1, p1) == 0d0) cycle
+    call apply_particle(mask, sp, p1, det, ok, N_int)
+    
+    
+    Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
+    max_e_pert = 0d0
+    
+    do istate=1,N_states
+      val = vect(istate, p1)
+      delta_E = E0(istate) - Hii
+      if (delta_E < 0.d0) then
+        e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
+      else
+        e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
+      endif
+      pt2(istate) += e_pert
+      if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert
+    end do
+    
+    if(dabs(max_e_pert) > buf%mini) call add_to_selection_buffer(buf, det, max_e_pert)
+  end do
+end subroutine
+
+
+subroutine splash_p(mask, sp, det, phasemask, coefs, N_sel, bannedOrb, vect)
+  use bitmasks
+  implicit none
+
+  integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel)
+  integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2, N_sel)
+  double precision, intent(in) :: coefs(N_states, N_sel)
+  integer, intent(in) :: sp, N_sel
+  logical, intent(inout) :: bannedOrb(mo_tot_num)
+  double precision, intent(inout)     :: vect(N_states, mo_tot_num)
+
+  integer :: i, j, h(0:2,2), p(0:3,2), nt
+  integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
+  
+  do i=1,N_int
+    negMask(i,1) = not(mask(i,1))
+    negMask(i,2) = not(mask(i,2))
+  end do
+
+  do i=1, N_sel
+    nt = 0
+    do j=1,N_int
+      mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
+      mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
+      nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
+    end do
+
+    if(nt > 3) cycle
+      
+    do j=1,N_int
+      perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
+      perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
+    end do
+
+    call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int)
+    call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int)
+
+    call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int)
+    call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int)
+    
+    if(nt == 3) then
+      call get_m2(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
+    else if(nt == 2) then
+      call get_m1(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
+    else
+      call get_m0(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
+    end if
+  end do
+end subroutine
+
+
+subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
+  use bitmasks
+  implicit none
+  
+  integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
+  integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
+  logical, intent(in) :: bannedOrb(mo_tot_num)
+  double precision, intent(in) :: coefs(N_states)
+  double precision, intent(inout) :: vect(N_states, mo_tot_num)
+  integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
+  integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti
+  double precision :: hij
+  double precision, external :: get_phase_bi, integral8
+  
+  integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
+  integer, parameter :: turn2(2) = (/2,1/) 
+  
+  if(h(0,sp) == 2) then
+    h1 = h(1, sp)
+    h2 = h(2, sp)
+    do i=1,3
+      puti = p(i, sp)
+      if(bannedOrb(puti)) cycle
+      p1 = p(turn3_2(1,i), sp)
+      p2 = p(turn3_2(2,i), sp)
+      hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2)
+      hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2)
+      vect(:, puti) += hij * coefs
+    end do
+  else if(h(0,sp) == 1) then
+    sfix = turn2(sp)
+    hfix = h(1,sfix)
+    pfix = p(1,sfix)
+    hmob = h(1,sp)
+    do j=1,2
+      puti = p(j, sp)
+      if(bannedOrb(puti)) cycle
+      pmob = p(turn2(j), sp)
+      hij = integral8(pfix, pmob, hfix, hmob)
+      hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix)
+      vect(:, puti) += hij * coefs
+    end do
+  else
+    puti = p(1,sp)
+    if(.not. bannedOrb(puti)) then
+      sfix = turn2(sp)
+      p1 = p(1,sfix)
+      p2 = p(2,sfix)
+      h1 = h(1,sfix)
+      h2 = h(2,sfix)
+      hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2))
+      hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2)
+      vect(:, puti) += hij * coefs
+    end if
+  end if
+end subroutine
+
+
+
+subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
+  use bitmasks
+  implicit none
+  
+  integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
+  integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
+  logical, intent(in) :: bannedOrb(mo_tot_num)
+  double precision, intent(in) :: coefs(N_states)
+  double precision, intent(inout) :: vect(N_states, mo_tot_num)
+  integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
+  integer :: i, hole, p1, p2, sh
+  logical :: ok, lbanned(mo_tot_num)
+  integer(bit_kind) :: det(N_int, 2)
+  double precision :: hij
+  double precision, external :: get_phase_bi, integral8
+  
+  lbanned = bannedOrb
+  sh = 1
+  if(h(0,2) == 1) sh = 2
+  hole = h(1, sh)
+  lbanned(p(1,sp)) = .true.
+  if(p(0,sp) == 2) lbanned(p(2,sp)) = .true.
+  !print *, "SPm1", sp, sh
+  
+  p1 = p(1, sp)
+  
+  if(sp == sh) then
+    p2 = p(2, sp)
+    lbanned(p2) = .true.
+    
+    do i=1,hole-1
+      if(lbanned(i)) cycle
+      hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole))
+      hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2)
+      vect(:,i) += hij * coefs
+    end do
+    do i=hole+1,mo_tot_num
+      if(lbanned(i)) cycle
+      hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i))
+      hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2)
+      vect(:,i) += hij * coefs
+    end do
+
+    call apply_particle(mask, sp, p2, det, ok,  N_int)
+    call i_h_j(gen, det, N_int, hij)
+    vect(:, p2) += hij * coefs
+  else
+    p2 = p(1, sh)
+    do i=1,mo_tot_num
+      if(lbanned(i)) cycle
+      hij = integral8(p1, p2, i, hole)
+      hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2)
+      vect(:,i) += hij * coefs
+    end do
+  end if
+
+  call apply_particle(mask, sp, p1, det, ok,  N_int)
+  call i_h_j(gen, det, N_int, hij)
+  vect(:, p1) += hij * coefs
+end subroutine
+
+
+subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
+  use bitmasks
+  implicit none
+  
+  integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
+  integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2)
+  logical, intent(in) :: bannedOrb(mo_tot_num)
+  double precision, intent(in) :: coefs(N_states)
+  double precision, intent(inout) :: vect(N_states, mo_tot_num)
+  integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
+  integer :: i
+  logical :: ok, lbanned(mo_tot_num)
+  integer(bit_kind) :: det(N_int, 2)
+  double precision :: hij
+  
+  lbanned = bannedOrb
+  lbanned(p(1,sp)) = .true.
+  do i=1,mo_tot_num
+    if(lbanned(i)) cycle
+    call apply_particle(mask, sp, i, det, ok, N_int)
+    call i_h_j(gen, det, N_int, hij)
+    vect(:, i) += hij * coefs
+  end do
+end subroutine
+
+
+subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch)
+  use bitmasks
+  implicit none
+  
+  integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N)
+  integer, intent(in) :: i_gen, N, sp
+  logical, intent(inout) :: banned(mo_tot_num)
+  logical, intent(out) :: fullMatch
+
+
+  integer :: i, j, na, nb, list(3), nt
+  integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2)
+
+  fullMatch = .false.
+
+  do i=1,N_int
+    negMask(i,1) = not(mask(i,1))
+    negMask(i,2) = not(mask(i,2))
+  end do
+
+  genl : do i=1, N
+    nt = 0
+    
+    do j=1, N_int
+      myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
+      myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
+      nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2))
+    end do
+    
+    if(nt > 3) cycle
+    
+    if(nt <= 2 .and. i < i_gen) then
+      fullMatch = .true.
+      return
+    end if
+    
+    call bitstring_to_list(myMask(1,sp), list(1), na, N_int)
+    
+    if(nt == 3 .and. i < i_gen) then
+      do j=1,na
+        banned(list(j)) = .true.
+      end do
+    else if(nt == 1 .and. na == 1) then
+      banned(list(1)) = .true.
+    end if
+  end do genl
+end subroutine
+
+
+
diff --git a/plugins/Full_CI_ZMQ/selection_slave.irp.f b/plugins/Full_CI_ZMQ/selection_slave.irp.f
new file mode 100644
index 00000000..06bcf533
--- /dev/null
+++ b/plugins/Full_CI_ZMQ/selection_slave.irp.f
@@ -0,0 +1,93 @@
+program selection_slave
+  implicit none
+  BEGIN_DOC
+! Helper program to compute the PT2 in distributed mode.
+  END_DOC
+
+  read_wf = .False.
+  SOFT_TOUCH read_wf
+  call provide_everything
+  call switch_qp_run_to_master
+  call run_wf
+end
+
+subroutine provide_everything
+  PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
+!   PROVIDE ci_electronic_energy mo_tot_num N_int
+end
+
+subroutine run_wf
+  use f77_zmq
+  implicit none
+
+  integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR) :: zmq_to_qp_run_socket
+  double precision :: energy(N_states_diag)
+  character*(64) :: states(1)
+  integer :: rc, i
+  
+  call provide_everything
+  
+  zmq_context = f77_zmq_ctx_new ()
+  states(1) = 'selection'
+
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+
+  do
+
+    call wait_for_states(states,zmq_state,1)
+
+    if(trim(zmq_state) == 'Stopped') then
+
+      exit
+
+    else if (trim(zmq_state) == 'selection') then
+
+      ! Selection
+      ! ---------
+
+      print *,  'Selection'
+      call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
+  
+      !$OMP PARALLEL PRIVATE(i)
+      i = omp_get_thread_num()
+      call selection_slave_tcp(i, energy)
+      !$OMP END PARALLEL
+      print *,  'Selection done'
+
+    endif
+
+  end do
+end
+
+subroutine update_energy(energy)
+  implicit none
+  double precision, intent(in) :: energy(N_states_diag)
+  BEGIN_DOC
+! Update energy when it is received from ZMQ
+  END_DOC
+  integer :: j,k
+  do j=1,N_states
+    do k=1,N_det
+      CI_eigenvectors(k,j) = psi_coef(k,j)
+    enddo
+  enddo
+  call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
+  if (.True.) then
+    do k=1,size(ci_electronic_energy)
+      ci_electronic_energy(k) = energy(k)
+    enddo
+    TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
+  endif
+
+  call write_double(6,ci_energy,'Energy')
+end
+
+subroutine selection_slave_tcp(i,energy)
+  implicit none
+  double precision, intent(in) :: energy(N_states_diag)
+  integer, intent(in)            :: i
+
+  call run_selection_slave(0,i,energy)
+end
+
diff --git a/plugins/Full_CI_ZMQ/selection_types.f90 b/plugins/Full_CI_ZMQ/selection_types.f90
new file mode 100644
index 00000000..9506629c
--- /dev/null
+++ b/plugins/Full_CI_ZMQ/selection_types.f90
@@ -0,0 +1,9 @@
+module selection_types
+  type selection_buffer
+    integer :: N, cur
+    integer(8), allocatable :: det(:,:,:)
+    double precision, allocatable :: val(:)
+    double precision :: mini
+  endtype
+end module
+
diff --git a/plugins/Generators_CAS/tree_dependency.png b/plugins/Generators_CAS/tree_dependency.png
index 5bbc55d0..749ec258 100644
Binary files a/plugins/Generators_CAS/tree_dependency.png and b/plugins/Generators_CAS/tree_dependency.png differ
diff --git a/plugins/Generators_full/generators.irp.f b/plugins/Generators_full/generators.irp.f
index a61fc5c5..eea5821b 100644
--- a/plugins/Generators_full/generators.irp.f
+++ b/plugins/Generators_full/generators.irp.f
@@ -30,7 +30,9 @@ END_PROVIDER
  ! Hartree-Fock determinant
  END_DOC
  integer                        :: i, k
- do i=1,N_det
+ psi_coef_generators = 0.d0
+ psi_det_generators  = 0_bit_kind
+ do i=1,N_det_generators
    do k=1,N_int
      psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
      psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)
diff --git a/plugins/Generators_full/tree_dependency.png b/plugins/Generators_full/tree_dependency.png
index 94ad6358..eed76866 100644
Binary files a/plugins/Generators_full/tree_dependency.png and b/plugins/Generators_full/tree_dependency.png differ
diff --git a/plugins/Generators_restart/README.rst b/plugins/Generators_restart/README.rst
index e7ab7045..09b4769c 100644
--- a/plugins/Generators_restart/README.rst
+++ b/plugins/Generators_restart/README.rst
@@ -2,3 +2,40 @@
 Generators_restart Module
 =========================
 
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
+
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart/generators.irp.f#L3>`_
+  Read the wave function
+
+
+`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart/generators.irp.f#L22>`_
+  read wf
+  .br
+
+
+`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart/generators.irp.f#L21>`_
+  read wf
+  .br
+
+
+`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart/generators.irp.f#L56>`_
+  Memo to skip useless selectors
+
+
+`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart/generators.irp.f#L48>`_
+  Size of the select_max array
+
diff --git a/plugins/Hartree_Fock/.gitignore b/plugins/Hartree_Fock/.gitignore
index f1a4ff4f..9f1c0929 100644
--- a/plugins/Hartree_Fock/.gitignore
+++ b/plugins/Hartree_Fock/.gitignore
@@ -5,6 +5,7 @@ AO_Basis
 Bitmask
 Electrons
 Ezfio_files
+Huckel_guess
 IRPF90_man
 IRPF90_temp
 Integrals_Bielec
@@ -15,6 +16,7 @@ Makefile
 Makefile.depend
 Nuclei
 Pseudo
+SCF
 Utils
 ZMQ
 ezfio_interface.irp.f
diff --git a/plugins/Hartree_Fock/README.rst b/plugins/Hartree_Fock/README.rst
index aad4fd56..77521b94 100644
--- a/plugins/Hartree_Fock/README.rst
+++ b/plugins/Hartree_Fock/README.rst
@@ -25,6 +25,7 @@ Needed Modules
 
 * `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
 * `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
+* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
 
 Documentation
 =============
@@ -32,11 +33,11 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L107>`_
+`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L103>`_
   Alpha Fock matrix in AO basis set
 
 
-`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L108>`_
+`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L104>`_
   Alpha Fock matrix in AO basis set
 
 
@@ -52,7 +53,7 @@ Documentation
   Diagonal Fock matrix in the MO basis
 
 
-`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L112>`_
+`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L95>`_
   diagonal element of the fock matrix calculated as the sum over all the interactions
   with all the electrons in the RHF determinant
   diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
@@ -62,23 +63,23 @@ Documentation
   Diagonal Fock matrix in the MO basis
 
 
-`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L88>`_
+`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L84>`_
   Alpha Fock matrix in AO basis set
 
 
-`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L272>`_
+`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L268>`_
   Fock matrix on the MO basis
 
 
-`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L330>`_
+`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L326>`_
   Fock matrix in AO basis set
 
 
-`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L89>`_
+`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L85>`_
   Alpha Fock matrix in AO basis set
 
 
-`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L292>`_
+`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L288>`_
   Fock matrix on the MO basis
 
 
@@ -114,7 +115,7 @@ Documentation
   .br
 
 
-`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L392>`_
+`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L388>`_
   Undocumented
 
 
@@ -134,7 +135,7 @@ Documentation
   S^-1 Beta density matrix in the AO basis x S^-1
 
 
-`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L311>`_
+`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L307>`_
   Hartree-Fock energy
 
 
@@ -142,18 +143,22 @@ Documentation
   Build the MOs using the extended Huckel model
 
 
-`level_shift <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L28>`_
+`level_shift <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L25>`_
   Energy shift on the virtual MOs to improve SCF convergence
 
 
-`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L50>`_
+`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L6>`_
   Initial MO guess. Can be [ Huckel | HCore ]
 
 
-`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L6>`_
+`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L63>`_
   Maximum number of SCF iterations
 
 
+`no_oa_or_av_opt <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L82>`_
+  If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure
+
+
 `run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L38>`_
   Run SCF calculation
 
@@ -165,6 +170,6 @@ Documentation
   optional: mo_basis.mo_coef
 
 
-`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L68>`_
+`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L44>`_
   Threshold on the convergence of the Hartree Fock energy
 
diff --git a/plugins/Hartree_Fock/tree_dependency.png b/plugins/Hartree_Fock/tree_dependency.png
index cb1d9738..67de2eee 100644
Binary files a/plugins/Hartree_Fock/tree_dependency.png and b/plugins/Hartree_Fock/tree_dependency.png differ
diff --git a/plugins/MRCC_CASSD/.gitignore b/plugins/MRCC_CASSD/.gitignore
deleted file mode 100644
index d81ca7b8..00000000
--- a/plugins/MRCC_CASSD/.gitignore
+++ /dev/null
@@ -1,32 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Determinants
-Electrons
-Ezfio_files
-Generators_full
-Hartree_Fock
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-MRCC_Utils
-Makefile
-Makefile.depend
-Nuclei
-Perturbation
-Properties
-Pseudo
-Psiref_CAS
-Psiref_Utils
-Selectors_full
-Utils
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-mrcc_cassd
-tags
\ No newline at end of file
diff --git a/plugins/MRCC_CASSD/EZFIO.cfg b/plugins/MRCC_CASSD/EZFIO.cfg
deleted file mode 100644
index 17ee7f29..00000000
--- a/plugins/MRCC_CASSD/EZFIO.cfg
+++ /dev/null
@@ -1,17 +0,0 @@
-[energy]
-type: double precision
-doc: Calculated energy
-interface: ezfio
-
-[thresh_mrcc]
-type: Threshold
-doc: Threshold on the convergence of the MRCC energy
-interface: ezfio,provider,ocaml
-default: 1.e-5
-
-[n_it_mrcc_max]
-type: Strictly_positive_int
-doc: Maximum number of MRCC iterations
-interface: ezfio,provider,ocaml
-default: 10
-
diff --git a/plugins/MRCC_CASSD/README.rst b/plugins/MRCC_CASSD/README.rst
deleted file mode 100644
index b2713b43..00000000
--- a/plugins/MRCC_CASSD/README.rst
+++ /dev/null
@@ -1,60 +0,0 @@
-===========
-MRCC Module
-===========
-
-MRCC as a coupled cluster on a CAS+SD wave function.
-
-Needed Modules
-==============
-
-.. Do not edit this section. It was auto-generated from the
-.. by the `update_README.py` script.
-
-.. image:: tree_dependency.png
-
-* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
-* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
-* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
-* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS>`_
-* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils>`_
-
-Documentation
-=============
-
-.. Do not edit this section. It was auto-generated from the
-.. by the `update_README.py` script.
-
-`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc_cassd.irp.f#L1>`_
-  Undocumented
-
-
-`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc_cassd.irp.f#L11>`_
-  Undocumented
-
-Needed Modules
-==============
-.. Do not edit this section It was auto-generated
-.. by the `update_README.py` script.
-
-
-.. image:: tree_dependency.png
-
-* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
-* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
-* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
-* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
-* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_
-
-Documentation
-=============
-.. Do not edit this section It was auto-generated
-.. by the `update_README.py` script.
-
-
-`mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_cassd.irp.f#L1>`_
-  Undocumented
-
-
-`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_cassd.irp.f#L11>`_
-  Undocumented
-
diff --git a/plugins/MRCC_CASSD/mrcc_cassd.irp.f b/plugins/MRCC_CASSD/mrcc_cassd.irp.f
deleted file mode 100644
index 0d49be89..00000000
--- a/plugins/MRCC_CASSD/mrcc_cassd.irp.f
+++ /dev/null
@@ -1,120 +0,0 @@
-program mrcc
-  implicit none
-  double precision, allocatable  :: energy(:)
-  allocate (energy(N_states))
-  
-  read_wf = .True.
-  SOFT_TOUCH read_wf
-  call print_cas_coefs
-  call set_generators_bitmasks_as_holes_and_particles
-  call run(N_states,energy)
-  if(do_pt2_end)then
-    call run_pt2(N_states,energy)
-  endif
-  deallocate(energy)
-end
-
-subroutine run(N_st,energy)
-  implicit none
-  
-  integer, intent(in) :: N_st 
-  double precision, intent(out) :: energy(N_st) 
-
-  integer :: i
-
-  double precision :: E_new, E_old, delta_e
-  integer :: iteration
-  double precision :: E_past(4), lambda
-  E_new = 0.d0
-  delta_E = 1.d0
-  iteration = 0
-  lambda = 1.d0
-  do while (delta_E > thresh_mrcc)
-    iteration += 1
-    print *,  '===========================' 
-    print *,  'MRCC Iteration', iteration
-    print *,  '===========================' 
-    print *,  ''
-    E_old = sum(ci_energy_dressed)
-    call write_double(6,ci_energy_dressed(1),"MRCC energy")
-    call diagonalize_ci_dressed(lambda)
-    E_new = sum(ci_energy_dressed)
-    delta_E = dabs(E_new - E_old)
-    call save_wavefunction
-    call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
-    if (iteration > n_it_mrcc_max) then
-      exit
-    endif
-  enddo
-  call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
-  energy(:) = ci_energy_dressed(:)
-
-end
-
-
-subroutine run_pt2(N_st,energy) 
-  implicit none 
-  integer :: i,j,k 
-  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:) 
-  integer, intent(in)          :: N_st 
-  double precision, intent(in) :: energy(N_st) 
-  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st)) 
-  pt2 = 0.d0 
- 
-  print*,'Last iteration only to compute the PT2' 
-  threshold_selectors = 1.d0 
-  threshold_generators = 0.999d0 
- 
-  N_det_generators = lambda_mrcc_pt2(0) + N_det_cas
-  do i=1,N_det_cas
-    do k=1,N_int 
-      psi_det_generators(k,1,i) = psi_ref(k,1,i) 
-      psi_det_generators(k,2,i) = psi_ref(k,2,i) 
-    enddo 
-    do k=1,N_st 
-      psi_coef_generators(i,k) = psi_ref_coef(i,k) 
-    enddo 
-  enddo 
-  do i=N_det_cas+1,N_det_generators
-    j = lambda_mrcc_pt2(i)  
-    do k=1,N_int 
-      psi_det_generators(k,1,i) = psi_non_ref(k,1,j) 
-      psi_det_generators(k,2,i) = psi_non_ref(k,2,j) 
-    enddo 
-    do k=1,N_st 
-      psi_coef_generators(i,k) = psi_non_ref_coef(j,k) 
-    enddo 
-  enddo 
-  SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed 
- 
- 
-  call H_apply_mrcc_PT2(pt2, norm_pert, H_pert_diag,  N_st) 
-  print *,  'Final step' 
-  print *,  'N_det    = ', N_det 
-  print *,  'N_states = ', N_states 
-  print *,  'PT2      = ', pt2 
-  print *,  'E        = ', energy 
-  print *,  'E+PT2    = ', energy+pt2 
-  print *,  '-----' 
- 
-
-  call ezfio_set_full_ci_energy_pt2(energy+pt2)
-  deallocate(pt2,norm_pert)
-
-end 
-
-
-subroutine print_cas_coefs
-  implicit none
-
-  integer :: i,j
-  print *,  'CAS'
-  print *,  '==='
-  do i=1,N_det_cas
-    print *,  psi_cas_coef(i,:)
-    call debug_det(psi_cas(1,1,i),N_int)
-  enddo
-  call write_double(6,ci_energy(1),"Initial CI energy")
-
-end
-
diff --git a/plugins/MRCC_CASSD/mrcc_noiter.irp.f b/plugins/MRCC_CASSD/mrcc_noiter.irp.f
deleted file mode 100644
index 8d95cea9..00000000
--- a/plugins/MRCC_CASSD/mrcc_noiter.irp.f
+++ /dev/null
@@ -1,91 +0,0 @@
-program mrcc_noiter
-  implicit none
-  double precision, allocatable :: energy(:)
-  allocate (energy(N_states))
-  read_wf = .True.
-  threshold_generators = .9999d0
-  SOFT_TOUCH read_wf threshold_generators
-  call print_cas_coefs
-  call set_generators_bitmasks_as_holes_and_particles
-  call run(N_states,energy)
-  if(do_pt2_end)then
-    call run_pt2(N_states,energy)
-  endif
-  deallocate(energy)
-end
-
-subroutine run(N_st,energy)
-  implicit none
-  
-  integer, intent(in) :: N_st
-  double precision, intent(out) :: energy(N_st)
-  integer :: i,j
-  do j=1,N_states_diag
-    do i=1,N_det
-      psi_coef(i,j) = CI_eigenvectors_dressed(i,j) 
-    enddo
-  enddo
-  SOFT_TOUCH psi_coef ci_energy_dressed
-  call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
-  call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
-  call save_wavefunction
-  energy(:) = ci_energy_dressed(:)
-end
-
-
-subroutine run_pt2(N_st,energy)
-  implicit none
-  integer :: i,j,k
-  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
-  integer, intent(in)          :: N_st
-  double precision, intent(in) :: energy(N_st)
-  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
-  pt2 = 0.d0
-
-  print*,'Last iteration only to compute the PT2'
-  threshold_selectors = 1.d0
-  threshold_generators = 0.999d0
-
-  N_det_generators = lambda_mrcc_pt2(0)
-  do i=1,N_det_generators
-    j = lambda_mrcc_pt2(i) 
-    do k=1,N_int
-      psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
-      psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
-    enddo
-    do k=1,N_st
-      psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
-    enddo
-  enddo
-  SOFT_TOUCH N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
-
-
-  call H_apply_mrcc_PT2(pt2, norm_pert, H_pert_diag,  N_st)
-  print *,  'Final step'
-  print *,  'N_det    = ', N_det
-  print *,  'N_states = ', N_states
-  print *,  'PT2      = ', pt2
-  print *,  'E        = ', energy
-  print *,  'E+PT2    = ', energy+pt2
-  print *,  '-----'
-
-  call ezfio_set_full_ci_energy_pt2(energy+pt2)
-  deallocate(pt2,norm_pert)
-
-end
-
-
-subroutine print_cas_coefs
-  implicit none
-
-  integer :: i,j
-  print *,  'CAS'
-  print *,  '==='
-  do i=1,N_det_cas
-    print *,  psi_cas_coef(i,:)
-    call debug_det(psi_cas(1,1,i),N_int)
-  enddo
-  call write_double(6,ci_energy(1),"Initial CI energy")
-
-end
-
diff --git a/plugins/MRCC_CASSD/tree_dependency.png b/plugins/MRCC_CASSD/tree_dependency.png
deleted file mode 100644
index 480c38a8..00000000
Binary files a/plugins/MRCC_CASSD/tree_dependency.png and /dev/null differ
diff --git a/plugins/MRCC_Utils/.gitignore b/plugins/MRCC_Utils/.gitignore
index e6279f11..4c65ce66 100644
--- a/plugins/MRCC_Utils/.gitignore
+++ b/plugins/MRCC_Utils/.gitignore
@@ -24,8 +24,9 @@ Psiref_CAS
 Psiref_Utils
 Selectors_full
 Utils
+ZMQ
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities
-mrcc_general
+mrcc_dummy
 tags
\ No newline at end of file
diff --git a/plugins/MRCC_Utils/H_apply.irp.f b/plugins/MRCC_Utils/H_apply.irp.f
index 449d262c..4d8964bf 100644
--- a/plugins/MRCC_Utils/H_apply.irp.f
+++ b/plugins/MRCC_Utils/H_apply.irp.f
@@ -31,11 +31,11 @@ s.set_perturbation("epstein_nesbet_2x2")
 s.unset_openmp()
 print s
 
-#s = H_apply_zmq("mrcc_PT2")
-#s.energy = "ci_electronic_energy_dressed"
-#s.set_perturbation("epstein_nesbet_2x2")
-#s.unset_openmp()
-#print s
+s = H_apply_zmq("mrcepa_PT2")
+s.energy = "psi_energy"
+s.set_perturbation("epstein_nesbet_2x2")
+s.unset_openmp()
+print s
 
 END_SHELL
 
diff --git a/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES b/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES
index 7392852a..801d2f51 100644
--- a/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES
+++ b/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Perturbation Selectors_full Generators_full Psiref_Utils Psiref_CAS
+Perturbation Selectors_full Generators_full Psiref_Utils Psiref_CAS 
diff --git a/plugins/MRCC_Utils/README.rst b/plugins/MRCC_Utils/README.rst
index 8b97bfbe..39b5684c 100644
--- a/plugins/MRCC_Utils/README.rst
+++ b/plugins/MRCC_Utils/README.rst
@@ -10,6 +10,7 @@ Needed Modules
 * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
 * `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
 * `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
+* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
 
 Documentation
 =============
@@ -21,14 +22,6 @@ Documentation
   Undocumented
 
 
-`abort_all <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L1>`_
-  If True, all the calculation is aborted
-
-
-`abort_here <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L11>`_
-  If True, all the calculation is aborted
-
-
 `add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L306>`_
   Add two polynomials
   D(t) =! D(t) +( B(t)+C(t))
@@ -43,11 +36,11 @@ Documentation
   Compute 1st dimension such that it is aligned for vectorization.
 
 
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L168>`_
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L283>`_
   Apply the rotation found by find_rotation
 
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L380>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L382>`_
   Undocumented
 
 
@@ -70,23 +63,19 @@ Documentation
   Binomial coefficients
 
 
-`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L30>`_
-  What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
-
-
-`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L166>`_
+`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L105>`_
   Eigenvectors/values of the CI matrix
 
 
-`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L167>`_
+`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L106>`_
   Eigenvectors/values of the CI matrix
 
 
-`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L165>`_
+`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L104>`_
   Eigenvectors/values of the CI matrix
 
 
-`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L232>`_
+`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L171>`_
   N_states lowest eigenvalues of the dressed CI matrix
 
 
@@ -150,15 +139,15 @@ Documentation
   Undocumented
 
 
-`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L104>`_
+`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L68>`_
   Dressing matrix in N_det basis
 
 
-`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L103>`_
+`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L67>`_
   Dressing matrix in N_det basis
 
 
-`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L247>`_
+`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L186>`_
   Replace the coefficients of the CI states by the coefficients of the
   eigenstates of the CI matrix
 
@@ -198,11 +187,15 @@ Documentation
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L149>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L264>`_
   Find A.C = B
 
 
-`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L245>`_
+`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L315>`_
+  Undocumented
+
+
+`find_triples_and_quadruples_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L375>`_
   Undocumented
 
 
@@ -228,23 +221,7 @@ Documentation
   Undocumented
 
 
-`gen_det_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L237>`_
-  Undocumented
-
-
-`gen_det_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L235>`_
-  Undocumented
-
-
-`gen_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L234>`_
-  Undocumented
-
-
-`gen_det_version <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L236>`_
-  Undocumented
-
-
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L95>`_
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L210>`_
   Find C = A^-1
 
 
@@ -304,7 +281,32 @@ h_apply_mrcc_monoexc
   Assume N_int is already provided.
 
 
-`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L140>`_
+h_apply_mrcc_pt2
+  Calls H_apply on the HF determinant and selects all connected single and double
+  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+h_apply_mrcc_pt2_diexc
+  Undocumented
+
+
+h_apply_mrcc_pt2_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_mrcc_pt2_diexcp
+  Undocumented
+
+
+h_apply_mrcc_pt2_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L79>`_
   Dressed H with Delta_ij
 
 
@@ -390,7 +392,11 @@ h_apply_mrcc_monoexc
   Hermite polynomial
 
 
-`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L323>`_
+`hij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L53>`_
+  < ref | H | Non-ref > matrix
+
+
+`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_452#L327>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -415,14 +421,14 @@ h_apply_mrcc_monoexc
   contains the new order of the elements.
 
 
-`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L163>`_
+`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_452#L165>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L643>`_
+`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_452#L651>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -521,14 +527,14 @@ h_apply_mrcc_monoexc
   1/i
 
 
-`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L3>`_
+`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_452#L3>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L483>`_
+`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_452#L489>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -553,19 +559,15 @@ h_apply_mrcc_monoexc
   contains the new order of the elements.
 
 
-`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L5>`_
+`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1>`_
   cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
 
 
-`lambda_mrcc_tmp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L81>`_
-  Undocumented
-
-
-`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L6>`_
+`lambda_mrcc_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L2>`_
   cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L247>`_
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L362>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -576,7 +578,7 @@ h_apply_mrcc_monoexc
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L310>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L425>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -587,7 +589,7 @@ h_apply_mrcc_monoexc
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L180>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L295>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -598,7 +600,7 @@ h_apply_mrcc_monoexc
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L376>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L491>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -613,7 +615,11 @@ h_apply_mrcc_monoexc
   n!
 
 
-`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L65>`_
+`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L406>`_
+  Transform to lower case
+
+
+`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
   Undocumented
 
 
@@ -626,7 +632,7 @@ h_apply_mrcc_monoexc
   D(t) =! D(t) +( B(t)*C(t))
 
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L356>`_
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L358>`_
   Normalizes vector u
   u is expected to be aligned in memory.
 
@@ -635,8 +641,8 @@ h_apply_mrcc_monoexc
   Number of current OpenMP threads
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L1>`_
-  Compute C_new=C_old.S^-1/2 canonical orthogonalization.
+`ortho_canonical <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L45>`_
+  Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
   .br
   overlap : overlap matrix
   .br
@@ -653,8 +659,22 @@ h_apply_mrcc_monoexc
   .br
 
 
-`oscillations <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L86>`_
-  Undocumented
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L128>`_
+  Compute C_new=C_old.S^-1/2 orthogonalization.
+  .br
+  overlap : overlap matrix
+  .br
+  LDA : leftmost dimension of overlap array
+  .br
+  N : Overlap matrix is NxN (array is (LDA,N) )
+  .br
+  C : Coefficients of the vectors to orthogonalize. On exit,
+  orthogonal vectors
+  .br
+  LDC : leftmost dimension of C
+  .br
+  m : Coefficients matrix is MxN, ( array is (LDC,N) )
+  .br
 
 
 `overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L35>`_
@@ -683,7 +703,7 @@ h_apply_mrcc_monoexc
   .br
 
 
-`pert_determinants <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1>`_
+`pouet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dummy.irp.f#L1>`_
   Undocumented
 
 
@@ -754,7 +774,7 @@ h_apply_mrcc_monoexc
   Undocumented
 
 
-`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L69>`_
+`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L59>`_
   Undocumented
 
 
@@ -770,7 +790,7 @@ h_apply_mrcc_monoexc
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L433>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L548>`_
   Undocumented
 
 
@@ -788,11 +808,16 @@ h_apply_mrcc_monoexc
   Stop the progress bar
 
 
-`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L19>`_
-  What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
+`svd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L1>`_
+  Compute A = U.D.Vt
+  .br
+  LDx : leftmost dimension of x
+  .br
+  Dimsneion of A is m x n
+  .br
 
 
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L325>`_
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L326>`_
   Compute <u|u>
 
 
diff --git a/plugins/MRCC_Utils/davidson.irp.f b/plugins/MRCC_Utils/davidson.irp.f
index 354ea389..a67ca676 100644
--- a/plugins/MRCC_Utils/davidson.irp.f
+++ b/plugins/MRCC_Utils/davidson.irp.f
@@ -1,7 +1,4 @@
-
-
-
-subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,istate)
+subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit,istate)
   use bitmasks
   implicit none
   BEGIN_DOC
@@ -22,15 +19,16 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,i
   !
   ! Initial guess vectors are not necessarily orthonormal
   END_DOC
-  integer, intent(in)            :: dim_in, sze, N_st, Nint, iunit, istate
+  integer, intent(in)            :: dim_in, sze, N_st, Nint, iunit, istate, N_st_diag
   integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
-  double precision, intent(inout) :: u_in(dim_in,N_st)
-  double precision, intent(out)  :: energies(N_st)
+  double precision, intent(inout) :: u_in(dim_in,N_st_diag)
+  double precision, intent(out)  :: energies(N_st_diag)
   double precision, allocatable  :: H_jj(:)
   
   double precision               :: diag_h_mat_elem
   integer                        :: i
   ASSERT (N_st > 0)
+  ASSERT (N_st_diag >= N_st)
   ASSERT (sze > 0)
   ASSERT (Nint > 0)
   ASSERT (Nint == N_int)
@@ -47,16 +45,16 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,i
   !$OMP END DO 
   !$OMP DO SCHEDULE(guided)
   do i=1,N_det_ref
-    H_jj(idx_ref(i)) +=  delta_ii(i,istate)
+    H_jj(idx_ref(i)) +=  delta_ii(istate,i)
   enddo
   !$OMP END DO 
   !$OMP END PARALLEL
 
-  call davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate)
+  call davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit,istate)
   deallocate (H_jj)
 end
 
-subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate)
+subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit,istate)
   use bitmasks
   implicit none
   BEGIN_DOC
@@ -74,23 +72,26 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
   ! sze : Number of determinants
   !
   ! N_st : Number of eigenstates
+  ! 
+  ! N_st_diag : Number of states in which H is diagonalized
   !
   ! iunit : Unit for the I/O
   !
   ! Initial guess vectors are not necessarily orthonormal
   END_DOC
-  integer, intent(in)            :: dim_in, sze, N_st, Nint, istate
+  integer, intent(in)            :: dim_in, sze, N_st, N_st_diag, Nint, istate
   integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
   double precision,  intent(in)  :: H_jj(sze)
   integer,  intent(in)  :: iunit
-  double precision, intent(inout) :: u_in(dim_in,N_st)
-  double precision, intent(out)  :: energies(N_st)
+  double precision, intent(inout) :: u_in(dim_in,N_st_diag)
+  double precision, intent(out)  :: energies(N_st_diag)
   
+  integer                        :: sze_8
   integer                        :: iter
   integer                        :: i,j,k,l,m
   logical                        :: converged
   
-  double precision               :: overlap(N_st,N_st)
+  double precision, allocatable  :: overlap(:,:)
   double precision               :: u_dot_v, u_dot_u
   
   integer, allocatable           :: kl_pairs(:,:)
@@ -99,13 +100,17 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
   integer                        :: iter2
   double precision, allocatable  :: W(:,:,:),  U(:,:,:), R(:,:)
   double precision, allocatable  :: y(:,:,:,:), h(:,:,:,:), lambda(:)
+  double precision, allocatable  :: c(:), H_small(:,:)
   double precision               :: diag_h_mat_elem
-  double precision               :: residual_norm(N_st)
+  double precision, allocatable  :: residual_norm(:)
   character*(16384)              :: write_buffer
   double precision               :: to_print(2,N_st)
   double precision               :: cpu, wall
+  include 'constants.include.F'
   
-  !PROVIDE det_connections
+  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, y, h, lambda
+
+  PROVIDE nuclear_repulsion
 
   call write_time(iunit)
   call wall_time(wall)
@@ -115,7 +120,9 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
   write(iunit,'(A)') '------------------------'
   write(iunit,'(A)') ''
   call write_int(iunit,N_st,'Number of states')
+  call write_int(iunit,N_st_diag,'Number of states in diagonalization')
   call write_int(iunit,sze,'Number of determinants')
+  call write_int(iunit,istate,'Using dressing for state ') 
   write(iunit,'(A)') ''
   write_buffer = '===== '
   do i=1,N_st
@@ -133,16 +140,24 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
   enddo
   write(iunit,'(A)') trim(write_buffer)
 
+  integer, external :: align_double
+  sze_8 = align_double(sze)
+
   allocate(                                                          &
-      kl_pairs(2,N_st*(N_st+1)/2),                                   &
-      W(sze,N_st,davidson_sze_max),                                                   &
-      U(sze,N_st,davidson_sze_max),                                  &
-      R(sze,N_st),                                                   &
-      h(N_st,davidson_sze_max,N_st,davidson_sze_max),                &
-      y(N_st,davidson_sze_max,N_st,davidson_sze_max),                &
-      lambda(N_st*davidson_sze_max))
+      kl_pairs(2,N_st_diag*(N_st_diag+1)/2),                         &
+      W(sze_8,N_st_diag,davidson_sze_max),                           &
+      U(sze_8,N_st_diag,davidson_sze_max),                           &
+      R(sze_8,N_st_diag),                                            &
+      h(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max),      &
+      y(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max),      &
+      residual_norm(N_st_diag),                                      &
+      overlap(N_st_diag,N_st_diag),                                  &
+      c(N_st_diag*davidson_sze_max),                                 &
+      H_small(N_st_diag,N_st_diag),                                  &
+      lambda(N_st_diag*davidson_sze_max))
   
   ASSERT (N_st > 0)
+  ASSERT (N_st_diag >= N_st)
   ASSERT (sze > 0)
   ASSERT (Nint > 0)
   ASSERT (Nint == N_int)
@@ -151,135 +166,121 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
   ! ==============
   
   
-  
-  k_pairs=0
-  do l=1,N_st
-    do k=1,l
-      k_pairs+=1
-      kl_pairs(1,k_pairs) = k
-      kl_pairs(2,k_pairs) = l
-    enddo
-  enddo
-  
-  !$OMP PARALLEL DEFAULT(NONE)                                       &
-      !$OMP  SHARED(U,sze,N_st,overlap,kl_pairs,k_pairs,             &
-      !$OMP  Nint,dets_in,u_in)                                 &
-      !$OMP  PRIVATE(k,l,kl,i)
-  
-  
-  ! Orthonormalize initial guess
-  ! ============================
-  
-  !$OMP DO
-  do kl=1,k_pairs
-    k = kl_pairs(1,kl)
-    l = kl_pairs(2,kl)
-    if (k/=l) then
-      overlap(k,l) = u_dot_v(U_in(1,k),U_in(1,l),sze)
-      overlap(l,k) = overlap(k,l)
-    else
-      overlap(k,k) = u_dot_u(U_in(1,k),sze)
-    endif
-  enddo
-  !$OMP END DO
-  !$OMP END PARALLEL
+  do k=1,N_st_diag
+
+    if (k > N_st) then
+      do i=1,sze
+        double precision               :: r1, r2
+        call random_number(r1)
+        call random_number(r2)
+        u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
+      enddo
+    endif
+    
+    ! Gram-Schmidt
+    ! ------------
+    call dgemv('T',sze,k-1,1.d0,u_in,size(u_in,1),                   &
+        u_in(1,k),1,0.d0,c,1)
+    call dgemv('N',sze,k-1,-1.d0,u_in,size(u_in,1),                  &
+        c,1,1.d0,u_in(1,k),1)
+    call normalize(u_in(1,k),sze)
+  enddo
+
 
-  call ortho_lowdin(overlap,size(overlap,1),N_st,U_in,size(U_in,1),sze)
   
-  ! Davidson iterations
-  ! ===================
-  
-  
-  integer :: iteration
   converged = .False.
   do while (.not.converged)
-    !$OMP PARALLEL DEFAULT(NONE)                                     &
-        !$OMP PRIVATE(k,i) SHARED(U,u_in,sze,N_st)
-    do k=1,N_st
-      !$OMP DO
+    
+    do k=1,N_st_diag
       do i=1,sze
         U(i,k,1) = u_in(i,k)
       enddo
-      !$OMP END DO 
     enddo
-    !$OMP END PARALLEL
-    
+
     do iter=1,davidson_sze_max-1
       
-
-      ! Compute W_k = H |u_k>
-      ! ----------------------
+      ! Compute |W_k> = \sum_i |i><i|H|u_k>
+      ! -----------------------------------------
+      
+      call H_u_0_mrcc_nstates(W(1,1,iter),U(1,1,iter),H_jj,sze,dets_in,Nint,istate,N_st_diag,sze_8)
       
-      do k=1,N_st
-        call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
-      enddo
       
       ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
       ! -------------------------------------------
 
-      do l=1,N_st
-        do k=1,N_st
-          do iter2=1,iter-1
-            h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
-            h(k,iter,l,iter2) = h(k,iter2,l,iter)
-          enddo
-        enddo
-        do k=1,l
-          h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
-          h(l,iter,k,iter) = h(k,iter,l,iter)
-        enddo
-      enddo
 
-      !DEBUG H MATRIX
-      !do i=1,iter
-      !  print '(10(x,F16.10))',  h(1,i,1,1:i)
-      !enddo
-      !print *,  ''
-      !END
-      
+!      do l=1,N_st_diag
+!        do k=1,N_st_diag
+!          do iter2=1,iter-1
+!            h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
+!            h(k,iter,l,iter2) = h(k,iter2,l,iter)
+!          enddo
+!        enddo
+!        do k=1,l
+!          h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
+!          h(l,iter,k,iter) = h(k,iter,l,iter)
+!        enddo
+!      enddo
+
+      call dgemm('T','N', N_st_diag*iter, N_st_diag, sze,            &
+          1.d0, U, size(U,1), W(1,1,iter), size(W,1),                &
+          0.d0, h(1,1,1,iter), size(h,1)*size(h,2))
+
       ! Diagonalize h
       ! -------------
-      call lapack_diag(lambda,y,h,N_st*davidson_sze_max,N_st*iter)
+      call lapack_diag(lambda,y,h,N_st_diag*davidson_sze_max,N_st_diag*iter)
       
       ! Express eigenvectors of h in the determinant basis
       ! --------------------------------------------------
       
-      do k=1,N_st
+      do k=1,N_st_diag
         do i=1,sze
           U(i,k,iter+1) = 0.d0
           W(i,k,iter+1) = 0.d0
-          do l=1,N_st
-            do iter2=1,iter
-              U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
-              W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
-            enddo
-          enddo
         enddo
       enddo
-      
+!      do k=1,N_st_diag
+!         do iter2=1,iter
+!          do l=1,N_st_diag
+!            do i=1,sze
+!              U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
+!              W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
+!            enddo
+!          enddo
+!        enddo
+!      enddo
+!
+!
+      call dgemm('N','N', sze, N_st_diag, N_st_diag*iter,            &
+          1.d0, U, size(U,1), y, size(y,1)*size(y,2), 0.d0, U(1,1,iter+1), size(U,1))
+      call dgemm('N','N',sze,N_st_diag,N_st_diag*iter,               &
+          1.d0, W, size(W,1), y, size(y,1)*size(y,2), 0.d0, W(1,1,iter+1), size(W,1))
+
+
       ! Compute residual vector
       ! -----------------------
       
-      do k=1,N_st
+      do k=1,N_st_diag
         do i=1,sze
           R(i,k) = lambda(k) * U(i,k,iter+1) - W(i,k,iter+1)
         enddo
-        residual_norm(k) = u_dot_u(R(1,k),sze)
-        to_print(1,k) = lambda(k) + nuclear_repulsion
-        to_print(2,k) = residual_norm(k)
+        if (k <= N_st) then
+          residual_norm(k) = u_dot_u(R(1,k),sze)
+          to_print(1,k) = lambda(k) + nuclear_repulsion
+          to_print(2,k) = residual_norm(k)
+        endif
       enddo
-
-      write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))'), iter, to_print(:,1:N_st)
+      
+      write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))')  iter, to_print(:,1:N_st)
       call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
       if (converged) then
         exit
       endif
       
-      
       ! Davidson step
       ! -------------
       
-      do k=1,N_st
+      do k=1,N_st_diag
         do i=1,sze
           U(i,k,iter+1) = -1.d0/max(H_jj(i) - lambda(k),1.d-2) * R(i,k)
         enddo
@@ -288,37 +289,36 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
       ! Gram-Schmidt
       ! ------------
       
-      double precision               :: c
-      do k=1,N_st
-        do iter2=1,iter
-          do l=1,N_st
-            c = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze)
-            do i=1,sze
-              U(i,k,iter+1) -= c * U(i,l,iter2)
-            enddo
-          enddo
-        enddo
-        do l=1,k-1
-          c = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze)
-          do i=1,sze
-            U(i,k,iter+1) -= c * U(i,l,iter+1)
-          enddo
-        enddo
+      do k=1,N_st_diag
+
+!        do iter2=1,iter
+!          do l=1,N_st_diag
+!            c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze)
+!            do i=1,sze
+!              U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter2)
+!            enddo
+!          enddo
+!        enddo
+!
+        call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1),  &
+              U(1,k,iter+1),1,0.d0,c,1)
+        call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
+              c,1,1.d0,U(1,k,iter+1),1)
+!
+!        do l=1,k-1
+!          c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze)
+!          do i=1,sze
+!            U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter+1)
+!          enddo
+!        enddo
+!
+        call dgemv('T',sze,k-1,1.d0,U(1,1,iter+1),size(U,1),   &
+            U(1,k,iter+1),1,0.d0,c,1)
+        call dgemv('N',sze,k-1,-1.d0,U(1,1,iter+1),size(U,1),        &
+            c,1,1.d0,U(1,k,iter+1),1)
+
         call normalize( U(1,k,iter+1), sze )
       enddo
-    
-      !DEBUG : CHECK OVERLAP
-      !print *,  '==='
-      !do k=1,iter+1
-      !  do l=1,k
-      !  c = u_dot_v(U(1,1,k),U(1,1,l),sze)
-      !  print *,  k,l, c
-      !  enddo
-      !enddo
-      !print *,  '==='
-      !pause
-      !END DEBUG
-
 
     enddo
 
@@ -329,17 +329,25 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
     ! Re-contract to u_in
     ! -----------
     
-    do k=1,N_st
+    do k=1,N_st_diag
       energies(k) = lambda(k)
       do i=1,sze
         u_in(i,k) = 0.d0
-        do iter2=1,iter
-          do l=1,N_st
-            u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
-          enddo
-        enddo
       enddo
     enddo
+!    do k=1,N_st_diag
+!      do i=1,sze
+!        do iter2=1,iter
+!          do l=1,N_st_diag
+!            u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
+!          enddo
+!        enddo
+!      enddo
+!    enddo
+
+    call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0,      &
+        U, size(U,1), y, N_st_diag*davidson_sze_max, &
+        0.d0, u_in, size(u_in,1))
 
   enddo
 
@@ -353,9 +361,9 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
 
   deallocate (                                                       &
       kl_pairs,                                                      &
-      W,                                                             &
-      U,                                                             &
-      R,                                                             &
+      W, residual_norm,                                              &
+      U, overlap,                                                    &
+      R, c,                                                          &
       h,                                                             &
       y,                                                             &
       lambda                                                         &
@@ -363,8 +371,42 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
 end
 
 
+subroutine u_0_H_u_0_mrcc_nstates(e_0,u_0,n,keys_tmp,Nint,istate,N_st,sze_8)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
+  !
+  ! n : number of determinants
+  !
+  END_DOC
+  integer, intent(in)            :: n,Nint,N_st,sze_8
+  double precision, intent(out)  :: e_0(N_st)
+  double precision, intent(in)   :: u_0(sze_8,N_st)
+  integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
+  integer,intent(in)             :: istate
+  
+  double precision, allocatable  :: v_0(:,:), H_jj(:)
+  double precision               :: u_dot_u,u_dot_v,diag_H_mat_elem
+  integer :: i,j
+  allocate(H_jj(n), v_0(sze_8,N_st))
+  do i = 1, n
+   H_jj(i) = diag_H_mat_elem(keys_tmp(1,1,i),Nint)
+  enddo
 
-subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
+  do i=1,N_det_ref
+    H_jj(idx_ref(i)) +=  delta_ii(istate,i)
+  enddo
+  
+  call H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate,N_st,sze_8)
+  do i=1,N_st
+    e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
+  enddo
+  deallocate(H_jj, v_0)
+end
+
+
+subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8)
   use bitmasks
   implicit none
   BEGIN_DOC
@@ -374,130 +416,753 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
   !     
   ! H_jj : array of <j|H|j>
   END_DOC
-  integer, intent(in)            :: n,Nint,istate
-  double precision, intent(out)  :: v_0(n)
-  double precision, intent(in)   :: u_0(n)
+  integer, intent(in)            :: n,Nint,istate_in,N_st,sze_8
+  double precision, intent(out)  :: v_0(sze_8,N_st)
+  double precision, intent(in)   :: u_0(sze_8,N_st)
   double precision, intent(in)   :: H_jj(n)
   integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
-  integer, allocatable           :: idx(:)
   double precision               :: hij
-  double precision, allocatable  :: vt(:)
+  double precision, allocatable  :: vt(:,:)
   integer                        :: i,j,k,l, jj,ii
   integer                        :: i0, j0
+  integer(bit_kind)              :: sorted_i(Nint)
+
   
-  integer                        :: shortcut(0:n+1), sort_idx(n)
-  integer(bit_kind)              :: sorted(Nint,n), version(Nint,n)
+  integer,allocatable            :: shortcut(:,:), sort_idx(:,:)
+  integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
   
   
-  integer                        :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass
-!   
-  
+  integer                        :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass, istate
+
+
   ASSERT (Nint > 0)
   ASSERT (Nint == N_int)
   ASSERT (n>0)
-  PROVIDE ref_bitmask_energy delta_ij
-  integer, parameter             :: block_size = 157
-  
- 
-   !$OMP PARALLEL DEFAULT(NONE)                                       &
-      !$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass)                             &
-      !$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij,sorted,shortcut,sort_idx,version)
-      
-      
-      
- !$OMP DO SCHEDULE(static)
-  do i=1,n  
-    v_0(i) = H_jj(i) * u_0(i)
-  enddo 
-  !$OMP END DO
+  PROVIDE ref_bitmask_energy 
+  allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
+  v_0 = 0.d0
 
-  allocate(idx(0:n), vt(n))
+  call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
+  call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
+  
+  !$OMP PARALLEL DEFAULT(NONE)                                       &
+      !$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
+      !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze_8,&
+      !$OMP   istate_in,delta_ij,N_det_ref,N_det_non_ref,idx_ref,idx_non_ref)
+  allocate(vt(sze_8,N_st))
   Vt = 0.d0
   
-  
-  !$OMP SINGLE
-  call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut, version, n, Nint)
-  !$OMP END SINGLE
-  
-
   !$OMP DO SCHEDULE(dynamic)
-  do sh=1,shortcut(0)
-  do sh2=1,sh
-    exa = 0
-    do ni=1,Nint
-      exa += popcnt(xor(version(ni,sh), version(ni,sh2)))
-    end do
-    if(exa > 2) then
-      cycle
-    end if
-    
-    do i=shortcut(sh),shortcut(sh+1)-1
-      if(sh==sh2) then
-        endi = i-1
-      else
-        endi = shortcut(sh2+1)-1
+  do sh=1,shortcut(0,1)
+    do sh2=sh,shortcut(0,1)
+      exa = 0
+      do ni=1,Nint
+        exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
+      end do
+      if(exa > 2) then
+        cycle
       end if
       
-      do j=shortcut(sh2),endi
-        ext = exa
-        do ni=1,Nint
-          ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
-        end do
-        if(ext <= 4) then
-          org_i = sort_idx(i)
-          org_j = sort_idx(j)
-          
-          call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
-          vt (org_i) = vt (org_i) + hij*u_0(org_j)
-          vt (org_j) = vt (org_j) + hij*u_0(org_i)
+      do i=shortcut(sh,1),shortcut(sh+1,1)-1
+        org_i = sort_idx(i,1)
+        if(sh==sh2) then
+          endi = i-1
+        else
+          endi = shortcut(sh2+1,1)-1
         end if
-      end do
-    end do
-  end do
+        do ni=1,Nint
+          sorted_i(ni) = sorted(ni,i,1)
+        enddo
+        
+        do j=shortcut(sh2,1),endi
+          org_j = sort_idx(j,1)
+          ext = exa
+          do ni=1,Nint
+            ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+          end do
+          if(ext <= 4) then
+            call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
+            do istate=1,N_st
+              vt (org_i,istate) = vt (org_i,istate) + hij*u_0(org_j,istate)
+              vt (org_j,istate) = vt (org_j,istate) + hij*u_0(org_i,istate)
+            enddo
+          endif
+        enddo
+      enddo
+    enddo
   enddo
-  !$OMP END DO
+  !$OMP END DO NOWAIT
   
-  !$OMP SINGLE
-  call sort_dets_ba_v(keys_tmp, sorted, sort_idx, shortcut, version, n, Nint)
-  !$OMP END SINGLE
- 
   !$OMP DO SCHEDULE(dynamic)
-  do sh=1,shortcut(0)
-    do i=shortcut(sh),shortcut(sh+1)-1
-      do j=shortcut(sh),i-1
+  do sh=1,shortcut(0,2)
+    do i=shortcut(sh,2),shortcut(sh+1,2)-1
+      org_i = sort_idx(i,2)
+      do j=shortcut(sh,2),i-1
+        org_j = sort_idx(j,2)
         ext = 0
         do ni=1,Nint
-          ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
+          ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
         end do
         if(ext == 4) then
-          org_i = sort_idx(i)
-          org_j = sort_idx(j)
           call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
-          vt (org_i) = vt (org_i) + hij*u_0(org_j)
-          vt (org_j) = vt (org_j) + hij*u_0(org_i)
+          do istate=1,N_st
+            vt (org_i,istate) = vt (org_i,istate) + hij*u_0(org_j,istate)
+            vt (org_j,istate) = vt (org_j,istate) + hij*u_0(org_i,istate)
+          enddo
         end if
       end do
     end do
   enddo
-  !$OMP END DO
+  !$OMP END DO NOWAIT
   
-  
-  !$OMP DO SCHEDULE(guided)
+  !$OMP DO 
   do ii=1,n_det_ref
     i = idx_ref(ii)
     do jj = 1, n_det_non_ref
         j = idx_non_ref(jj)
-        vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j)
-        vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i)
+        do istate=1,N_st
+          vt (i,istate) = vt (i,istate) + delta_ij(istate_in,jj,ii)*u_0(j,istate)
+          vt (j,istate) = vt (j,istate) + delta_ij(istate_in,jj,ii)*u_0(i,istate)
+        enddo
     enddo
   enddo
   !$OMP END DO
+
   !$OMP CRITICAL
-  do i=1,n
-    v_0(i) = v_0(i) + vt(i)
+  do istate=1,N_st
+    do i=n,1,-1
+      v_0(i,istate) = v_0(i,istate) + vt(i,istate)
+    enddo
   enddo
   !$OMP END CRITICAL
-  deallocate(idx,vt)
+
+  deallocate(vt)
   !$OMP END PARALLEL
+  
+  do istate=1,N_st
+    do i=1,n
+      v_0(i,istate) += H_jj(i) * u_0(i,istate)
+    enddo
+  enddo
+  deallocate (shortcut, sort_idx, sorted, version)
+  
+end
+
+
+subroutine davidson_diag_mrcc_hs2(dets_in,u_in,dim_in,energies,sze,N_st,N_st_diag,Nint,iunit,istate)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Davidson diagonalization.
+  !
+  ! dets_in : bitmasks corresponding to determinants
+  !
+  ! u_in : guess coefficients on the various states. Overwritten
+  !   on exit
+  !
+  ! dim_in : leftmost dimension of u_in
+  !
+  ! sze : Number of determinants
+  !
+  ! N_st : Number of eigenstates
+  !
+  ! iunit : Unit number for the I/O
+  !
+  ! Initial guess vectors are not necessarily orthonormal
+  END_DOC
+  integer, intent(in)            :: dim_in, sze, N_st, N_st_diag, Nint, iunit, istate
+  integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
+  double precision, intent(inout) :: u_in(dim_in,N_st_diag)
+  double precision, intent(out)  :: energies(N_st)
+  double precision, allocatable  :: H_jj(:), S2_jj(:)
+  
+  double precision               :: diag_h_mat_elem
+  integer                        :: i
+  ASSERT (N_st > 0)
+  ASSERT (sze > 0)
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  PROVIDE mo_bielec_integrals_in_map
+  allocate(H_jj(sze), S2_jj(sze))
+  
+  !$OMP PARALLEL DEFAULT(NONE)                                       &
+      !$OMP  SHARED(sze,H_jj,S2_jj, dets_in,Nint,N_det_ref,delta_ii, &
+      !$OMP  idx_ref, istate)  &
+      !$OMP  PRIVATE(i)
+  !$OMP DO SCHEDULE(guided)
+  do i=1,sze
+    H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint)
+    call get_s2(dets_in(1,1,i),dets_in(1,1,i),Nint,S2_jj(i))
+  enddo
+  !$OMP END DO 
+  !$OMP DO SCHEDULE(guided)
+  do i=1,N_det_ref
+    H_jj(idx_ref(i)) +=  delta_ii(istate,i)
+  enddo
+  !$OMP END DO 
+  !$OMP END PARALLEL
+
+  call davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit,istate)
+  deallocate (H_jj,S2_jj)
+end
+
+
+subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit,istate )
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Davidson diagonalization with specific diagonal elements of the H matrix
+  !
+  ! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
+  !
+  ! S2_jj : specific diagonal S^2 matrix elements 
+  !
+  ! dets_in : bitmasks corresponding to determinants
+  !
+  ! u_in : guess coefficients on the various states. Overwritten
+  !   on exit
+  !
+  ! dim_in : leftmost dimension of u_in
+  !
+  ! sze : Number of determinants
+  !
+  ! N_st : Number of eigenstates
+  ! 
+  ! N_st_diag : Number of states in which H is diagonalized. Assumed > sze
+  !
+  ! iunit : Unit for the I/O
+  !
+  ! Initial guess vectors are not necessarily orthonormal
+  END_DOC
+  integer, intent(in)            :: dim_in, sze, N_st, N_st_diag, Nint, istate
+  integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
+  double precision,  intent(in)  :: H_jj(sze), S2_jj(sze)
+  integer,  intent(in)  :: iunit
+  double precision, intent(inout) :: u_in(dim_in,N_st_diag)
+  double precision, intent(out)  :: energies(N_st_diag)
+  
+  integer                        :: sze_8
+  integer                        :: iter
+  integer                        :: i,j,k,l,m
+  logical                        :: converged
+  
+  double precision, allocatable  :: overlap(:,:)
+  double precision               :: u_dot_v, u_dot_u
+  
+  integer, allocatable           :: kl_pairs(:,:)
+  integer                        :: k_pairs, kl
+  
+  integer                        :: iter2
+  double precision, allocatable  :: W(:,:),  U(:,:), R(:,:), S(:,:)
+  double precision, allocatable  :: y(:,:), h(:,:), lambda(:), s2(:)
+  double precision, allocatable  :: c(:), s_(:,:), s_tmp(:,:)
+  double precision               :: diag_h_mat_elem
+  double precision, allocatable  :: residual_norm(:)
+  character*(16384)              :: write_buffer
+  double precision               :: to_print(3,N_st)
+  double precision               :: cpu, wall
+  integer                        :: shift, shift2
+  include 'constants.include.F'
+  
+  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, S, y, h, lambda
+  if (N_st_diag > sze) then
+     stop 'error in Davidson : N_st_diag > sze'
+  endif
+
+  PROVIDE nuclear_repulsion
+
+  call write_time(iunit)
+  call wall_time(wall)
+  call cpu_time(cpu)
+  write(iunit,'(A)') ''
+  write(iunit,'(A)') 'Davidson Diagonalization'
+  write(iunit,'(A)') '------------------------'
+  write(iunit,'(A)') ''
+  call write_int(iunit,N_st,'Number of states')
+  call write_int(iunit,N_st_diag,'Number of states in diagonalization')
+  call write_int(iunit,sze,'Number of determinants')
+  call write_int(iunit,istate,'Using dressing for state ')
+
+  write(iunit,'(A)') ''
+  write_buffer = '===== '
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================ =========== ==========='
+  enddo
+  write(iunit,'(A)') trim(write_buffer)
+  write_buffer = ' Iter'
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//'      Energy          S^2      Residual'
+  enddo
+  write(iunit,'(A)') trim(write_buffer)
+  write_buffer = '===== '
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================ =========== ==========='
+  enddo
+  write(iunit,'(A)') trim(write_buffer)
+
+  integer, external :: align_double
+  sze_8 = align_double(sze)
+
+  double precision :: delta
+
+  if (s2_eig) then
+    delta = 1.d0
+  else
+    delta = 0.d0
+  endif
+
+  allocate(                                                          &
+      kl_pairs(2,N_st_diag*(N_st_diag+1)/2),                         &
+      W(sze_8,N_st_diag*davidson_sze_max),                           &
+      U(sze_8,N_st_diag*davidson_sze_max),                           &
+      R(sze_8,N_st_diag),                                            &
+      S(sze_8,N_st_diag*davidson_sze_max),                           &
+      h(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max),      &
+      y(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max),      &
+      s_(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max),     &
+      s_tmp(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max),  &
+      residual_norm(N_st_diag),                                      &
+      overlap(N_st_diag,N_st_diag),                                  &
+      c(N_st_diag*davidson_sze_max),                                 &
+      s2(N_st_diag*davidson_sze_max),                                &
+      lambda(N_st_diag*davidson_sze_max))
+  
+  ASSERT (N_st > 0)
+  ASSERT (N_st_diag >= N_st)
+  ASSERT (sze > 0)
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  
+  ! Davidson iterations
+  ! ===================
+  
+  converged = .False.
+  
+  do k=1,N_st
+    call normalize(u_in(1,k),sze)
+  enddo
+
+  do k=N_st+1,N_st_diag
+      do i=1,sze
+        double precision               :: r1, r2
+        call random_number(r1)
+        call random_number(r2)
+        u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
+      enddo
+    
+    ! Gram-Schmidt
+    ! ------------
+    call dgemv('T',sze,k-1,1.d0,u_in,size(u_in,1),                   &
+        u_in(1,k),1,0.d0,c,1)
+    call dgemv('N',sze,k-1,-1.d0,u_in,size(u_in,1),                  &
+        c,1,1.d0,u_in(1,k),1)
+    call normalize(u_in(1,k),sze)
+  enddo
+
+  
+  do while (.not.converged)
+    
+    do k=1,N_st_diag
+      do i=1,sze
+        U(i,k) = u_in(i,k)
+      enddo
+    enddo
+
+    do iter=1,davidson_sze_max-1
+      
+      shift  = N_st_diag*(iter-1)
+      shift2 = N_st_diag*iter
+
+
+      ! Compute |W_k> = \sum_i |i><i|H|u_k>
+      ! -----------------------------------------
+      
+       
+      call H_S2_u_0_mrcc_nstates(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,&
+        istate,N_st_diag,sze_8)
+      
+      
+      ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
+      ! -------------------------------------------
+
+
+!      do l=1,N_st_diag
+!        do k=1,N_st_diag
+!          do iter2=1,iter-1
+!            h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
+!            h(k,iter,l,iter2) = h(k,iter2,l,iter)
+!          enddo
+!        enddo
+!        do k=1,l
+!          h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
+!          h(l,iter,k,iter) = h(k,iter,l,iter)
+!        enddo
+!      enddo
+
+      call dgemm('T','N', shift2, N_st_diag, sze,            &
+          1.d0, U, size(U,1), W(1,shift+1), size(W,1),                &
+          0.d0, h(1,shift+1), size(h,1))
+
+      call dgemm('T','N', shift2, N_st_diag, sze,            &
+          1.d0, U, size(U,1), S(1,shift+1), size(S,1),                &
+          0.d0, s_(1,shift+1), size(s_,1))
+
+      ! Diagonalize h
+      ! -------------
+      call lapack_diag(lambda,y,h,size(h,1),shift2)
+      
+      ! Compute S2 for each eigenvector
+      ! -------------------------------
+
+      call dgemm('N','N',shift2,shift2,shift2,                            &
+          1.d0, s_, size(s_,1), y, size(y,1), &
+          0.d0, s_tmp, size(s_tmp,1))
+
+      call dgemm('T','N',shift2,shift2,shift2,                            &
+          1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
+          0.d0, s_, size(s_,1))
+
+      do k=1,shift2
+        s2(k) = s_(k,k) + S_z2_Sz
+      enddo
+
+      if (s2_eig) then
+        logical :: state_ok(N_st_diag*davidson_sze_max)
+        do k=1,shift2
+          state_ok(k) = (dabs(s2(k)-expected_s2) < 0.3d0)
+        enddo
+        do k=1,shift2
+          if (.not. state_ok(k)) then
+            do l=k+1,shift2
+              if (state_ok(l)) then
+                call dswap(shift2, y(1,k), 1, y(1,l), 1)
+                call dswap(1, s2(k), 1, s2(l), 1)
+                call dswap(1, lambda(k), 1, lambda(l), 1)
+                state_ok(k) = .True.
+                state_ok(l) = .False.
+                exit
+              endif
+            enddo
+          endif
+        enddo
+      endif
+
+
+      ! Express eigenvectors of h in the determinant basis
+      ! --------------------------------------------------
+      
+!      do k=1,N_st_diag
+!        do i=1,sze
+!          U(i,shift2+k) = 0.d0
+!          W(i,shift2+k) = 0.d0
+!          S(i,shift2+k) = 0.d0
+!        enddo
+!        do l=1,N_st_diag*iter
+!          do i=1,sze
+!            U(i,shift2+k) = U(i,shift2+k) + U(i,l)*y(l,k)
+!            W(i,shift2+k) = W(i,shift2+k) + W(i,l)*y(l,k)
+!            S(i,shift2+k) = S(i,shift2+k) + S(i,l)*y(l,k)
+!          enddo
+!        enddo
+!      enddo
+!
+!
+      call dgemm('N','N', sze, N_st_diag, shift2,                    &
+          1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
+      call dgemm('N','N', sze, N_st_diag, shift2,                    &
+          1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
+      call dgemm('N','N', sze, N_st_diag, shift2,                    &
+          1.d0, S, size(S,1), y, size(y,1), 0.d0, S(1,shift2+1), size(S,1))
+
+      ! Compute residual vector
+      ! -----------------------
+      
+!      do k=1,N_st_diag
+!        print *,  s2(k)
+!        s2(k) = u_dot_v(U(1,shift2+k),  S(1,shift2+k), sze) + S_z2_Sz
+!        print *,  s2(k)
+!        print *,  ''
+!        pause
+!      enddo
+      do k=1,N_st_diag
+        do i=1,sze
+          R(i,k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
+            * (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz)
+        enddo
+        if (k <= N_st) then
+          residual_norm(k) = u_dot_u(R(1,k),sze)
+          to_print(1,k) = lambda(k) + nuclear_repulsion
+          to_print(2,k) = s2(k)
+          to_print(3,k) = residual_norm(k)
+          if (residual_norm(k) > 1.e9) then
+            stop 'Davidson failed'
+          endif
+        endif
+      enddo
+      
+      write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3))')  iter, to_print(:,1:N_st)
+      call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
+      if (converged) then
+        exit
+      endif
+      
+      ! Davidson step
+      ! -------------
+      
+      do k=1,N_st_diag
+        do i=1,sze
+          U(i,shift2+k) =  - R(i,k)/max(H_jj(i) - lambda(k),1.d-2) 
+        enddo
+      enddo
+      
+      ! Gram-Schmidt
+      ! ------------
+      
+      do k=1,N_st_diag
+
+!        do l=1,N_st_diag*iter
+!            c(1) = u_dot_v(U(1,shift2+k),U(1,l),sze)
+!            do i=1,sze
+!              U(i,k,iter+1) = U(i,shift2+k) - c(1) * U(i,l)
+!            enddo
+!        enddo
+!
+        call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1),  &
+              U(1,shift2+k),1,0.d0,c,1)
+        call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
+              c,1,1.d0,U(1,shift2+k),1)
+!
+!        do l=1,k-1
+!          c(1) = u_dot_v(U(1,shift2+k),U(1,shift2+l),sze)
+!          do i=1,sze
+!            U(i,k,iter+1) = U(i,shift2+k) - c(1) * U(i,shift2+l)
+!          enddo
+!        enddo
+!
+        call dgemv('T',sze,k-1,1.d0,U(1,shift2+1),size(U,1),   &
+            U(1,shift2+k),1,0.d0,c,1)
+        call dgemv('N',sze,k-1,-1.d0,U(1,shift2+1),size(U,1),        &
+            c,1,1.d0,U(1,shift2+k),1)
+
+        call normalize( U(1,shift2+k), sze )
+      enddo
+
+    enddo
+
+    if (.not.converged) then
+      iter = davidson_sze_max-1
+    endif
+    
+    ! Re-contract to u_in
+    ! -----------
+    
+    do k=1,N_st_diag
+      energies(k) = lambda(k)
+    enddo
+
+!    do k=1,N_st_diag
+!      do i=1,sze
+!        do l=1,iter*N_st_diag
+!            u_in(i,k) += U(i,l)*y(l,k)
+!          enddo
+!        enddo
+!      enddo
+!    enddo
+
+    call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0,      &
+        U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
+
+  enddo
+
+  write_buffer = '===== '
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================ =========== ==========='
+  enddo
+  write(iunit,'(A)') trim(write_buffer)
+  write(iunit,'(A)') ''
+  call write_time(iunit)
+
+  deallocate (                                                       &
+      kl_pairs,                                                      &
+      W, residual_norm,                                              &
+      U, overlap,                                                    &
+      R, c, S,                                                       &
+      h,                                                             &
+      y, s_, s_tmp,                                                  &
+      lambda                                                         &
+      )
+end
+
+
+subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
+  !
+  ! n : number of determinants
+  !
+  ! H_jj : array of <j|H|j>
+  !
+  ! S2_jj : array of <j|S^2|j>
+  END_DOC
+  integer, intent(in)            :: N_st,n,Nint, sze_8, istate_in
+  double precision, intent(out)  :: v_0(sze_8,N_st), s_0(sze_8,N_st)
+  double precision, intent(in)   :: u_0(sze_8,N_st)
+  double precision, intent(in)   :: H_jj(n), S2_jj(n)
+  integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
+  double precision               :: hij,s2
+  double precision, allocatable  :: vt(:,:), ut(:,:), st(:,:)
+  integer                        :: i,j,k,l, jj,ii
+  integer                        :: i0, j0
+
+  integer, allocatable           :: shortcut(:,:), sort_idx(:,:)
+  integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
+  integer(bit_kind)              :: sorted_i(Nint)
+
+  integer                        :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
+  integer                        :: N_st_8
+
+  integer, external              :: align_double
+  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
+
+  N_st_8 = align_double(N_st)
+
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  ASSERT (n>0)
+  PROVIDE ref_bitmask_energy
+
+  allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
+  allocate(ut(N_st_8,n))
+
+  v_0 = 0.d0
+  s_0 = 0.d0
+
+  do i=1,n
+    do istate=1,N_st
+      ut(istate,i) = u_0(i,istate)
+    enddo
+  enddo
+
+  call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
+  call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
+
+  !$OMP PARALLEL DEFAULT(NONE)                                       &
+      !$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
+      !$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8, &
+      !$OMP  N_det_ref, idx_ref, N_det_non_ref, idx_non_ref, delta_ij,istate_in)
+  allocate(vt(N_st_8,n),st(N_st_8,n))
+  Vt = 0.d0
+  St = 0.d0
+
+  !$OMP DO SCHEDULE(dynamic)
+  do sh=1,shortcut(0,1)
+    do sh2=sh,shortcut(0,1)
+      exa = 0
+      do ni=1,Nint
+        exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
+      end do
+      if(exa > 2) then
+        cycle
+      end if
+
+      do i=shortcut(sh,1),shortcut(sh+1,1)-1
+        org_i = sort_idx(i,1)
+        if(sh==sh2) then
+          endi = i-1
+        else
+          endi = shortcut(sh2+1,1)-1
+        end if
+        do ni=1,Nint
+          sorted_i(ni) = sorted(ni,i,1)
+        enddo
+
+        do j=shortcut(sh2,1),endi
+          org_j = sort_idx(j,1)
+          ext = exa
+          do ni=1,Nint
+            ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+          end do
+          if(ext <= 4) then
+            call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
+            call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
+            do istate=1,n_st
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
+              vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
+              st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
+              st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
+            enddo
+          endif
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO NOWAIT
+  !$OMP DO SCHEDULE(dynamic)
+  do sh=1,shortcut(0,2)
+    do i=shortcut(sh,2),shortcut(sh+1,2)-1
+      org_i = sort_idx(i,2)
+      do j=shortcut(sh,2),i-1
+        org_j = sort_idx(j,2)
+        ext = 0
+        do ni=1,Nint
+          ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
+        end do
+        if(ext == 4) then
+            call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
+            call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
+            do istate=1,n_st
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
+              vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
+              st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
+              st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
+            enddo
+        end if
+      end do
+    end do
+  enddo
+  !$OMP END DO NOWAIT
+
+! --------------------------
+! Begin Specific to dressing
+! --------------------------
+
+  !$OMP DO 
+  do ii=1,n_det_ref
+    i = idx_ref(ii)
+    do jj = 1, n_det_non_ref
+        j = idx_non_ref(jj)
+        do istate=1,N_st
+          vt (istate,i) = vt (istate,i) + delta_ij(istate_in,jj,ii)*ut(istate,j)
+          vt (istate,j) = vt (istate,j) + delta_ij(istate_in,jj,ii)*ut(istate,i)
+        enddo
+    enddo
+  enddo
+  !$OMP END DO
+
+! ------------------------
+! End Specific to dressing
+! ------------------------
+
+  !$OMP CRITICAL
+  do istate=1,N_st
+    do i=n,1,-1
+      v_0(i,istate) = v_0(i,istate) + vt(istate,i)
+      s_0(i,istate) = s_0(i,istate) + st(istate,i)
+    enddo
+  enddo
+  !$OMP END CRITICAL
+
+  deallocate(vt,st)
+  !$OMP END PARALLEL
+
+  do istate=1,N_st
+    do i=1,n
+      v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
+      s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
+    enddo
+  enddo
+  deallocate (shortcut, sort_idx, sorted, version, ut)
 end
 
diff --git a/plugins/MRCC_Utils/mrcc_dress.irp.f b/plugins/MRCC_Utils/mrcc_dress.irp.f
index 1c2e8b74..e6d0fb81 100644
--- a/plugins/MRCC_Utils/mrcc_dress.irp.f
+++ b/plugins/MRCC_Utils/mrcc_dress.irp.f
@@ -51,8 +51,7 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
   integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
   integer, allocatable           :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
   integer :: mobiles(2), smallerlist
-  
-  
+  logical, external :: is_generable
   
   leng = max(N_det_generators, N_det_non_ref)
   allocate(miniList(Nint, 2, leng), idx_minilist(leng), hij_cache(N_det_non_ref))
@@ -69,7 +68,7 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
   allocate(   microlist(Nint,2,N_minilist*4),               &
     idx_microlist(N_minilist*4))
   
-  if(key_mask(1,1) /= 0) then
+  if(key_mask(1,1) /= 0_8) then
     call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
     call find_triples_and_quadruples_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
   else
@@ -87,6 +86,7 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
   ! |alpha>
   
   if(N_tq > 0) then
+
     call create_minilist(key_mask, psi_non_ref, miniList, idx_minilist, N_det_non_ref, N_minilist, Nint)
     if(N_minilist == 0) return
     
@@ -117,8 +117,18 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
   
   
       
- 
   do i_alpha=1,N_tq
+!     ok = .false.
+!     do i=N_det_generators, 1, -1
+!       if(is_generable(psi_det_generators(1,1,i), tq(1,1,i_alpha), Nint)) then
+!         ok = .true.
+!         exit
+!       end if
+!     end do
+!     if(.not. ok) then
+!         cycle
+!     end if
+
     if(key_mask(1,1) /= 0) then
       call getMobiles(tq(1,1,i_alpha), key_mask, mobiles, Nint) 
       
@@ -138,37 +148,6 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
       do j=1,idx_alpha(0)
         idx_alpha(j) = idx_microlist_zero(idx_alpha(j))
       end do
-      
-      
-!       i = 1
-!       j = 2
-!       do j = 2, idx_alpha_tmp(0)
-!         if(idx_alpha_tmp(j) < idx_alpha_tmp(j-1)) exit
-!       end do
-!       
-!       m = j
-!       
-!       idx_alpha(0) = idx_alpha_tmp(0)
-!           
-!       do l = 1, idx_alpha(0)      
-!         if(j > idx_alpha_tmp(0)) then
-!           k = i
-!           i += 1
-!         else if(i >= m) then
-!           k = j
-!           j += 1
-!         else if(idx_alpha_tmp(i) < idx_alpha_tmp(j)) then
-!           k = i
-!           i += 1
-!         else
-!           k = j
-!           j += 1
-!         end if
-! !  k=l       
-!         idx_alpha(l) = idx_alpha_tmp(k)
-!         degree_alpha(l) = degree_alpha_tmp(k)
-!       end do
-!       
     else
       call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
       do j=1,idx_alpha(0)
@@ -177,12 +156,6 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
     end if
     
     
-!     call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
-!     do j=1,idx_alpha(0)
-!       idx_alpha(j) = idx_miniList(idx_alpha(j))
-!     end do
-    !print *, idx_alpha(:idx_alpha(0))
-    
     do l_sd=1,idx_alpha(0)
       k_sd = idx_alpha(l_sd)
       call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd))
@@ -285,33 +258,31 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
         enddo
       enddo
       call omp_set_lock( psi_ref_lock(i_I) )
+
+      
       do i_state=1,Nstates
         if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
           do l_sd=1,idx_alpha(0)
             k_sd = idx_alpha(l_sd)
-              delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
-              delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
+            delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
+            delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
           enddo
         else
-          delta_ii_(i_state,i_I)  = 0.d0
+          !delta_ii_(i_state,i_I)  = 0.d0
           do l_sd=1,idx_alpha(0)
             k_sd = idx_alpha(l_sd)
-              delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
+            delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
           enddo
         endif
       enddo
       call omp_unset_lock( psi_ref_lock(i_I) )
     enddo
   enddo
-  !deallocate (dIa_hla,hij_cache)
-  !deallocate(miniList, idx_miniList)
+  deallocate (dIa_hla,hij_cache)
+  deallocate(miniList, idx_miniList)
 end
 
 
-
-
-
-
 subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
 
  use bitmasks
@@ -360,7 +331,7 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
       endif
     enddo
     if (good) then
-      if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det)) then
+      if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint)) then
         N_tq += 1
         do k=1,N_int
           tq(k,1,N_tq) = det_buffer(k,1,i)
@@ -437,7 +408,7 @@ subroutine find_triples_and_quadruples_micro(i_generator,n_selected,det_buffer,N
       endif
     enddo
     if (good) then
-      if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det)) then
+      if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint)) then
         N_tq += 1
         do k=1,N_int
           tq(k,1,N_tq) = det_buffer(k,1,i)
diff --git a/plugins/MRCC_Utils/mrcc_general.irp.f b/plugins/MRCC_Utils/mrcc_general.irp.f
index 50343fdb..d356e4b9 100644
--- a/plugins/MRCC_Utils/mrcc_general.irp.f
+++ b/plugins/MRCC_Utils/mrcc_general.irp.f
@@ -1,60 +1,3 @@
-subroutine run_mrcc
-  implicit none
-  call set_generators_bitmasks_as_holes_and_particles
-  call mrcc_iterations
-end
-
-subroutine mrcc_iterations
-  implicit none
-  
-  integer :: i,j
-
-  double precision :: E_new, E_old, delta_e
-  integer :: iteration,i_oscillations
-  double precision :: E_past(4), lambda
-  E_new = 0.d0
-  delta_E = 1.d0
-  iteration = 0
-  j = 1
-  i_oscillations = 0
-  lambda = 1.d0
-  do while (delta_E > 1.d-7)
-    iteration += 1
-    print *,  '===========================' 
-    print *,  'MRCC Iteration', iteration
-    print *,  '===========================' 
-    print *,  ''
-    E_old = sum(ci_energy_dressed)
-    call write_double(6,ci_energy_dressed(1),"MRCC energy")
-    call diagonalize_ci_dressed(lambda)
-    E_new = sum(ci_energy_dressed)
-    delta_E = dabs(E_new - E_old)
-!    if (E_new > E_old) then
-!       lambda = lambda * 0.7d0
-!    else
-!       lambda = min(1.d0, lambda * 1.1d0)
-!    endif
-!    print *,  'energy lambda ', lambda
-    E_past(j) = E_new
-    j +=1
-    call save_wavefunction
-    if (iteration > 200) then
-      exit
-    endif
-    print*,'------------'
-    print*,'VECTOR'
-    do i = 1, N_det_ref
-     print*,''
-     print*,'psi_ref_coef(i,1) = ',psi_ref_coef(i,1)
-     print*,'delta_ii(i,1)     = ',delta_ii(i,1)
-    enddo
-    print*,'------------'
-  enddo
-  call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
-  call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
-  call save_wavefunction
-
-end
 
 subroutine set_generators_bitmasks_as_holes_and_particles
  implicit none
@@ -81,7 +24,4 @@ subroutine set_generators_bitmasks_as_holes_and_particles
   enddo
  enddo
  touch generators_bitmask
-
-
-
 end
diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f
index 4ac48602..14885153 100644
--- a/plugins/MRCC_Utils/mrcc_utils.irp.f
+++ b/plugins/MRCC_Utils/mrcc_utils.irp.f
@@ -1,5 +1,13 @@
- BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
+use bitmasks
+
+ BEGIN_PROVIDER [ integer, mrmode ]
+  mrmode = 0
+END_PROVIDER
+ 
+ 
+ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states, N_det_non_ref) ]
 &BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ]
+&BEGIN_PROVIDER [ integer, lambda_mrcc_kept, (0:psi_det_size) ]
   implicit none
   BEGIN_DOC
   ! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
@@ -8,48 +16,53 @@
   double precision               :: ihpsi_current(N_states)
   integer                        :: i_pert_count
   double precision               :: hii, lambda_pert
-  integer                        :: N_lambda_mrcc_pt2
-
+  integer                        :: N_lambda_mrcc_pt2, N_lambda_mrcc_pt3
+  
   i_pert_count = 0
   lambda_mrcc = 0.d0
   N_lambda_mrcc_pt2 = 0
+  N_lambda_mrcc_pt3 = 0
   lambda_mrcc_pt2(0) = 0
+  lambda_mrcc_kept(0) = 0
 
-    do i=1,N_det_non_ref
-      call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
-          size(psi_ref_coef,1), N_states,ihpsi_current)
-      call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
-      do k=1,N_states
-        if (ihpsi_current(k) == 0.d0) then
-          ihpsi_current(k) = 1.d-32
+  do i=1,N_det_non_ref
+    call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
+        size(psi_ref_coef,1), N_states,ihpsi_current)
+    call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
+    do k=1,N_states
+      if (ihpsi_current(k) == 0.d0) then
+        ihpsi_current(k) = 1.d-32
+      endif
+      lambda_mrcc(k,i) = min(-1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) )
+      lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
+      if (lambda_pert / lambda_mrcc(k,i)  < 0.5d0) then
+        ! Ignore lamdba
+        i_pert_count += 1
+        lambda_mrcc(k,i) = 0.d0
+        if (lambda_mrcc_pt2(N_lambda_mrcc_pt2) /= i) then
+          N_lambda_mrcc_pt2 += 1
+          lambda_mrcc_pt2(N_lambda_mrcc_pt2) = i
         endif
-        lambda_mrcc(k,i) = min(0.d0,psi_non_ref_coef(i,k)/ihpsi_current(k) )
-        lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
-        if (lambda_pert / lambda_mrcc(k,i)  < 0.5d0) then
-          i_pert_count += 1
-          lambda_mrcc(k,i) = 0.d0
-          if (lambda_mrcc_pt2(N_lambda_mrcc_pt2) /= i) then
-            N_lambda_mrcc_pt2 += 1
-            lambda_mrcc_pt2(N_lambda_mrcc_pt2) = i
-          endif
+      else
+        ! Keep lamdba
+        if (lambda_mrcc_kept(N_lambda_mrcc_pt3) /= i) then
+          N_lambda_mrcc_pt3 += 1
+          lambda_mrcc_kept(N_lambda_mrcc_pt3) = i
         endif
-      enddo
+      endif
     enddo
-    lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
-  
+  enddo
+  lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
+  lambda_mrcc_kept(0) = N_lambda_mrcc_pt3
   print*,'N_det_non_ref = ',N_det_non_ref
-  print*,'Number of ignored determinants = ',i_pert_count  
   print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
   print*,'lambda max = ',maxval(dabs(lambda_mrcc))
+  print*,'Number of ignored determinants = ',i_pert_count  
 
 END_PROVIDER
 
 
 
-
-
-
-
 BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
  implicit none
  BEGIN_DOC
@@ -74,7 +87,9 @@ END_PROVIDER
  delta_ij = 0.d0
  delta_ii = 0.d0
  call H_apply_mrcc(delta_ij,delta_ii,N_states,N_det_non_ref,N_det_ref)
+
 END_PROVIDER
+             
 
 BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
  implicit none
@@ -106,11 +121,26 @@ END_PROVIDER
 &BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
    implicit none
    BEGIN_DOC
-   ! Eigenvectors/values of the CI matrix
+   ! Eigenvectors/values of the dressed CI matrix
    END_DOC
-   integer                        :: i,j
+   double precision               :: ovrlp,u_dot_v
+   integer                        :: i_good_state
+   integer, allocatable           :: index_good_state_array(:)
+   logical, allocatable           :: good_state_array(:)
+   double precision, allocatable  :: s2_values_tmp(:)
+   integer                        :: i_other_state
+   double precision, allocatable  :: eigenvectors(:,:), eigenvalues(:)
+   integer                        :: i_state
+   double precision               :: e_0
+   integer                        :: i,j,k
+   double precision, allocatable  :: s2_eigvalues(:)
+   double precision, allocatable  :: e_array(:)
+   integer, allocatable           :: iorder(:)
+
+   integer :: mrcc_state 
    
-   do j=1,N_states_diag
+   mrcc_state = N_states
+   do j=1,min(N_states,N_det)
      do i=1,N_det
        CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
      enddo
@@ -118,54 +148,100 @@ END_PROVIDER
    
    if (diag_algorithm == "Davidson") then
      
-     integer                        :: istate
-     istate = 1
-     call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
-         size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,istate)
+!     call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
+!          size(CI_eigenvectors_dressed,1),N_det,N_states,N_states_diag,N_int,output_determinants,mrcc_state)
+
+     call davidson_diag_mrcc_HS2(psi_det,CI_eigenvectors_dressed,&
+          size(CI_eigenvectors_dressed,1), &
+          CI_electronic_energy_dressed,N_det,N_states,N_states_diag,N_int, &
+          output_determinants,mrcc_state)
+
+     call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
+         N_states_diag,size(CI_eigenvectors_dressed,1))
+
      
    else if (diag_algorithm == "Lapack") then
      
-     double precision, allocatable  :: eigenvectors(:,:), eigenvalues(:)
      allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
      allocate (eigenvalues(N_det))
      call lapack_diag(eigenvalues,eigenvectors,                      &
          H_matrix_dressed,size(H_matrix_dressed,1),N_det)
      CI_electronic_energy_dressed(:) = 0.d0
-     do i=1,N_det
-       CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
-     enddo
-     integer                        :: i_state
-     double precision               :: s2
-     i_state = 0
      if (s2_eig) then
+       i_state = 0
+       allocate (s2_eigvalues(N_det))
+       allocate(index_good_state_array(N_det),good_state_array(N_det))
+       good_state_array = .False.
+       call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
+         N_det,size(eigenvectors,1))
        do j=1,N_det
-         call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
-         if(dabs(s2-expected_s2).le.0.3d0)then
+         ! Select at least n_states states with S^2 values closed to "expected_s2"
+         if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
            i_state += 1
-           do i=1,N_det
-             CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
-           enddo
-           CI_electronic_energy_dressed(i_state) = eigenvalues(j)
-           CI_eigenvectors_s2_dressed(i_state) = s2
+           index_good_state_array(i_state) = j
+           good_state_array(j) = .True.
          endif
-         if (i_state.ge.N_states_diag) then
+         if (i_state==N_states) then
            exit
          endif
        enddo
-     else
-       do j=1,N_states_diag
-         call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
-         i_state += 1
-         do i=1,N_det
-           CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
+       if (i_state /= 0) then
+         ! Fill the first "i_state" states that have a correct S^2 value
+         do j = 1, i_state
+           do i=1,N_det
+             CI_eigenvectors_dressed(i,j) = eigenvectors(i,index_good_state_array(j))
+           enddo
+           CI_electronic_energy_dressed(j) = eigenvalues(index_good_state_array(j))
+           CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j))
          enddo
-         CI_electronic_energy_dressed(i_state) = eigenvalues(j)
-         CI_eigenvectors_s2_dressed(i_state) = s2
+         i_other_state = 0
+         do j = 1, N_det
+           if(good_state_array(j))cycle
+           i_other_state +=1
+           if(i_state+i_other_state.gt.n_states_diag)then
+             exit
+           endif
+           do i=1,N_det
+             CI_eigenvectors_dressed(i,i_state+i_other_state) = eigenvectors(i,j)
+           enddo
+           CI_electronic_energy_dressed(i_state+i_other_state) = eigenvalues(j)
+           CI_eigenvectors_s2_dressed(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
+         enddo
+         
+       else
+         print*,''
+         print*,'!!!!!!!!   WARNING  !!!!!!!!!'
+         print*,'  Within the ',N_det,'determinants selected'
+         print*,'  and the ',N_states_diag,'states requested'
+         print*,'  We did not find any state with S^2 values close to ',expected_s2
+         print*,'  We will then set the first N_states eigenvectors of the H matrix'
+         print*,'  as the CI_eigenvectors_dressed'
+         print*,'  You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
+         print*,''
+         do j=1,min(N_states_diag,N_det)
+           do i=1,N_det
+             CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
+           enddo
+           CI_electronic_energy_dressed(j) = eigenvalues(j)
+           CI_eigenvectors_s2_dressed(j) = s2_eigvalues(j)
+         enddo
+       endif
+       deallocate(index_good_state_array,good_state_array)
+       deallocate(s2_eigvalues)
+     else
+       call u_0_S2_u_0(CI_eigenvectors_s2_dressed,eigenvectors,N_det,psi_det,N_int,&
+          min(N_det,N_states_diag),size(eigenvectors,1))
+       ! Select the "N_states_diag" states of lowest energy
+       do j=1,min(N_det,N_states_diag)
+         do i=1,N_det
+           CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
+         enddo
+         CI_electronic_energy_dressed(j) = eigenvalues(j)
        enddo
      endif
      deallocate(eigenvectors,eigenvalues)
    endif
-   
+
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
@@ -177,8 +253,11 @@ BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
   integer                        :: j
   character*(8)                  :: st
   call write_time(output_determinants)
-  do j=1,N_states_diag
+  do j=1,min(N_det,N_states)
+    write(st,'(I4)') j
     CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
+    call write_double(output_determinants,CI_energy_dressed(j),'Energy of state '//trim(st))
+    call write_double(output_determinants,CI_eigenvectors_s2_dressed(j),'S^2 of state '//trim(st))
   enddo
 
 END_PROVIDER
@@ -191,7 +270,7 @@ subroutine diagonalize_CI_dressed(lambda)
   END_DOC
   double precision, intent(in) :: lambda
   integer :: i,j
-  do j=1,N_states_diag
+  do j=1,N_states
     do i=1,N_det
       psi_coef(i,j) = lambda * CI_eigenvectors_dressed(i,j) + (1.d0 - lambda) * psi_coef(i,j) 
     enddo
@@ -201,3 +280,967 @@ subroutine diagonalize_CI_dressed(lambda)
 
 end
 
+
+logical function is_generable(det1, det2, Nint)
+  use bitmasks
+  implicit none
+  integer, intent(in) :: Nint
+  integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2)
+  integer :: degree, f, exc(0:2, 2, 2), t
+  integer*2 :: h1, h2, p1, p2, s1, s2
+  integer, external :: searchExc
+  logical, external :: excEq
+  double precision :: phase
+  integer*2 :: tmp_array(4)
+  
+  is_generable = .false.
+  call get_excitation(det1, det2, exc, degree, phase, Nint)
+  if(degree == -1) return
+  if(degree == 0) then
+    is_generable = .true.
+    return
+  end if
+  if(degree > 2) stop "?22??"
+  
+  call decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2)
+  
+  if(degree == 1) then
+    h2 = h1
+    p2 = p1
+    s2 = s1
+    h1 = 0
+    p1 = 0
+    s1 = 0
+  end if
+  
+  if(h1 + (s1-1)*mo_tot_num < h2 + (s2-1)*mo_tot_num) then
+    tmp_array = (/s1, h1, s2, h2/)
+  else
+    tmp_array = (/s2, h2, s1, h1/)
+  end if
+  f = searchExc(hh_exists(1,1), tmp_array,  hh_shortcut(0))
+
+  if(p1 + (s1-1)*mo_tot_num < p2 + (s2-1)*mo_tot_num) then
+    tmp_array = (/s1, p1, s2, p2/)
+  else
+    tmp_array = (/s2, p2, s1, p1/)
+  end if
+  if (f /= -1) then
+    f = searchExc(pp_exists(1,hh_shortcut(f)), tmp_array, hh_shortcut(f+1)-hh_shortcut(f))
+  endif
+
+  is_generable = (f /= -1) 
+end function
+
+
+
+integer function searchDet(dets, det, n, Nint)
+  implicit none
+  use bitmasks
+  
+  integer(bit_kind),intent(in) :: dets(Nint,2,n), det(Nint,2)
+  integer, intent(in) :: nint, n
+  integer :: l, h, c
+  integer, external :: detCmp
+  logical, external :: detEq
+
+  l = 1
+  h = n
+  do while(.true.)
+    searchDet = (l+h)/2
+    c = detCmp(dets(1,1,searchDet), det(1,1), Nint)
+    if(c == 0) then
+      return
+    else if(c == 1) then
+      h = searchDet-1
+    else
+      l = searchDet+1
+    end if
+    if(l > h) then
+      searchDet = -1
+      return
+    end if
+    
+  end do
+end function
+
+
+integer function unsortedSearchDet(dets, det, n, Nint)
+  implicit none
+  use bitmasks
+  
+  integer(bit_kind),intent(in) :: dets(Nint,2,n), det(Nint,2)
+  integer, intent(in) :: nint, n
+  integer :: l, h, c
+  integer, external :: detCmp
+  logical, external :: detEq
+
+  do l=1, n
+    if(detEq(det, dets(1,1,l), N_int)) then
+      unsortedSearchDet = l
+      return
+    end if
+  end do
+  unsortedSearchDet = -1
+end function
+
+
+integer function searchExc(excs, exc, n)
+  implicit none
+  use bitmasks
+  
+  integer, intent(in) :: n
+  integer*2,intent(in) :: excs(4,n), exc(4)
+  integer :: l, h, c
+  integer, external :: excCmp
+  logical, external :: excEq
+
+  l = 1
+  h = n
+  do
+    searchExc = (l+h)/2
+    c = excCmp(excs(1,searchExc), exc(1))
+    if(c == 0) return
+    if(c == 1) then
+      h = searchExc-1
+    else
+      l = searchExc+1
+    end if
+    if(l > h) then
+      searchExc = -1
+      return
+    end if
+  end do
+end function
+
+
+subroutine sort_det(key, idx, N_key, Nint)
+  implicit none
+  
+
+  integer, intent(in)                   :: Nint, N_key
+  integer(8),intent(inout)       :: key(Nint,2,N_key)
+  integer,intent(inout)                   :: idx(N_key)
+  integer(8)                     :: tmp(Nint, 2)
+  integer                               :: tmpidx,i,ni
+  
+  do i=1,N_key
+    idx(i) = i
+  end do
+  
+  do i=N_key/2,1,-1
+    call tamiser(key, idx, i, N_key, Nint, N_key)
+  end do
+  
+  do i=N_key,2,-1
+    do ni=1,Nint
+      tmp(ni,1) = key(ni,1,i)
+      tmp(ni,2) = key(ni,2,i)
+      key(ni,1,i) = key(ni,1,1)
+      key(ni,2,i) = key(ni,2,1)
+      key(ni,1,1) = tmp(ni,1)
+      key(ni,2,1) = tmp(ni,2)
+    enddo
+
+    tmpidx = idx(i)
+    idx(i) = idx(1)
+    idx(1) = tmpidx
+    call tamiser(key, idx, 1, i-1, Nint, N_key)
+  end do
+end subroutine 
+
+
+subroutine sort_exc(key, N_key)
+  implicit none
+  
+
+  integer, intent(in)                   :: N_key
+  integer*2,intent(inout)       :: key(4,N_key)
+  integer*2                     :: tmp(4)
+  integer                               :: i,ni
+  
+  
+  do i=N_key/2,1,-1
+    call tamise_exc(key, i, N_key, N_key)
+  end do
+  
+  do i=N_key,2,-1
+    do ni=1,4
+      tmp(ni) = key(ni,i)
+      key(ni,i) = key(ni,1)
+      key(ni,1) = tmp(ni)
+    enddo
+
+    call tamise_exc(key, 1, i-1, N_key)
+  end do
+end subroutine 
+
+
+logical function exc_inf(exc1, exc2)
+  implicit none
+  integer*2,intent(in) :: exc1(4), exc2(4)
+  integer :: i
+  exc_inf = .false.
+  do i=1,4
+    if(exc1(i) < exc2(i)) then
+      exc_inf = .true.
+      return
+    else if(exc1(i) > exc2(i)) then
+      return
+    end if
+  end do
+end function
+
+
+subroutine tamise_exc(key, no, n, N_key)
+  use bitmasks
+  implicit none
+  
+  BEGIN_DOC
+! Uncodumented : TODO
+  END_DOC
+  integer,intent(in)            :: no, n, N_key
+  integer*2,intent(inout)       :: key(4, N_key)
+  integer                       :: k,j
+  integer*2                     :: tmp(4)
+  logical                       :: exc_inf
+  integer                       :: ni
+  
+  k = no
+  j = 2*k
+  do while(j <= n)
+    if(j < n) then
+      if (exc_inf(key(1,j), key(1,j+1))) then
+        j = j+1
+      endif
+    endif
+    if(exc_inf(key(1,k), key(1,j))) then
+      do ni=1,4
+        tmp(ni)   = key(ni,k)
+        key(ni,k) = key(ni,j)
+        key(ni,j) = tmp(ni)
+      enddo
+      k = j
+      j = k+k
+    else
+      return
+    endif
+  enddo
+end subroutine
+
+
+subroutine dec_exc(exc, h1, h2, p1, p2)
+  implicit none
+  integer :: exc(0:2,2,2), s1, s2, degree
+  integer*2, intent(out) :: h1, h2, p1, p2
+  
+  degree = exc(0,1,1) + exc(0,1,2)
+  
+  h1 = 0
+  h2 = 0
+  p1 = 0
+  p2 = 0
+    
+  if(degree == 0) return
+  
+  call decode_exc_int2(exc, degree, h1, p1, h2, p2, s1, s2)
+  
+  h1 += mo_tot_num * (s1-1)
+  p1 += mo_tot_num * (s1-1)
+  
+  if(degree == 2) then
+    h2 += mo_tot_num * (s2-1)
+    p2 += mo_tot_num * (s2-1)
+    if(h1 > h2) then
+      s1 = h1
+      h1 = h2
+      h2 = s1
+    end if
+    if(p1 > p2) then
+      s1 = p1
+      p1 = p2
+      p2 = s1
+    end if
+  else
+    h2 = h1
+    p2 = p1
+    p1 = 0
+    h1 = 0
+  end if
+end subroutine
+
+
+ BEGIN_PROVIDER [ integer, N_hh_exists ]
+&BEGIN_PROVIDER [ integer, N_pp_exists ]
+&BEGIN_PROVIDER [ integer, N_ex_exists ]
+  implicit none
+  integer :: exc(0:2, 2, 2), degree, n, on, s, l, i
+  integer*2 :: h1, h2, p1, p2
+  double precision :: phase
+  logical,allocatable :: hh(:,:) , pp(:,:)
+  
+  allocate(hh(0:mo_tot_num*2, 0:mo_tot_num*2))
+  allocate(pp(0:mo_tot_num*2, 0:mo_tot_num*2))
+  hh = .false.
+  pp = .false.
+  N_hh_exists = 0
+  N_pp_exists = 0
+  N_ex_exists = 0
+
+  n = 0
+  !TODO Openmp
+  do i=1, N_det_ref
+    do l=1, N_det_non_ref
+      call get_excitation(psi_ref(1,1,i), psi_non_ref(1,1,l), exc, degree, phase, N_int)
+      if(degree == -1) cycle
+      call dec_exc(exc, h1, h2, p1, p2)
+      N_ex_exists += 1
+      if(.not. hh(h1,h2)) N_hh_exists = N_hh_exists + 1
+      if(.not. pp(p1,p2)) N_pp_exists = N_pp_exists + 1
+      hh(h1,h2) = .true.
+      pp(p1,p2) = .true.
+    end do
+  end do
+  N_pp_exists = min(N_ex_exists, N_pp_exists * N_hh_exists)
+END_PROVIDER
+
+
+
+ BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_sorted, (N_int, 2, N_det_non_ref) ]
+&BEGIN_PROVIDER [ integer, psi_non_ref_sorted_idx, (N_det_non_ref) ]
+  implicit none
+  psi_non_ref_sorted = psi_non_ref
+  call sort_det(psi_non_ref_sorted, psi_non_ref_sorted_idx, N_det_non_ref, N_int)
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [ double precision, dIj_unique, (hh_shortcut(hh_shortcut(0)+1)-1, N_states) ]
+&BEGIN_PROVIDER [ double precision, rho_mrcc, (N_det_non_ref, N_states) ]
+  implicit none
+  logical                        :: ok
+  integer                        :: i, j, k, s, II, pp, ppp, hh, ind, wk, nex, a_col, at_row
+  integer, external              :: searchDet, unsortedSearchDet
+  integer(bit_kind)              :: myDet(N_int, 2), myMask(N_int, 2)
+  integer                        :: N, INFO, AtA_size, r1, r2
+  double precision , allocatable :: AtB(:), AtA_val(:), A_val(:,:), x(:), x_new(:), A_val_mwen(:)
+  double precision               :: t, norm, cx, res
+  integer, allocatable           :: A_ind(:,:), lref(:), AtA_ind(:), A_ind_mwen(:), col_shortcut(:), N_col(:)
+  double precision               :: phase
+  
+  
+  integer, allocatable :: pathTo(:), active_hh_idx(:), active_pp_idx(:)
+  logical, allocatable :: active(:)
+  double precision, allocatable :: rho_mrcc_init(:,:)
+  integer :: nactive
+  
+  nex = hh_shortcut(hh_shortcut(0)+1)-1
+  print *, "TI", nex, N_det_non_ref
+  
+  allocate(pathTo(N_det_non_ref), active(nex))
+  allocate(active_pp_idx(nex), active_hh_idx(nex))
+  allocate(rho_mrcc_init(N_det_non_ref, N_states))
+  
+  pathTo = 0
+  active = .false.
+  nactive = 0
+  
+  
+  do hh = 1, hh_shortcut(0)
+    do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
+      do II = 1, N_det_ref
+        call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
+        if(.not. ok) cycle
+        call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
+        if(.not. ok) cycle
+        ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
+        if(ind == -1) cycle
+        ind = psi_non_ref_sorted_idx(ind)
+        if(pathTo(ind) == 0) then
+          pathTo(ind) = pp
+        else
+          active(pp) = .true.
+          active(pathTo(ind)) = .true.
+        end if
+      end do
+    end do
+  end do
+  
+   do hh = 1, hh_shortcut(0)
+    do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
+      if(active(pp)) then
+        nactive = nactive + 1
+        active_hh_idx(nactive) = hh
+        active_pp_idx(nactive) = pp
+      end if
+    end do
+   end do
+  
+  print *, nactive, "inact/", size(active)
+  
+  allocate(A_ind(0:N_det_ref+1, nactive), A_val(N_det_ref+1, nactive))
+  allocate(AtA_ind(N_det_ref * nactive), AtA_val(N_det_ref * nactive)) 
+  allocate(x(nex), AtB(nex))
+  allocate(N_col(nactive), col_shortcut(nactive))
+  allocate(x_new(nex))
+        
+
+  
+  do s = 1, N_states
+    
+    A_val = 0d0
+    A_ind = 0
+    AtA_ind = 0
+    AtB = 0d0
+    AtA_val = 0d0
+    x = 0d0
+    N_col = 0
+    col_shortcut = 0
+    
+    !$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int, A_val, A_ind)&
+        !$OMP shared(s, hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, psi_non_ref_sorted_idx, psi_ref, N_det_ref)&
+        !$OMP shared(active, active_hh_idx, active_pp_idx, nactive)&
+        !$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh)
+     allocate(lref(N_det_non_ref))
+    !$OMP DO schedule(static,10) 
+      do ppp=1,nactive
+        pp = active_pp_idx(ppp)
+        hh = active_hh_idx(ppp)
+        lref = 0
+        do II = 1, N_det_ref
+          call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
+          if(.not. ok) cycle
+          call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
+          if(.not. ok) cycle
+          ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
+          if(ind /= -1) then
+            call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
+            if (phase  > 0.d0) then
+              lref(psi_non_ref_sorted_idx(ind)) =  II
+            else
+              lref(psi_non_ref_sorted_idx(ind)) = -II
+            endif
+          end if
+        end do
+        wk = 0
+        do i=1, N_det_non_ref
+          if(lref(i) > 0) then
+            wk += 1
+            A_val(wk, ppp) = psi_ref_coef(lref(i), s)
+            A_ind(wk, ppp) = i
+          else if(lref(i) < 0) then
+            wk += 1
+            A_val(wk, ppp) = -psi_ref_coef(-lref(i), s)
+            A_ind(wk, ppp) = i
+          end if
+        end do
+        A_ind(0,ppp) = wk
+      end do
+    !$OMP END DO
+    deallocate(lref)
+    !$OMP END PARALLEL   
+
+
+    print *,  'Done building A_val, A_ind'
+    
+    AtA_size = 0
+    col_shortcut = 0
+    N_col = 0
+    integer :: a_coll, at_roww
+    
+    
+    !$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref)&
+        !$OMP private(at_row, a_col, t, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
+        !$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s, nactive, active_pp_idx)
+    allocate(A_val_mwen(nex), A_ind_mwen(nex))
+     
+    !$OMP DO schedule(dynamic, 100)
+    do at_roww = 1, nactive ! nex
+      at_row = active_pp_idx(at_roww)
+      wk = 0
+      if(mod(at_roww, 100) == 0) print *, "AtA", at_row, "/", nex
+      do i=1,A_ind(0,at_roww)
+        j = active_pp_idx(i)
+        AtB(at_row) = AtB(at_row) + psi_non_ref_coef(A_ind(i, at_roww), s) * A_val(i, at_roww)
+      end do
+
+      do a_coll = 1, nactive 
+        a_col = active_pp_idx(a_coll)
+        t = 0d0
+        r1 = 1
+        r2 = 1
+        do while ((A_ind(r1, at_roww) /= 0).and.(A_ind(r2, a_coll) /= 0))
+          if(A_ind(r1, at_roww) > A_ind(r2, a_coll)) then
+            r2 = r2+1
+          else if(A_ind(r1, at_roww) < A_ind(r2, a_coll)) then
+            r1 = r1+1
+          else
+            t = t - A_val(r1, at_roww) * A_val(r2, a_coll)
+            r1 = r1+1
+            r2 = r2+1
+          end if
+        end do
+        
+        if(a_col == at_row) then
+          t = t + 1.d0
+        end if
+        if(t /= 0.d0) then
+          wk += 1
+          A_ind_mwen(wk) = a_col
+          A_val_mwen(wk) = t
+        end if
+      end do
+      
+      if(wk /= 0) then
+        !$OMP CRITICAL
+        col_shortcut(at_roww) = AtA_size+1
+        N_col(at_roww) = wk
+        if (AtA_size+wk > size(AtA_ind,1)) then
+           print *, AtA_size+wk , size(AtA_ind,1)
+           stop 'too small'
+        endif
+        do i=1,wk
+         AtA_ind(AtA_size+i) = A_ind_mwen(i)
+         AtA_val(AtA_size+i) = A_val_mwen(i)
+        enddo
+        AtA_size += wk
+        !$OMP END CRITICAL
+      end if
+    end do
+    !$OMP END DO NOWAIT
+    deallocate (A_ind_mwen, A_val_mwen)
+    !$OMP END PARALLEL
+    
+    print *, "ATA SIZE", ata_size
+    x = 0d0
+    
+    
+    do a_coll = 1, nactive
+      a_col = active_pp_idx(a_coll)
+      X(a_col) = AtB(a_col)
+    end do
+    
+    rho_mrcc_init = 0d0
+    
+    allocate(lref(N_det_ref))
+    !$OMP PARALLEL DO default(shared) schedule(static, 1) &
+        !$OMP private(lref, hh, pp, II, myMask, myDet, ok, ind, phase)
+    do hh = 1, hh_shortcut(0)
+     do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
+      if(active(pp)) cycle
+      lref = 0
+      do II=1,N_det_ref
+        call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
+        if(.not. ok) cycle
+        call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
+        if(.not. ok) cycle
+        ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
+        if(ind == -1) cycle
+        ind = psi_non_ref_sorted_idx(ind)
+        call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
+        X(pp) += psi_ref_coef(II,s)**2
+        AtB(pp) += psi_non_ref_coef(ind, s) * psi_ref_coef(II, s) * phase
+        lref(II) = ind
+        if(phase < 0d0) lref(II) = -ind
+      end do
+      X(pp) =  AtB(pp) / X(pp)
+      do II=1,N_det_ref
+        if(lref(II) > 0) then
+          rho_mrcc_init(lref(II),s) = psi_ref_coef(II,s) * X(pp)
+        else if(lref(II) < 0) then
+          rho_mrcc_init(-lref(II),s) = -psi_ref_coef(II,s) * X(pp)
+        end if
+      end do
+     end do
+    end do
+    !$OMP END PARALLEL DO
+    
+    x_new = x
+     
+    double precision :: factor, resold
+    factor = 1.d0
+    resold = huge(1.d0)
+    do k=0,100000
+      !$OMP PARALLEL default(shared) private(cx, i, j, a_col, a_coll)
+      
+      !$OMP DO
+      do i=1,N_det_non_ref
+        rho_mrcc(i,s) = rho_mrcc_init(i,s) ! 0d0
+      enddo
+      !$OMP END DO
+      
+      !$OMP DO
+      do a_coll = 1, nactive !: nex
+        a_col = active_pp_idx(a_coll)
+        cx = 0d0
+        do i=col_shortcut(a_coll), col_shortcut(a_coll) + N_col(a_coll) - 1
+          cx = cx + x(AtA_ind(i)) * AtA_val(i)
+        end do
+        x_new(a_col) = AtB(a_col) + cx * factor
+      end do
+      !$OMP END DO
+      
+      !$OMP END PARALLEL
+      
+      res = 0.d0
+     
+      
+      if (res < resold) then
+         do a_coll=1,nactive ! nex
+          a_col = active_pp_idx(a_coll)
+          do j=1,N_det_non_ref
+            i = A_ind(j,a_coll)
+            if (i==0) exit
+            rho_mrcc(i,s) = rho_mrcc(i,s) + A_val(j,a_coll) * X_new(a_col)
+          enddo
+          res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col))
+          X(a_col) = X_new(a_col)
+         end do
+         factor = 1.d0
+      else
+        factor = -factor * 0.5d0
+      endif
+      resold = res
+
+      if(mod(k, 5) == 0) then
+        print *, "res ", k, res
+      end if
+      
+      if(res < 1d-12) exit
+    end do
+    
+    
+    
+    norm = 0.d0
+     do i=1,N_det_non_ref
+       norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
+     enddo
+     ! Norm now contains the norm of A.X
+
+     do i=1,N_det_ref
+       norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
+     enddo
+     ! Norm now contains the norm of Psi + A.X
+     
+     print *, k, "res : ", res, "norm : ", sqrt(norm)
+     
+     !dIj_unique(:size(X), s) = X(:)
+     
+     norm = 0.d0
+     double precision :: f
+     do i=1,N_det_non_ref
+       if (rho_mrcc(i,s) == 0.d0) then
+         rho_mrcc(i,s) = 1.d-32
+       endif
+
+       ! f is such that f.\tilde{c_i} = c_i
+       f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
+
+       ! Avoid numerical instabilities
+       f = min(f,2.d0)
+       f = max(f,-2.d0)
+
+       norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
+       rho_mrcc(i,s) = f
+     enddo
+     ! norm now contains the norm of |T.Psi_0>
+     ! rho_mrcc now contains the f factors
+
+     f = 1.d0/norm
+     ! f now contains 1/ <T.Psi_0|T.Psi_0>
+
+     norm = 1.d0
+     do i=1,N_det_ref
+       norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
+     enddo
+     ! norm now contains <Psi_SD|Psi_SD>
+     f = dsqrt(f*norm)
+     ! f normalises T.Psi_0 such that (1+T)|Psi> is normalized
+
+     norm = norm*f
+     print *,  'norm of |T Psi_0> = ', dsqrt(norm)
+
+     do i=1,N_det_ref
+       norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
+     enddo
+
+     do i=1,N_det_non_ref
+       rho_mrcc(i,s) = rho_mrcc(i,s) * f
+     enddo
+     ! rho_mrcc now contains the product of the scaling factors and the
+     ! normalization constant
+    
+     dIj_unique(:size(X), s) = X(:)
+  end do
+END_PROVIDER
+
+
+
+
+BEGIN_PROVIDER [ double precision, dij, (N_det_ref, N_det_non_ref, N_states) ]
+  integer :: s,i,j
+  double precision, external :: get_dij_index
+  print *, "computing amplitudes..."
+  !$OMP PARALLEL DEFAULT(shared) PRIVATE(s,i,j)
+  do s=1, N_states
+    !$OMP DO
+    do i=1, N_det_non_ref
+      do j=1, N_det_ref
+        dij(j, i, s) = get_dij_index(j, i, s, N_int)
+      end do
+    end do
+    !$OMP END DO 
+  end do
+  !$OMP END PARALLEL
+  print *, "done computing amplitudes"
+END_PROVIDER
+
+
+
+
+double precision function get_dij_index(II, i, s, Nint)
+  integer, intent(in) :: II, i, s, Nint
+  double precision, external :: get_dij
+  double precision :: HIi, phase
+
+  if(lambda_type == 0) then
+    call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
+    get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
+    get_dij_index = get_dij_index * rho_mrcc(i,s) 
+  else
+    call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
+    get_dij_index = HIi * lambda_mrcc(s, i)
+  end if
+end function
+
+
+double precision function get_dij(det1, det2, s, Nint)
+  use bitmasks
+  implicit none
+  integer, intent(in) :: s, Nint
+  integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2)
+  integer :: degree, f, exc(0:2, 2, 2), t
+  integer*2 :: h1, h2, p1, p2, s1, s2
+  integer, external :: searchExc
+  logical, external :: excEq
+  double precision :: phase
+  integer*2 :: tmp_array(4)
+  
+  get_dij = 0d0
+  call get_excitation(det1, det2, exc, degree, phase, Nint)
+  if(degree == -1) return
+  if(degree == 0) then
+    stop "get_dij"
+  end if
+  
+  call decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2)
+  
+  if(degree == 1) then
+    h2 = h1
+    p2 = p1
+    s2 = s1
+    h1 = 0
+    p1 = 0
+    s1 = 0
+  end if
+  
+  if(h1 + (s1-1)*mo_tot_num < h2 + (s2-1)*mo_tot_num) then
+    tmp_array = (/s1, h1, s2, h2/)
+  else
+    tmp_array = (/s2, h2, s1, h1/)
+  end if
+  f = searchExc(hh_exists(1,1), tmp_array,  hh_shortcut(0))
+
+  if(f == -1) return
+  
+  if(p1 + (s1-1)*mo_tot_num < p2 + (s2-1)*mo_tot_num) then
+    tmp_array = (/s1, p1, s2, p2/)
+  else
+    tmp_array = (/s2, p2, s1, p1/)
+  end if
+  t = searchExc(pp_exists(1,hh_shortcut(f)), tmp_array, hh_shortcut(f+1)-hh_shortcut(f))
+
+  if(t /= -1) then
+    get_dij = dIj_unique(t - 1 + hh_shortcut(f), s)
+  end if
+end function
+
+
+ BEGIN_PROVIDER [ integer*2, hh_exists, (4, N_hh_exists) ]
+&BEGIN_PROVIDER [ integer, hh_shortcut, (0:N_hh_exists + 1) ]
+&BEGIN_PROVIDER [ integer*2, pp_exists, (4, N_pp_exists) ]
+  implicit none
+  integer*2,allocatable :: num(:,:)
+  integer :: exc(0:2, 2, 2), degree, n, on, s, l, i
+  integer*2 :: h1, h2, p1, p2
+  double precision :: phase
+  logical, external :: excEq
+  
+  allocate(num(4, N_ex_exists+1))
+  
+  hh_shortcut = 0
+  hh_exists = 0
+  pp_exists = 0
+  num = 0
+  
+  n = 0
+  do i=1, N_det_ref
+    do l=1, N_det_non_ref
+      call get_excitation(psi_ref(1,1,i), psi_non_ref(1,1,l), exc, degree, phase, N_int)
+      if(degree == -1) cycle
+      call dec_exc(exc, h1, h2, p1, p2)
+      n += 1
+      num(:, n) = (/h1, h2, p1, p2/)
+    end do
+  end do
+  
+  call sort_exc(num, n)
+  
+  hh_shortcut(0) = 1
+  hh_shortcut(1) = 1
+  hh_exists(:,1) = (/1_2, num(1,1), 1_2, num(2,1)/)
+  pp_exists(:,1) = (/1_2, num(3,1), 1_2, num(4,1)/)
+  s = 1
+  do i=2,n
+    if(.not. excEq(num(1,i), num(1,s))) then
+      s += 1
+      num(:, s) = num(:, i)
+      pp_exists(:,s) = (/1_2, num(3,s), 1_2, num(4,s)/)
+      if(hh_exists(2, hh_shortcut(0)) /= num(1,s) .or. &
+            hh_exists(4, hh_shortcut(0)) /= num(2,s)) then
+        hh_shortcut(0) += 1
+        hh_shortcut(hh_shortcut(0)) = s
+        hh_exists(:,hh_shortcut(0)) = (/1_2, num(1,s), 1_2, num(2,s)/)
+      end if
+    end if
+  end do
+  hh_shortcut(hh_shortcut(0)+1) = s+1
+  
+  do s=2,4,2
+    do i=1,hh_shortcut(0)
+      if(hh_exists(s, i) == 0) then
+        hh_exists(s-1, i) = 0
+      else if(hh_exists(s, i) > mo_tot_num) then
+        hh_exists(s, i) -= mo_tot_num
+        hh_exists(s-1, i) = 2
+      end if
+    end do
+    
+    do i=1,hh_shortcut(hh_shortcut(0)+1)-1
+      if(pp_exists(s, i) == 0) then
+        pp_exists(s-1, i) = 0
+      else if(pp_exists(s, i) > mo_tot_num) then
+        pp_exists(s, i) -= mo_tot_num
+        pp_exists(s-1, i) = 2
+      end if
+    end do
+  end do
+END_PROVIDER
+
+
+logical function excEq(exc1, exc2)
+  implicit none
+  integer*2, intent(in) :: exc1(4), exc2(4)
+  integer :: i
+  excEq = .false.
+  do i=1, 4
+    if(exc1(i) /= exc2(i)) return
+  end do
+  excEq = .true.
+end function
+
+
+integer function excCmp(exc1, exc2)
+  implicit none
+  integer*2, intent(in) :: exc1(4), exc2(4)
+  integer :: i
+  excCmp = 0
+  do i=1, 4
+    if(exc1(i) > exc2(i)) then
+      excCmp = 1
+      return
+    else if(exc1(i) < exc2(i)) then
+      excCmp = -1
+      return
+    end if
+  end do
+end function
+
+
+subroutine apply_hole_local(det, exc, res, ok, Nint)
+  use bitmasks
+  implicit none
+  integer, intent(in) :: Nint
+  integer*2, intent(in) :: exc(4)
+  integer*2 :: s1, s2, h1, h2
+  integer(bit_kind),intent(in) :: det(Nint, 2)
+  integer(bit_kind),intent(out) :: res(Nint, 2)
+  logical, intent(out) :: ok
+  integer :: ii, pos
+  
+  ok = .false.
+  s1 = exc(1)
+  h1 = exc(2)
+  s2 = exc(3)
+  h2 = exc(4)
+  res = det
+  
+  if(h1 /= 0) then
+    ii = (h1-1)/bit_kind_size + 1 
+    pos = iand(h1-1,bit_kind_size-1) ! mod 64
+    if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) then
+      return
+    endif
+    res(ii, s1) = ibclr(res(ii, s1), pos)
+  end if
+  
+  ii = (h2-1)/bit_kind_size + 1 
+  pos = iand(h2-1,bit_kind_size-1) ! mod 64
+  if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) then
+    return
+  endif
+  res(ii, s2) = ibclr(res(ii, s2), pos)
+  ok = .true.
+end subroutine
+
+
+subroutine apply_particle_local(det, exc, res, ok, Nint)
+  use bitmasks
+  implicit none
+  integer, intent(in) :: Nint
+  integer*2, intent(in) :: exc(4)
+  integer*2 :: s1, s2, p1, p2
+  integer(bit_kind),intent(in) :: det(Nint, 2)
+  integer(bit_kind),intent(out) :: res(Nint, 2)
+  logical, intent(out) :: ok
+  integer :: ii, pos 
+  
+  ok = .false.
+  s1 = exc(1)
+  p1 = exc(2)
+  s2 = exc(3)
+  p2 = exc(4)
+  res = det 
+  
+  if(p1 /= 0) then
+    ii = (p1-1)/bit_kind_size + 1 
+    pos = iand(p1-1,bit_kind_size-1)
+    if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) then
+      return
+    endif
+    res(ii, s1) = ibset(res(ii, s1), pos)
+  end if
+
+  ii = (p2-1)/bit_kind_size + 1 
+  pos = iand(p2-1,bit_kind_size-1)
+  if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) then
+    return
+  endif
+  res(ii, s2) = ibset(res(ii, s2), pos)
+
+  
+  ok = .true.
+end subroutine
+
+
+
+
diff --git a/plugins/MRCC_Utils/tree_dependency.png b/plugins/MRCC_Utils/tree_dependency.png
index 500e5d43..3c535b5c 100644
Binary files a/plugins/MRCC_Utils/tree_dependency.png and b/plugins/MRCC_Utils/tree_dependency.png differ
diff --git a/plugins/MRCC_Utils_new/EZFIO.cfg b/plugins/MRCC_Utils_new/EZFIO.cfg
deleted file mode 100644
index 789f30ef..00000000
--- a/plugins/MRCC_Utils_new/EZFIO.cfg
+++ /dev/null
@@ -1,4 +0,0 @@
-[energy]
-type: double precision
-doc: Calculated MRCC energy
-interface: ezfio
\ No newline at end of file
diff --git a/plugins/MRCC_Utils_new/NEEDED_CHILDREN_MODULES b/plugins/MRCC_Utils_new/NEEDED_CHILDREN_MODULES
deleted file mode 100644
index 5b16423e..00000000
--- a/plugins/MRCC_Utils_new/NEEDED_CHILDREN_MODULES
+++ /dev/null
@@ -1 +0,0 @@
-Perturbation Selectors_full Generators_full Psiref_Utils
diff --git a/plugins/MRCC_Utils_new/README.rst b/plugins/MRCC_Utils_new/README.rst
deleted file mode 100644
index 6f070867..00000000
--- a/plugins/MRCC_Utils_new/README.rst
+++ /dev/null
@@ -1,168 +0,0 @@
-===========
-MRCC Module
-===========
-
-Multi-Reference Coupled Cluster.
-
-Needed Modules
-==============
-
-.. Do not edit this section. It was auto-generated from the
-.. by the `update_README.py` script.
-
-.. image:: tree_dependency.png
-
-* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
-* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
-* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
-* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
-
-Documentation
-=============
-
-.. Do not edit this section. It was auto-generated from the
-.. by the `update_README.py` script.
-
-`apply_excitation_operator <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L132>`_
-  Undocumented
-
-
-`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L84>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L85>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L83>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L150>`_
-  N_states lowest eigenvalues of the dressed CI matrix
-
-
-`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L56>`_
-  Davidson diagonalization with specific diagonal elements of the H matrix
-  .br
-  H_jj : specific diagonal H matrix elements to diagonalize de Davidson
-  .br
-  dets_in : bitmasks corresponding to determinants
-  .br
-  u_in : guess coefficients on the various states. Overwritten
-  on exit
-  .br
-  dim_in : leftmost dimension of u_in
-  .br
-  sze : Number of determinants
-  .br
-  N_st : Number of eigenstates
-  .br
-  iunit : Unit for the I/O
-  .br
-  Initial guess vectors are not necessarily orthonormal
-
-
-`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L1>`_
-  Davidson diagonalization.
-  .br
-  dets_in : bitmasks corresponding to determinants
-  .br
-  u_in : guess coefficients on the various states. Overwritten
-  on exit
-  .br
-  dim_in : leftmost dimension of u_in
-  .br
-  sze : Number of determinants
-  .br
-  N_st : Number of eigenstates
-  .br
-  iunit : Unit number for the I/O
-  .br
-  Initial guess vectors are not necessarily orthonormal
-
-
-`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L45>`_
-  Dressing matrix in N_det basis
-
-
-`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L44>`_
-  Dressing matrix in N_det basis
-
-
-`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L165>`_
-  Replace the coefficients of the CI states by the coefficients of the
-  eigenstates of the CI matrix
-
-
-`get_excitation_operators_for_one_ref <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_amplitudes.irp.f#L1>`_
-  This subroutine provides all the amplitudes and excitation operators
-  that one needs to go from the reference to the non reference wave function
-  you enter with det_ref that is a reference determinant
-  .br
-  N_connect_ref is the number of determinants belonging to psi_non_ref
-  that are connected to det_ref.
-  .br
-  amplitudes_phase_less(i) = amplitude phase less t_{I->i} = <I|H|i> * lambda_mrcc(i) * phase(I->i)
-  .br
-  excitation_operators(:,i) represents the holes and particles that
-  link the ith connected determinant to det_ref
-  if                           ::
-  excitation_operators(5,i) =  2 :: double excitation alpha
-  excitation_operators(5,i) = -2 :: double excitation beta
-  !! excitation_operators(1,i)  :: hole 1
-  !! excitation_operators(2,i)  :: particle 1
-  !! excitation_operators(3,i)  :: hole 2
-  !! excitation_operators(4,i)  :: particle 2
-  else if                      ::
-  excitation_operators(5,i) =  1 :: single excitation alpha
-  !! excitation_operators(1,i)  :: hole 1
-  !! excitation_operators(2,i)  :: particle 1
-  else if                      ::
-  excitation_operators(5,i) = -1 :: single excitation beta
-  !! excitation_operators(3,i)  :: hole 1
-  !! excitation_operators(4,i)  :: particle 1
-  else if                      ::
-  !! excitation_operators(5,i) =  0 :: double excitation alpha/beta
-  !! excitation_operators(1,i)  :: hole 1 alpha
-  !! excitation_operators(2,i)  :: particle 1 alpha
-  !! excitation_operators(3,i)  :: hole 2 beta
-  !! excitation_operators(4,i)  :: particle 2 beta
-
-
-`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L58>`_
-  Dressed H with Delta_ij
-
-
-`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L360>`_
-  Computes v_0 = H|u_0>
-  .br
-  n : number of determinants
-  .br
-  H_jj : array of <j|H|j>
-
-
-`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L1>`_
-  cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
-
-
-`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L2>`_
-  cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
-
-
-`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L1>`_
-  Undocumented
-
-
-`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L7>`_
-  Undocumented
-
-
-`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L1>`_
-  Undocumented
-
-
-`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L39>`_
-  Undocumented
-
diff --git a/plugins/MRCC_Utils_new/davidson.irp.f b/plugins/MRCC_Utils_new/davidson.irp.f
deleted file mode 100644
index 0c7bebbd..00000000
--- a/plugins/MRCC_Utils_new/davidson.irp.f
+++ /dev/null
@@ -1,430 +0,0 @@
-subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,istate)
-  use bitmasks
-  implicit none
-  BEGIN_DOC
-  ! Davidson diagonalization.
-  !
-  ! dets_in : bitmasks corresponding to determinants
-  !
-  ! u_in : guess coefficients on the various states. Overwritten
-  !   on exit
-  !
-  ! dim_in : leftmost dimension of u_in
-  !
-  ! sze : Number of determinants
-  !
-  ! N_st : Number of eigenstates
-  !
-  ! iunit : Unit number for the I/O
-  !
-  ! Initial guess vectors are not necessarily orthonormal
-  END_DOC
-  integer, intent(in)            :: dim_in, sze, N_st, Nint, iunit, istate
-  integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
-  double precision, intent(inout) :: u_in(dim_in,N_st)
-  double precision, intent(out)  :: energies(N_st)
-  double precision, allocatable  :: H_jj(:)
-  
-  double precision               :: diag_h_mat_elem
-  integer                        :: i
-  ASSERT (N_st > 0)
-  ASSERT (sze > 0)
-  ASSERT (Nint > 0)
-  ASSERT (Nint == N_int)
-  PROVIDE mo_bielec_integrals_in_map
-  allocate(H_jj(sze))
-  
-  !$OMP PARALLEL DEFAULT(NONE)                                       &
-      !$OMP  SHARED(sze,H_jj,N_det_ref,dets_in,Nint,istate,delta_ii,idx_ref)           &
-      !$OMP  PRIVATE(i)
-  !$OMP DO SCHEDULE(guided)
-  do i=1,sze
-    H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) 
-  enddo
-  !$OMP END DO 
-  !$OMP DO SCHEDULE(guided)
-  do i=1,N_det_ref
-    H_jj(idx_ref(i)) +=  delta_ii(i,istate)
-  enddo
-  !$OMP END DO 
-  !$OMP END PARALLEL
-
-  call davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate)
-  deallocate (H_jj)
-end
-
-subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate)
-  use bitmasks
-  implicit none
-  BEGIN_DOC
-  ! Davidson diagonalization with specific diagonal elements of the H matrix
-  !
-  ! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
-  !
-  ! dets_in : bitmasks corresponding to determinants
-  !
-  ! u_in : guess coefficients on the various states. Overwritten
-  !   on exit
-  !
-  ! dim_in : leftmost dimension of u_in
-  !
-  ! sze : Number of determinants
-  !
-  ! N_st : Number of eigenstates
-  !
-  ! iunit : Unit for the I/O
-  !
-  ! Initial guess vectors are not necessarily orthonormal
-  END_DOC
-  integer, intent(in)            :: dim_in, sze, N_st, Nint, istate
-  integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
-  double precision,  intent(in)  :: H_jj(sze)
-  integer,  intent(in)  :: iunit
-  double precision, intent(inout) :: u_in(dim_in,N_st)
-  double precision, intent(out)  :: energies(N_st)
-  
-  integer                        :: iter
-  integer                        :: i,j,k,l,m
-  logical                        :: converged
-  
-  double precision               :: overlap(N_st,N_st)
-  double precision               :: u_dot_v, u_dot_u
-  
-  integer, allocatable           :: kl_pairs(:,:)
-  integer                        :: k_pairs, kl
-  
-  integer                        :: iter2
-  double precision, allocatable  :: W(:,:,:),  U(:,:,:), R(:,:)
-  double precision, allocatable  :: y(:,:,:,:), h(:,:,:,:), lambda(:)
-  double precision               :: diag_h_mat_elem
-  double precision               :: residual_norm(N_st)
-  character*(16384)              :: write_buffer
-  double precision               :: to_print(2,N_st)
-  double precision               :: cpu, wall
-  
-  PROVIDE det_connections
-
-  call write_time(iunit)
-  call wall_time(wall)
-  call cpu_time(cpu)
-  write(iunit,'(A)') ''
-  write(iunit,'(A)') 'Davidson Diagonalization'
-  write(iunit,'(A)') '------------------------'
-  write(iunit,'(A)') ''
-  call write_int(iunit,N_st,'Number of states')
-  call write_int(iunit,sze,'Number of determinants')
-  write(iunit,'(A)') ''
-  write_buffer = '===== '
-  do i=1,N_st
-    write_buffer = trim(write_buffer)//' ================ ================'
-  enddo
-  write(iunit,'(A)') trim(write_buffer)
-  write_buffer = ' Iter'
-  do i=1,N_st
-    write_buffer = trim(write_buffer)//'           Energy         Residual'
-  enddo
-  write(iunit,'(A)') trim(write_buffer)
-  write_buffer = '===== '
-  do i=1,N_st
-    write_buffer = trim(write_buffer)//' ================ ================'
-  enddo
-  write(iunit,'(A)') trim(write_buffer)
-
-  allocate(                                                          &
-      kl_pairs(2,N_st*(N_st+1)/2),                                   &
-      W(sze,N_st,davidson_sze_max),                                                   &
-      U(sze,N_st,davidson_sze_max),                                  &
-      R(sze,N_st),                                                   &
-      h(N_st,davidson_sze_max,N_st,davidson_sze_max),                &
-      y(N_st,davidson_sze_max,N_st,davidson_sze_max),                &
-      lambda(N_st*davidson_sze_max))
-  
-  ASSERT (N_st > 0)
-  ASSERT (sze > 0)
-  ASSERT (Nint > 0)
-  ASSERT (Nint == N_int)
-  
-  ! Initialization
-  ! ==============
-  
-  k_pairs=0
-  do l=1,N_st
-    do k=1,l
-      k_pairs+=1
-      kl_pairs(1,k_pairs) = k
-      kl_pairs(2,k_pairs) = l
-    enddo
-  enddo
-  
-  !$OMP PARALLEL DEFAULT(NONE)                                       &
-      !$OMP  SHARED(U,sze,N_st,overlap,kl_pairs,k_pairs,             &
-      !$OMP  Nint,dets_in,u_in)                                 &
-      !$OMP  PRIVATE(k,l,kl,i)
-  
-  
-  ! Orthonormalize initial guess
-  ! ============================
-  
-  !$OMP DO
-  do kl=1,k_pairs
-    k = kl_pairs(1,kl)
-    l = kl_pairs(2,kl)
-    if (k/=l) then
-      overlap(k,l) = u_dot_v(U_in(1,k),U_in(1,l),sze)
-      overlap(l,k) = overlap(k,l)
-    else
-      overlap(k,k) = u_dot_u(U_in(1,k),sze)
-    endif
-  enddo
-  !$OMP END DO
-  !$OMP END PARALLEL
-
-  call ortho_lowdin(overlap,size(overlap,1),N_st,U_in,size(U_in,1),sze)
-  
-  ! Davidson iterations
-  ! ===================
-  
-  converged = .False.
-  
-  do while (.not.converged)
-    
-    !$OMP PARALLEL DEFAULT(NONE)                                     &
-        !$OMP PRIVATE(k,i) SHARED(U,u_in,sze,N_st)
-    do k=1,N_st
-      !$OMP DO
-      do i=1,sze
-        U(i,k,1) = u_in(i,k)
-      enddo
-      !$OMP END DO 
-    enddo
-    !$OMP END PARALLEL
-    
-    do iter=1,davidson_sze_max-1
-      
-      ! Compute W_k = H |u_k>
-      ! ----------------------
-      
-      do k=1,N_st
-        call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
-      enddo
-      
-      ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
-      ! -------------------------------------------
-
-      do l=1,N_st
-        do k=1,N_st
-          do iter2=1,iter-1
-            h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
-            h(k,iter,l,iter2) = h(k,iter2,l,iter)
-          enddo
-        enddo
-        do k=1,l
-          h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
-          h(l,iter,k,iter) = h(k,iter,l,iter)
-        enddo
-      enddo
-
-      !DEBUG H MATRIX
-      !do i=1,iter
-      !  print '(10(x,F16.10))',  h(1,i,1,1:i)
-      !enddo
-      !print *,  ''
-      !END
-      
-      ! Diagonalize h
-      ! -------------
-      call lapack_diag(lambda,y,h,N_st*davidson_sze_max,N_st*iter)
-      
-      ! Express eigenvectors of h in the determinant basis
-      ! --------------------------------------------------
-      
-      do k=1,N_st
-        do i=1,sze
-          U(i,k,iter+1) = 0.d0
-          W(i,k,iter+1) = 0.d0
-          do l=1,N_st
-            do iter2=1,iter
-              U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
-              W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
-            enddo
-          enddo
-        enddo
-      enddo
-      
-      ! Compute residual vector
-      ! -----------------------
-      
-      do k=1,N_st
-        do i=1,sze
-          R(i,k) = lambda(k) * U(i,k,iter+1) - W(i,k,iter+1)
-        enddo
-        residual_norm(k) = u_dot_u(R(1,k),sze)
-        to_print(1,k) = lambda(k) + nuclear_repulsion
-        to_print(2,k) = residual_norm(k)
-      enddo
-
-      write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))'), iter, to_print(:,1:N_st)
-      call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
-      if (converged) then
-        exit
-      endif
-      
-      
-      ! Davidson step
-      ! -------------
-      
-      do k=1,N_st
-        do i=1,sze
-          U(i,k,iter+1) = -1.d0/max(H_jj(i) - lambda(k),1.d-2) * R(i,k)
-        enddo
-      enddo
-      
-      ! Gram-Schmidt
-      ! ------------
-      
-      double precision               :: c
-      do k=1,N_st
-        do iter2=1,iter
-          do l=1,N_st
-            c = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze)
-            do i=1,sze
-              U(i,k,iter+1) -= c * U(i,l,iter2)
-            enddo
-          enddo
-        enddo
-        do l=1,k-1
-          c = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze)
-          do i=1,sze
-            U(i,k,iter+1) -= c * U(i,l,iter+1)
-          enddo
-        enddo
-        call normalize( U(1,k,iter+1), sze )
-      enddo
-    
-      !DEBUG : CHECK OVERLAP
-      !print *,  '==='
-      !do k=1,iter+1
-      !  do l=1,k
-      !  c = u_dot_v(U(1,1,k),U(1,1,l),sze)
-      !  print *,  k,l, c
-      !  enddo
-      !enddo
-      !print *,  '==='
-      !pause
-      !END DEBUG
-
-
-    enddo
-
-    if (.not.converged) then
-      iter = davidson_sze_max-1
-    endif
-    
-    ! Re-contract to u_in
-    ! -----------
-    
-    do k=1,N_st
-      energies(k) = lambda(k)
-      do i=1,sze
-        u_in(i,k) = 0.d0
-        do iter2=1,iter
-          do l=1,N_st
-            u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
-          enddo
-        enddo
-      enddo
-    enddo
-
-  enddo
-
-  write_buffer = '===== '
-  do i=1,N_st
-    write_buffer = trim(write_buffer)//' ================ ================'
-  enddo
-  write(iunit,'(A)') trim(write_buffer)
-  write(iunit,'(A)') ''
-  call write_time(iunit)
-
-  deallocate (                                                       &
-      kl_pairs,                                                      &
-      W,                                                             &
-      U,                                                             &
-      R,                                                             &
-      h,                                                             &
-      y,                                                             &
-      lambda                                                         &
-      )
-  abort_here = abort_all
-end
-
-subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
-  use bitmasks
-  implicit none
-  BEGIN_DOC
-  ! Computes v_0 = H|u_0>
-  !   
-  ! n : number of determinants
-  !     
-  ! H_jj : array of <j|H|j>
-  END_DOC
-  integer, intent(in)            :: n,Nint,istate
-  double precision, intent(out)  :: v_0(n)
-  double precision, intent(in)   :: u_0(n)
-  double precision, intent(in)   :: H_jj(n)
-  integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
-  integer, allocatable           :: idx(:)
-  double precision               :: hij
-  double precision, allocatable  :: vt(:)
-  integer                        :: i,j,k,l, jj,ii
-  integer                        :: i0, j0
-  ASSERT (Nint > 0)
-  ASSERT (Nint == N_int)
-  ASSERT (n>0)
-  PROVIDE ref_bitmask_energy delta_ij 
-  integer, parameter             :: block_size = 157
-  !$OMP PARALLEL DEFAULT(NONE)                                       &
-      !$OMP PRIVATE(i,hij,j,k,idx,jj,ii,vt)                             &
-      !$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
-  !$OMP DO SCHEDULE(static)
-  do i=1,n  
-    v_0(i) = H_jj(i) * u_0(i)
-  enddo 
-  !$OMP END DO
-  allocate(idx(0:n), vt(n))
-  Vt = 0.d0
-  !$OMP DO SCHEDULE(guided)
-  do i=1,n
-    idx(0) = i
-    call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
-    do jj=1,idx(0)
-      j = idx(jj)
-      if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
-        call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
-        hij = hij 
-        vt (i) = vt (i) + hij*u_0(j)
-        vt (j) = vt (j) + hij*u_0(i)
-      endif
-    enddo
-  enddo
-  !$OMP END DO
-
-  !$OMP DO SCHEDULE(guided)
-  do ii=1,n_det_ref
-    i = idx_ref(ii)
-    do jj = 1, n_det_non_ref
-        j = idx_non_ref(jj)
-        vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j)
-        vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i)
-    enddo
-  enddo
-  !$OMP END DO
-  !$OMP CRITICAL
-  do i=1,n
-    v_0(i) = v_0(i) + vt(i)
-  enddo
-  !$OMP END CRITICAL
-  deallocate(idx,vt)
-  !$OMP END PARALLEL
-end
-
-
diff --git a/plugins/MRCC_Utils_new/mrcc_amplitudes.irp.f b/plugins/MRCC_Utils_new/mrcc_amplitudes.irp.f
deleted file mode 100644
index 6746bee1..00000000
--- a/plugins/MRCC_Utils_new/mrcc_amplitudes.irp.f
+++ /dev/null
@@ -1,93 +0,0 @@
-subroutine get_excitation_operators_for_one_ref(det_ref,i_state,ndetnonref,N_connect_ref,excitation_operators,amplitudes_phase_less,index_connected)
-  use bitmasks
-  implicit none
-  integer(bit_kind), intent(in)  :: det_ref(N_int,2)
-  integer, intent(in)            :: i_state,ndetnonref
-  integer*2, intent(out)         :: excitation_operators(5,ndetnonref)
-  integer, intent(out)           :: index_connected(ndetnonref)
-  integer, intent(out)           :: N_connect_ref
-  double precision, intent(out)  :: amplitudes_phase_less(ndetnonref)
-  
-  integer                        :: i,j,k,l,degree,h1,p1,h2,p2,s1,s2
-  integer                        :: exc(0:2,2,2)
-  double precision               :: phase,hij
-  BEGIN_DOC
-  ! This subroutine provides all the amplitudes and excitation operators
-  ! that one needs to go from the reference to the non reference wave function
-  ! you enter with det_ref that is a reference determinant
-  !
-  ! N_connect_ref is the number of determinants belonging to psi_non_ref
-  ! that are connected to det_ref.
-  !
-  ! amplitudes_phase_less(i) = amplitude phase less t_{I->i} = <I|H|i> * lambda_mrcc(i) * phase(I->i)
-  !
-  ! excitation_operators(:,i) represents the holes and particles that
-  ! link the ith connected determinant to det_ref
-  ! if                           :: 
-  ! excitation_operators(5,i) =  2 :: double excitation alpha
-  ! excitation_operators(5,i) = -2 :: double excitation beta
-  !!! excitation_operators(1,i)  :: hole 1
-  !!! excitation_operators(2,i)  :: particle 1
-  !!! excitation_operators(3,i)  :: hole 2
-  !!! excitation_operators(4,i)  :: particle 2
-  ! else if                      :: 
-  ! excitation_operators(5,i) =  1 :: single excitation alpha
-  !!! excitation_operators(1,i)  :: hole 1
-  !!! excitation_operators(2,i)  :: particle 1
-  ! else if                      :: 
-  ! excitation_operators(5,i) = -1 :: single excitation beta
-  !!! excitation_operators(3,i)  :: hole 1
-  !!! excitation_operators(4,i)  :: particle 1
-  ! else if                      :: 
-  !!! excitation_operators(5,i) =  0 :: double excitation alpha/beta
-  !!! excitation_operators(1,i)  :: hole 1 alpha
-  !!! excitation_operators(2,i)  :: particle 1 alpha
-  !!! excitation_operators(3,i)  :: hole 2 beta
-  !!! excitation_operators(4,i)  :: particle 2 beta
-  END_DOC
-  N_connect_ref = 0
-  do i = 1, ndetnonref
-    call i_H_j_phase_out(det_ref,psi_non_ref(1,1,i),N_int,hij,phase,exc,degree)
-    if (dabs(hij) <= mo_integrals_threshold) then
-        cycle
-    endif
-    N_connect_ref +=1
-    index_connected(N_connect_ref) = i
-    call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
-    amplitudes_phase_less(N_connect_ref) = hij * lambda_mrcc(i_state,i) !*phase
-    
-    if (degree==2) then
-
-      excitation_operators(1,N_connect_ref) = h1
-      excitation_operators(2,N_connect_ref) = p1
-      excitation_operators(3,N_connect_ref) = h2
-      excitation_operators(4,N_connect_ref) = p2
-      if(s1==s2.and.s1==1)then                      ! double alpha
-        excitation_operators(5,N_connect_ref) =  2
-      elseif(s1==s2.and.s1==2)then                  ! double beta
-        excitation_operators(5,N_connect_ref) = -2
-      else                                          ! double alpha/beta
-        excitation_operators(5,N_connect_ref) =  0
-      endif
-
-    else if(degree==1) then
-
-      if(s1==1)then                                ! mono alpha
-        excitation_operators(5,N_connect_ref) = 1
-        excitation_operators(1,N_connect_ref) = h1
-        excitation_operators(2,N_connect_ref) = p1
-      else                                         ! mono beta
-        excitation_operators(5,N_connect_ref) = -1
-        excitation_operators(3,N_connect_ref) = h1
-        excitation_operators(4,N_connect_ref) = p1
-      endif
-
-    else
-
-      N_connect_ref-=1
-
-    endif
-    
-  enddo
-  
-end
diff --git a/plugins/MRCC_Utils_new/mrcc_dress.irp.f b/plugins/MRCC_Utils_new/mrcc_dress.irp.f
deleted file mode 100644
index ee998995..00000000
--- a/plugins/MRCC_Utils_new/mrcc_dress.irp.f
+++ /dev/null
@@ -1,183 +0,0 @@
-subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
- use bitmasks
- implicit none
- integer, intent(in)            :: ndetref,nstates,ndetnonref
- double precision, intent(inout) :: delta_ii_(ndetref,nstates),delta_ij_(ndetref,ndetnonref,nstates)
- integer                        :: i,j,k,l,m
- integer                        :: i_state
- integer                        :: N_connect_ref
- integer*2,allocatable          :: excitation_operators(:,:)
- double precision, allocatable  :: amplitudes_phase_less(:)
- double precision, allocatable  :: coef_test(:)
- integer(bit_kind), allocatable :: key_test(:,:)
- integer, allocatable           :: index_connected(:)
- integer                        :: i_hole,i_particle,ispin,i_ok,connected_to_ref,index_wf
- integer, allocatable           :: idx_vector(:)
- double precision               :: phase_ij
- double precision               :: dij,phase_la
- double precision               :: hij,phase
- integer                        :: exc(0:2,2,2),degree
- logical                        :: is_in_wavefunction
- double precision, allocatable  :: delta_ij_tmp(:,:,:), delta_ii_tmp(:,:)
- logical, external              :: is_in_psi_ref
-
- i_state = 1
- allocate(excitation_operators(5,N_det_non_ref))
- allocate(amplitudes_phase_less(N_det_non_ref))
- allocate(index_connected(N_det_non_ref))
- 
- !$OMP PARALLEL DEFAULT(NONE)                                        &
-     !$OMP  SHARED(N_det_ref, N_det_non_ref, psi_ref, i_state,       &
-     !$OMP    N_connect_ref,index_connected,psi_non_ref,             &
-     !$OMP    excitation_operators,amplitudes_phase_less,            &
-     !$OMP    psi_non_ref_coef,N_int,lambda_mrcc,                    &
-     !$OMP    delta_ii_,delta_ij_,psi_ref_coef,nstates,              &
-     !$OMP    mo_integrals_threshold,idx_non_ref_rev)                &
-     !$OMP  PRIVATE(i,j,k,l,hil,phase_il,exc,degree,t_il,            &
-     !$OMP    key_test,i_ok,phase_la,hij,phase_ij,m,                 &
-     !$OMP    dij,idx_vector,delta_ij_tmp,             &
-     !$OMP    delta_ii_tmp,phase)
- allocate(idx_vector(0:N_det_non_ref))
- allocate(key_test(N_int,2))
- allocate(delta_ij_tmp(size(delta_ij_,1),size(delta_ij_,2),nstates))
- allocate(delta_ii_tmp(size(delta_ij_,1),nstates))
- delta_ij_tmp = 0.d0
- delta_ii_tmp = 0.d0
-
- do i = 1, N_det_ref
-   !$OMP SINGLE
-   call get_excitation_operators_for_one_ref(psi_ref(1,1,i),i_state,N_det_non_ref,N_connect_ref,excitation_operators,amplitudes_phase_less,index_connected)
-   print*,'N_connect_ref =',N_connect_ref
-   print*,'N_det_non_ref =',N_det_non_ref
-   !$OMP END SINGLE
-   !$OMP BARRIER
-
-   !$OMP DO SCHEDULE(dynamic)
-   do l = 1, N_det_non_ref
-!     print *,  l, '/', N_det_non_ref
-     double precision               :: t_il,phase_il,hil
-     call i_H_j_phase_out(psi_ref(1,1,i),psi_non_ref(1,1,l),N_int,hil,phase_il,exc,degree)
-     t_il = hil * lambda_mrcc(i_state,l)
-     if (dabs(t_il) < mo_integrals_threshold) then
-         cycle
-     endif
-     ! loop on the non ref determinants
-
-     do j = 1, N_connect_ref
-       ! loop on the excitation operators linked to i
-
-       do k = 1, N_int
-         key_test(k,1) = psi_non_ref(k,1,l)
-         key_test(k,2) = psi_non_ref(k,2,l)
-       enddo
-
-       ! we apply the excitation operator T_I->j
-       call apply_excitation_operator(key_test,excitation_operators(1,j),i_ok)
-       if(i_ok.ne.1)cycle
-
-       ! we check if such determinant is already in the wave function
-       if(is_in_wavefunction(key_test,N_int))cycle
-       
-       ! we get the phase for psi_non_ref(l) -> T_I->j |psi_non_ref(l)>
-       call get_excitation(psi_non_ref(1,1,l),key_test,exc,degree,phase_la,N_int)
-       
-       ! we get the phase T_I->j
-       call i_H_j_phase_out(psi_ref(1,1,i),psi_non_ref(1,1,index_connected(j)),N_int,hij,phase_ij,exc,degree)
-       
-       ! we compute the contribution to the coef of key_test
-       dij =   t_il *  hij * phase_la *phase_ij *lambda_mrcc(i_state,index_connected(j)) * 0.5d0
-       if (dabs(dij) < mo_integrals_threshold) then
-          cycle
-       endif
-       
-       ! we compute the interaction of such determinant with all the non_ref dets
-       call filter_connected(psi_non_ref,key_test,N_int,N_det_non_ref,idx_vector)
-       
-       do k = 1, idx_vector(0)
-         m = idx_vector(k) 
-         call i_H_j_phase_out(key_test,psi_non_ref(1,1,m),N_int,hij,phase,exc,degree)
-         delta_ij_tmp(i,m,i_state) += hij * dij
-       enddo
-
-       
-     enddo
-     
-     if(dabs(psi_ref_coef(i,i_state)).le.5.d-5) then
-       delta_ii_tmp(i,i_state) -=                                       &
-           delta_ij_tmp(i,l,i_state) * psi_non_ref_coef(l,i_state)      &
-           / psi_ref_coef(i,i_state)
-     endif
-
-   enddo
-   !$OMP END DO
- enddo
-
- !$OMP CRITICAL
- delta_ij_ = delta_ij_ + delta_ij_tmp
- delta_ii_ = delta_ii_ + delta_ii_tmp
- !$OMP END CRITICAL
-
- deallocate(delta_ii_tmp,delta_ij_tmp)
- deallocate(idx_vector)
- deallocate(key_test)
- !$OMP END PARALLEL
- 
- deallocate(excitation_operators)
- deallocate(amplitudes_phase_less)
- 
-end
- 
- 
- 
-subroutine apply_excitation_operator(key_in,excitation_operator,i_ok)
-   use bitmasks
-   implicit none
-   integer(bit_kind), intent(inout) :: key_in
-   integer, intent (out)          :: i_ok
-   integer*2                      :: excitation_operator(5)
-   integer                        :: i_particle,i_hole,ispin
-   ! Do excitation
-   if(excitation_operator(5)==1)then ! mono alpha
-     i_hole = excitation_operator(1)
-     i_particle = excitation_operator(2)
-     ispin = 1
-     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
-   else if (excitation_operator(5)==-1)then  ! mono beta
-     i_hole = excitation_operator(3)
-     i_particle = excitation_operator(4)
-     ispin = 2
-     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
-   else if (excitation_operator(5) == -2 )then ! double beta
-     i_hole = excitation_operator(1)
-     i_particle = excitation_operator(2)
-     ispin = 2
-     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
-     if(i_ok.ne.1)return
-     i_hole = excitation_operator(3)
-     i_particle = excitation_operator(4)
-     ispin = 2
-     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
-     
-   else if (excitation_operator(5) ==  2 )then ! double alpha
-     i_hole = excitation_operator(1)
-     i_particle = excitation_operator(2)
-     ispin = 1
-     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
-     if(i_ok.ne.1)return
-     i_hole = excitation_operator(3)
-     i_particle = excitation_operator(4)
-     ispin = 1
-     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
-     
-   else if (excitation_operator(5) ==  0 )then ! double alpha/alpha
-     i_hole = excitation_operator(1)
-     i_particle = excitation_operator(2)
-     ispin = 1
-     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
-     if(i_ok.ne.1)return
-     i_hole = excitation_operator(3)
-     i_particle = excitation_operator(4)
-     ispin = 2
-     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
-   endif
-end
diff --git a/plugins/MRCC_Utils_new/mrcc_general.irp.f b/plugins/MRCC_Utils_new/mrcc_general.irp.f
deleted file mode 100644
index 245fcb05..00000000
--- a/plugins/MRCC_Utils_new/mrcc_general.irp.f
+++ /dev/null
@@ -1,67 +0,0 @@
-subroutine run_mrcc
-  implicit none
-  call set_generators_bitmasks_as_holes_and_particles
-  call mrcc_iterations
-end
-
-subroutine mrcc_iterations
-  implicit none
-  
-  integer :: i,j
-
-  double precision :: E_new, E_old, delta_e
-  integer :: iteration
-  E_new = 0.d0
-  delta_E = 1.d0
-  iteration = 0
-  do while (delta_E > 1.d-8)
-    iteration += 1
-    print *,  '===========================' 
-    print *,  'MRCC Iteration', iteration
-    print *,  '===========================' 
-    print *,  ''
-    E_old = sum(ci_energy_dressed)
-    call write_double(6,ci_energy_dressed(1),"MRCC energy")
-    call diagonalize_ci_dressed
-    E_new = sum(ci_energy_dressed)
-    delta_E = dabs(E_new - E_old)
-!   stop
-    if (iteration > 200) then
-      exit
-    endif
-  enddo
-  call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
-  call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
-  call save_wavefunction
-
-end
-
-subroutine set_generators_bitmasks_as_holes_and_particles
- implicit none
- integer :: i,k
- do k = 1, N_generators_bitmask
-  do i = 1, N_int
-   ! Pure single part 
-   generators_bitmask(i,1,1,k) = holes_operators(i,1)   ! holes for pure single exc alpha 
-   generators_bitmask(i,1,2,k) = particles_operators(i,1) ! particles for pure single exc alpha 
-   generators_bitmask(i,2,1,k) = holes_operators(i,2)   ! holes for pure single exc beta 
-   generators_bitmask(i,2,2,k) = particles_operators(i,2) ! particles for pure single exc beta 
-
-   ! Double excitation 
-   generators_bitmask(i,1,3,k) = holes_operators(i,1)   ! holes for first single exc alpha 
-   generators_bitmask(i,1,4,k) = particles_operators(i,1) ! particles for first single exc alpha 
-   generators_bitmask(i,2,3,k) = holes_operators(i,2)   ! holes for first single exc beta 
-   generators_bitmask(i,2,4,k) = particles_operators(i,2) ! particles for first single exc beta 
-
-   generators_bitmask(i,1,5,k) = holes_operators(i,1)   ! holes for second single exc alpha 
-   generators_bitmask(i,1,6,k) = particles_operators(i,1) ! particles for second single exc alpha 
-   generators_bitmask(i,2,5,k) = holes_operators(i,2)   ! holes for second single exc beta 
-   generators_bitmask(i,2,6,k) = particles_operators(i,2) ! particles for second single exc beta 
-
-  enddo
- enddo
- touch generators_bitmask
-
-
-
-end
diff --git a/plugins/MRCC_Utils_new/mrcc_utils.irp.f b/plugins/MRCC_Utils_new/mrcc_utils.irp.f
deleted file mode 100644
index d97696e5..00000000
--- a/plugins/MRCC_Utils_new/mrcc_utils.irp.f
+++ /dev/null
@@ -1,179 +0,0 @@
- BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
-&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states,psi_det_size) ] 
- implicit none
- BEGIN_DOC
- ! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
- END_DOC
- integer :: i,k
- double precision               :: ihpsi(N_states), hii
- integer :: i_ok
- i_ok = 0
- 
- do i=1,N_det_non_ref
-   call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
-       size(psi_ref_coef,1), n_states, ihpsi)
-   call i_h_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
-   do k=1,N_states
-     lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
-     if (dabs(ihpsi(k)).le.1.d-3) then
-       i_ok +=1
-       lambda_mrcc(k,i) = lambda_pert(k,i)
-     else
-       lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi(k)
-     endif
-   enddo
- enddo
- print*,'N_det_non_ref = ',N_det_non_ref
- print*,'Number of Perturbatively treated determinants = ',i_ok
- print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
-
-END_PROVIDER
-
-
-
-
-!BEGIN_PROVIDER [ double precision, delta_ij_non_ref, (N_det_non_ref, N_det_non_ref,N_states) ]
-!implicit none
-!BEGIN_DOC
-!! Dressing matrix in SD basis
-!END_DOC
-!delta_ij_non_ref = 0.d0
-!call H_apply_mrcc_simple(delta_ij_non_ref,N_det_non_ref)
-!END_PROVIDER
-
- BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ]
-&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ]
- implicit none
- BEGIN_DOC
- ! Dressing matrix in N_det basis
- END_DOC
- integer :: i,j,m
- delta_ij = 0.d0
- delta_ii = 0.d0
- call mrcc_dress(N_det_ref,N_det_non_ref,N_states,delta_ij,delta_ii)
- write(33,*)delta_ij
- write(34,*)delta_ii
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
- implicit none
- BEGIN_DOC
- ! Dressed H with Delta_ij
- END_DOC
- integer                        :: i, j,istate,ii,jj
- do istate = 1,N_states
-   do j=1,N_det
-     do i=1,N_det
-       h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j) 
-     enddo
-   enddo
-   do ii = 1, N_det_ref
-     i =idx_ref(ii)
-     h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
-    do jj = 1, N_det_non_ref
-     j =idx_non_ref(jj)
-     h_matrix_dressed(i,j,istate) += delta_ij(ii,jj,istate)
-     h_matrix_dressed(j,i,istate) += delta_ij(ii,jj,istate)
-    enddo
-   enddo 
- enddo
-END_PROVIDER
-
-
- BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
-&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
-&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
-   implicit none
-   BEGIN_DOC
-   ! Eigenvectors/values of the CI matrix
-   END_DOC
-   integer                        :: i,j
-   
-   do j=1,N_states_diag
-     do i=1,N_det
-       CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
-     enddo
-   enddo
-   
-   if (diag_algorithm == "Davidson") then
-     
-     integer                        :: istate
-     istate = 1
-     call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
-         size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,istate)
-     
-   else if (diag_algorithm == "Lapack") then
-     
-     double precision, allocatable  :: eigenvectors(:,:), eigenvalues(:)
-     allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
-     allocate (eigenvalues(N_det))
-     call lapack_diag(eigenvalues,eigenvectors,                      &
-         H_matrix_dressed,size(H_matrix_dressed,1),N_det)
-     CI_electronic_energy_dressed(:) = 0.d0
-     do i=1,N_det
-       CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
-     enddo
-     integer                        :: i_state
-     double precision               :: s2
-     i_state = 0
-     if (s2_eig) then
-       do j=1,N_det
-         call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
-         if(dabs(s2-expected_s2).le.0.3d0)then
-           i_state += 1
-           do i=1,N_det
-             CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
-           enddo
-           CI_electronic_energy_dressed(i_state) = eigenvalues(j)
-           CI_eigenvectors_s2_dressed(i_state) = s2
-         endif
-         if (i_state.ge.N_states_diag) then
-           exit
-         endif
-       enddo
-     else
-       do j=1,N_states_diag
-         call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
-         i_state += 1
-         do i=1,N_det
-           CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
-         enddo
-         CI_electronic_energy_dressed(i_state) = eigenvalues(j)
-         CI_eigenvectors_s2_dressed(i_state) = s2
-       enddo
-     endif
-     deallocate(eigenvectors,eigenvalues)
-   endif
-   
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
-  implicit none
-  BEGIN_DOC
-  ! N_states lowest eigenvalues of the dressed CI matrix
-  END_DOC
-  
-  integer                        :: j
-  character*(8)                  :: st
-  call write_time(output_determinants)
-  do j=1,N_states_diag
-    CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
-  enddo
-
-END_PROVIDER
-
-subroutine diagonalize_CI_dressed
-  implicit none
-  BEGIN_DOC
-!  Replace the coefficients of the CI states by the coefficients of the 
-!  eigenstates of the CI matrix
-  END_DOC
-  integer :: i,j
-  do j=1,N_states_diag
-    do i=1,N_det
-      psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
-    enddo
-  enddo
-  SOFT_TOUCH psi_coef 
-
-end
diff --git a/plugins/MRCC_Utils_new/tree_dependency.png b/plugins/MRCC_Utils_new/tree_dependency.png
deleted file mode 100644
index 500e5d43..00000000
Binary files a/plugins/MRCC_Utils_new/tree_dependency.png and /dev/null differ
diff --git a/plugins/Perturbation/NEEDED_CHILDREN_MODULES b/plugins/Perturbation/NEEDED_CHILDREN_MODULES
index e29a6721..eba3650e 100644
--- a/plugins/Perturbation/NEEDED_CHILDREN_MODULES
+++ b/plugins/Perturbation/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Properties Hartree_Fock
+Properties Hartree_Fock Davidson
diff --git a/plugins/Perturbation/README.rst b/plugins/Perturbation/README.rst
index 4bf62a2a..810a58e1 100644
--- a/plugins/Perturbation/README.rst
+++ b/plugins/Perturbation/README.rst
@@ -239,7 +239,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L3>`_
+`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L3>`_
   compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states.
@@ -250,7 +250,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L59>`_
+`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L60>`_
   compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
   .br
   for the various N_st states.
@@ -261,7 +261,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L353>`_
+`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L364>`_
   compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states, but with the CISD_SC2 energies and coefficients
@@ -272,7 +272,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L275>`_
+`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L285>`_
   compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states,
@@ -283,7 +283,7 @@ perturb_buffer_moller_plesset
   .br
   that can be repeated by repeating all the double excitations
   .br
-  : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
+  : you repeat all the correlation energy already taken into account in electronic_energy(1)
   .br
   that could be repeated to this determinant.
   .br
@@ -296,7 +296,7 @@ perturb_buffer_moller_plesset
   H_pert_diag = <HF|H|det_pert> c_pert
 
 
-`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L181>`_
+`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L190>`_
   compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states,
@@ -307,7 +307,7 @@ perturb_buffer_moller_plesset
   .br
   that can be repeated by repeating all the double excitations
   .br
-  : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
+  : you repeat all the correlation energy already taken into account in electronic_energy(1)
   .br
   that could be repeated to this determinant.
   .br
@@ -336,7 +336,7 @@ perturb_buffer_moller_plesset
   than pt2_max in absolute value
 
 
-`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_363#L120>`_
+`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L121>`_
   compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
   .br
   for the various n_st states.
@@ -347,7 +347,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L87>`_
+`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L77>`_
   Remove determinants with small contributions. N_states is assumed to be
   provided.
 
@@ -356,15 +356,15 @@ perturb_buffer_moller_plesset
   Undocumented
 
 
-`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L74>`_
+`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L64>`_
   Threshold to select determinants. Set by selection routines.
 
 
-`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L76>`_
+`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L66>`_
   Threshold to select determinants. Set by selection routines.
 
 
-`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L75>`_
+`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L65>`_
   Threshold to select determinants. Set by selection routines.
 
 
diff --git a/plugins/Perturbation/delta_rho_perturbation.irp.f b/plugins/Perturbation/delta_rho_perturbation.irp.f
deleted file mode 100644
index c95972a6..00000000
--- a/plugins/Perturbation/delta_rho_perturbation.irp.f
+++ /dev/null
@@ -1,77 +0,0 @@
-subroutine pt2_delta_rho_one_point(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st,minilist,idx_minilist,N_minilist)
-  use bitmasks
-  implicit none
-  integer, intent(in)            :: Nint,ndet,n_st
-  integer(bit_kind), intent(in)  :: det_pert(Nint,2)
-  double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag(N_st)
-  double precision               :: i_O1_psi_array(N_st)
-  double precision               :: i_H_psi_array(N_st)
-  
-  integer, intent(in)            :: N_minilist
-  integer, intent(in)            :: idx_minilist(0:N_det_selectors)
-  integer(bit_kind), intent(in)  :: minilist(Nint,2,N_det_selectors)
-  
-  BEGIN_DOC
-  ! compute the perturbatibe contribution to the Integrated Spin density at z = z_one point of one determinant
-  !
-  ! for the various n_st states, at various level of theory.
-  !
-  ! c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
-  !
-  ! e_2_pert(i) = c_pert(i) * <det_pert|O|psi(i)>
-  !
-  ! H_pert_diag(i) = c_pert(i)^2 * <det_pert|O|det_pert>
-  !
-  ! To get the contribution of the first order : 
-  !
-  ! <O_1> = sum(over i)  e_2_pert(i) 
-  !
-  ! To get the contribution of the diagonal elements of the second order : 
-  !
-  ! [ <O_0> + <O_1> + sum(over i)  H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
-  !
-  END_DOC
-  
-  integer                        :: i,j
-  double precision               :: diag_H_mat_elem,diag_o1_mat_elem_alpha_beta
-  integer                        :: exc(0:2,2,2)
-  integer                        :: degree
-  double precision               :: phase,delta_e,h,oii,diag_o1_mat_elem
-  integer                        :: h1,h2,p1,p2,s1,s2
-  ASSERT (Nint == N_int)
-  ASSERT (Nint > 0)
-
-! call get_excitation_degree(HF_bitmask,det_pert,degree,N_int)
-! if(degree.gt.degree_max_generators+1)then
-!  H_pert_diag = 0.d0
-!  e_2_pert = 0.d0
-!  c_pert = 0.d0
-!  return
-! endif
-  call i_O1_psi_alpha_beta(mo_integrated_delta_rho_one_point,det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_O1_psi_array)
-
-  !call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
-  call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
-
-  h   = diag_H_mat_elem(det_pert,Nint)
-  oii = diag_O1_mat_elem_alpha_beta(mo_integrated_delta_rho_one_point,det_pert,N_int)
-
-
-  do i =1,N_st
-    if(CI_electronic_energy(i)>h.and.CI_electronic_energy(i).ne.0.d0)then
-      c_pert(i) = -1.d0
-      e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
-    else if  (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
-        c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - h)
-        e_2_pert(i) = c_pert(i) * (i_O1_psi_array(i)+i_O1_psi_array(i) ) + c_pert(i) * c_pert(i) * oii
-        H_pert_diag(i) = c_pert(i) * (i_O1_psi_array(i)+i_O1_psi_array(i) )
-    else
-      c_pert(i) = -1.d0
-      e_2_pert(i) = -dabs(i_H_psi_array(i))
-      H_pert_diag(i) = c_pert(i) * i_O1_psi_array(i)
-    endif
-  enddo
-
-
-end
-
diff --git a/plugins/Perturbation/perturbation.template.f b/plugins/Perturbation/perturbation.template.f
index 7bb08c21..a445bec0 100644
--- a/plugins/Perturbation/perturbation.template.f
+++ b/plugins/Perturbation/perturbation.template.f
@@ -131,7 +131,6 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
 ! TODO OLD
 !        if(is_connected_to(buffer(1,1,i), microlist_gen(:,:,1:ptr_microlist_gen(1)-1), Nint, N_microlist_gen(0))) then
 ! TODO OLD
-        ASSERT ( N_microlist_gen(0) <= buffer_size)
         if(is_connected_to(buffer(1,1,i), microlist_gen(1,1,1), Nint, N_microlist_gen(0))) then
           cycle
         end if
diff --git a/plugins/Perturbation/pt2_equations.irp.f b/plugins/Perturbation/pt2_equations.irp.f
index e406cd03..66083f6f 100644
--- a/plugins/Perturbation/pt2_equations.irp.f
+++ b/plugins/Perturbation/pt2_equations.irp.f
@@ -345,6 +345,37 @@ subroutine pt2_epstein_nesbet_sc2 ($arguments)
   
 end
 
+subroutine pt2_dummy ($arguments)
+  use bitmasks
+  implicit none
+  $declarations
+  
+  BEGIN_DOC
+  ! Dummy perturbation to add all connected determinants.
+  END_DOC
+  
+  integer                        :: i,j
+  double precision               :: diag_H_mat_elem_fock, h
+  double precision               :: i_H_psi_array(N_st)
+  PROVIDE  selection_criterion
+
+  call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
+  
+  h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
+  do i =1,N_st
+    if (i_H_psi_array(i) /= 0.d0) then
+     c_pert(i) = i_H_psi_array(i) / (electronic_energy(i) - h)
+     H_pert_diag(i) = h*c_pert(i)*c_pert(i)
+     e_2_pert(i) = 1.d0
+    else
+      c_pert(i) = 0.d0
+      e_2_pert(i) = 0.d0
+      H_pert_diag(i) = 0.d0
+    endif
+  enddo
+  
+end
+
 
 
 SUBST [ arguments, declarations ]
diff --git a/plugins/Perturbation/tree_dependency.png b/plugins/Perturbation/tree_dependency.png
index dac64544..166e8035 100644
Binary files a/plugins/Perturbation/tree_dependency.png and b/plugins/Perturbation/tree_dependency.png differ
diff --git a/plugins/Properties/.gitignore b/plugins/Properties/.gitignore
index 1b17a42a..b2f0a113 100644
--- a/plugins/Properties/.gitignore
+++ b/plugins/Properties/.gitignore
@@ -1,23 +1,25 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
-IRPF90_temp
-IRPF90_man
-irpf90_entities
-tags
-irpf90.make
-Makefile
-Makefile.depend
-build.ninja
-.ninja_log
+# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
 .ninja_deps
-ezfio_interface.irp.f
-Ezfio_files
+.ninja_log
+AO_Basis
+Bitmask
 Determinants
+Electrons
+Ezfio_files
+IRPF90_man
+IRPF90_temp
+Integrals_Bielec
 Integrals_Monoelec
 MO_Basis
-Utils
-Pseudo
-Bitmask
-AO_Basis
-Electrons
+Makefile
+Makefile.depend
 Nuclei
-Integrals_Bielec
\ No newline at end of file
+Pseudo
+Utils
+ZMQ
+ezfio_interface.irp.f
+irpf90.make
+irpf90_entities
+print_hcc
+print_mulliken
+tags
\ No newline at end of file
diff --git a/plugins/Properties/README.rst b/plugins/Properties/README.rst
index cd92ba14..92882e0f 100644
--- a/plugins/Properties/README.rst
+++ b/plugins/Properties/README.rst
@@ -50,6 +50,18 @@ Documentation
   average_spread(3) = <psi_det|Z^2|psi_det>
 
 
+`conversion_factor_cm_1_hcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L85>`_
+  Conversion factor for the calculation of the hcc, according to the nuclear charge
+
+
+`conversion_factor_gauss_hcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L84>`_
+  Conversion factor for the calculation of the hcc, according to the nuclear charge
+
+
+`conversion_factor_mhz_hcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L83>`_
+  Conversion factor for the calculation of the hcc, according to the nuclear charge
+
+
 `delta_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L4>`_
   Undocumented
 
@@ -62,6 +74,16 @@ Documentation
   Computes <i|O1(alpha) -O1(beta)|i>
 
 
+`electronic_population_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L57>`_
+  spin population on the ao basis :
+  spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
+
+
+`electronic_population_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L58>`_
+  spin population on the ao basis :
+  spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
+
+
 `filter_connected_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/slater_rules_mono_electronic.irp.f#L240>`_
   Filters out the determinants that are not connected through PURE
   .br
@@ -82,6 +104,14 @@ Documentation
   and with the density is stored in  "density"
 
 
+`gross_orbital_product_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L76>`_
+  gross orbital product
+
+
+`gross_orbital_product_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L77>`_
+  gross orbital product
+
+
 `i_o1_j <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/slater_rules_mono_electronic.irp.f#L1>`_
   Returns <i|O1|j> where i and j are determinants
   and O1 is a ONE BODY OPERATOR
@@ -128,6 +158,18 @@ Documentation
   .br
 
 
+`iso_hcc_cm_1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L124>`_
+  isotropic hyperfine coupling constants among the various atoms
+
+
+`iso_hcc_gauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L123>`_
+  isotropic hyperfine coupling constants among the various atoms
+
+
+`iso_hcc_mhz <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L122>`_
+  isotropic hyperfine coupling constants among the various atoms
+
+
 `mo_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L184>`_
   .br
   array of the integrals needed of integrated_rho(alpha,z) - integrated_rho(beta,z) for z = z_one_point
@@ -135,10 +177,71 @@ Documentation
   .br
 
 
+`mulliken_densities_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L93>`_
+  .br
+
+
+`mulliken_densities_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L94>`_
+  .br
+
+
+`mulliken_spin_densities <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L44>`_
+  ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
+
+
 `n_z_pts <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L1>`_
   Undocumented
 
 
+`print_hcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L138>`_
+  Undocumented
+
+
+`print_hcc_main <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/print_hcc.irp.f#L1>`_
+  Undocumented
+
+
+`print_mulliken <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/print_mulliken.irp.f#L1>`_
+  Undocumented
+
+
+`print_mulliken_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L110>`_
+  Undocumented
+
+
+`spin_density_at_nucleous <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L1>`_
+  value of the spin density at each nucleus
+
+
+`spin_density_at_nucleous_contrib_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L53>`_
+  value of the spin density at each nucleus
+
+
+`spin_density_at_nucleous_contrib_mo_test <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L54>`_
+  value of the spin density at each nucleus
+
+
+`spin_density_at_nucleous_contrib_per_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L22>`_
+  value of the spin density at each nucleus
+
+
+`spin_density_at_nucleous_from_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/hyperfine_constants.irp.f#L21>`_
+  value of the spin density at each nucleus
+
+
+`spin_gross_orbital_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L29>`_
+  gross orbital product for the spin population
+
+
+`spin_population <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L2>`_
+  spin population on the ao basis :
+  spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
+
+
+`spin_population_angular_momentum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/mulliken.irp.f#L17>`_
+  Undocumented
+
+
 `test_average_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/routines_test.irp.f#L3>`_
   Undocumented
 
diff --git a/plugins/Properties/tree_dependency.png b/plugins/Properties/tree_dependency.png
index 1ba8d487..bab94f08 100644
Binary files a/plugins/Properties/tree_dependency.png and b/plugins/Properties/tree_dependency.png differ
diff --git a/plugins/Psiref_CAS/.gitignore b/plugins/Psiref_CAS/.gitignore
index d98a4abc..69ebdc69 100644
--- a/plugins/Psiref_CAS/.gitignore
+++ b/plugins/Psiref_CAS/.gitignore
@@ -6,24 +6,20 @@ Bitmask
 Determinants
 Electrons
 Ezfio_files
-Generators_full
-Hartree_Fock
 IRPF90_man
 IRPF90_temp
 Integrals_Bielec
 Integrals_Monoelec
-MOGuess
 MO_Basis
 Makefile
 Makefile.depend
 Nuclei
-Perturbation
-Properties
 Pseudo
-Selectors_full
+Psiref_Utils
 Utils
+ZMQ
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities
-mrcc_general
+overwrite_with_cas
 tags
\ No newline at end of file
diff --git a/plugins/Psiref_CAS/NEEDED_CHILDREN_MODULES b/plugins/Psiref_CAS/NEEDED_CHILDREN_MODULES
index 7e790003..107c1643 100644
--- a/plugins/Psiref_CAS/NEEDED_CHILDREN_MODULES
+++ b/plugins/Psiref_CAS/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Psiref_Utils
+Psiref_Utils Davidson
diff --git a/plugins/Psiref_CAS/README.rst b/plugins/Psiref_CAS/README.rst
index 1715049a..5d511317 100644
--- a/plugins/Psiref_CAS/README.rst
+++ b/plugins/Psiref_CAS/README.rst
@@ -75,6 +75,10 @@ Documentation
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
 
 
+`overwrite_w_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/overwrite_with_cas.irp.f#L1>`_
+  Undocumented
+
+
 `psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L3>`_
   CAS wave function, defined from the application of the CAS bitmask on the
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
@@ -85,10 +89,14 @@ Documentation
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
 
 
-`psi_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L30>`_
+`psi_ref_coef_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L29>`_
+  1/psi_ref_coef
+
+
+`psi_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L45>`_
   Projection of the CAS wave function on the restart wave function.
 
 
-`psi_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L29>`_
+`psi_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L44>`_
   Projection of the CAS wave function on the restart wave function.
 
diff --git a/plugins/Psiref_CAS/overwrite_with_cas.irp.f b/plugins/Psiref_CAS/overwrite_with_cas.irp.f
index 4d3d217d..d3ced1d1 100644
--- a/plugins/Psiref_CAS/overwrite_with_cas.irp.f
+++ b/plugins/Psiref_CAS/overwrite_with_cas.irp.f
@@ -1,3 +1,5 @@
 program overwrite_w_cas
+  read_wf = .True.
+  TOUCH read_wf
   call extract_ref
 end
diff --git a/plugins/Psiref_CAS/tree_dependency.png b/plugins/Psiref_CAS/tree_dependency.png
index 1a922bdc..5e496a28 100644
Binary files a/plugins/Psiref_CAS/tree_dependency.png and b/plugins/Psiref_CAS/tree_dependency.png differ
diff --git a/plugins/Psiref_Utils/README.rst b/plugins/Psiref_Utils/README.rst
index c30cdb11..35232d23 100644
--- a/plugins/Psiref_Utils/README.rst
+++ b/plugins/Psiref_Utils/README.rst
@@ -119,6 +119,17 @@ Documentation
   Reference determinants sorted to accelerate the search of a random determinant in the wave
   function.
 
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
+* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
+
 Documentation
 =============
 .. Do not edit this section It was auto-generated
@@ -129,14 +140,6 @@ Documentation
   Undocumented
 
 
-`abort_all <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/abort.irp.f#L1>`_
-  If True, all the calculation is aborted
-
-
-`abort_here <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/abort.irp.f#L11>`_
-  If True, all the calculation is aborted
-
-
 `add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L306>`_
   Add two polynomials
   D(t) =! D(t) +( B(t)+C(t))
@@ -151,11 +154,11 @@ Documentation
   Compute 1st dimension such that it is aligned for vectorization.
 
 
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L168>`_
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L283>`_
   Apply the rotation found by find_rotation
 
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L380>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L382>`_
   Undocumented
 
 
@@ -178,10 +181,6 @@ Documentation
   Binomial coefficients
 
 
-`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/abort.irp.f#L30>`_
-  What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
-
-
 `dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L138>`_
   Undocumented
 
@@ -224,6 +223,10 @@ Documentation
   Undocumented
 
 
+`extract_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/extract_ref.irp.f#L1>`_
+  Replaces the total wave function by the normalized projection on the reference
+
+
 `f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L408>`_
   function that calculates the following integral
   \int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
@@ -237,7 +240,7 @@ Documentation
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L149>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L264>`_
   Find A.C = B
 
 
@@ -263,11 +266,11 @@ Documentation
   Undocumented
 
 
-`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L182>`_
+`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L225>`_
   Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
 
 
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L95>`_
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L210>`_
   Find C = A^-1
 
 
@@ -302,7 +305,7 @@ Documentation
   Undocumented
 
 
-`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L116>`_
+`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L157>`_
   Undocumented
 
 
@@ -387,7 +390,7 @@ Documentation
   been done going from psi_ref to psi_non_ref
 
 
-`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L323>`_
+`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L327>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -412,14 +415,14 @@ Documentation
   contains the new order of the elements.
 
 
-`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L163>`_
+`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L165>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L643>`_
+`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L651>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -444,14 +447,14 @@ Documentation
   contains the new order of the elements.
 
 
-`idx_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L20>`_
+`idx_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L61>`_
   Set of determinants which are not part of the reference, defined from the application
   of the reference bitmask on the determinants.
   idx_non_ref gives the indice of the determinant in psi_det.
   idx_non_ref_rev gives the reverse.
 
 
-`idx_non_ref_rev <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
+`idx_non_ref_rev <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L62>`_
   Set of determinants which are not part of the reference, defined from the application
   of the reference bitmask on the determinants.
   idx_non_ref gives the indice of the determinant in psi_det.
@@ -532,21 +535,21 @@ Documentation
   1/i
 
 
-`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L3>`_
+`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L3>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_450#L483>`_
+`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L489>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L168>`_
+`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L211>`_
   True if the determinant ``det`` is in the wave function
 
 
@@ -568,7 +571,7 @@ Documentation
   contains the new order of the elements.
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L247>`_
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L362>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -579,7 +582,7 @@ Documentation
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L310>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L425>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -590,7 +593,7 @@ Documentation
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L180>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L295>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -601,7 +604,7 @@ Documentation
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L376>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L491>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -616,19 +619,23 @@ Documentation
   n!
 
 
+`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L406>`_
+  Transform to lower case
+
+
 `multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L264>`_
   Multiply two polynomials
   D(t) =! D(t) +( B(t)*C(t))
 
 
-`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L22>`_
+`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L63>`_
   Set of determinants which are not part of the reference, defined from the application
   of the reference bitmask on the determinants.
   idx_non_ref gives the indice of the determinant in psi_det.
   idx_non_ref_rev gives the reverse.
 
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L356>`_
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L358>`_
   Normalizes vector u
   u is expected to be aligned in memory.
 
@@ -637,8 +644,26 @@ Documentation
   Number of current OpenMP threads
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L1>`_
-  Compute C_new=C_old.S^-1/2 canonical orthogonalization.
+`ortho_canonical <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L45>`_
+  Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
+  .br
+  overlap : overlap matrix
+  .br
+  LDA : leftmost dimension of overlap array
+  .br
+  N : Overlap matrix is NxN (array is (LDA,N) )
+  .br
+  C : Coefficients of the vectors to orthogonalize. On exit,
+  orthogonal vectors
+  .br
+  LDC : leftmost dimension of C
+  .br
+  m : Coefficients matrix is MxN, ( array is (LDC,N) )
+  .br
+
+
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L128>`_
+  Compute C_new=C_old.S^-1/2 orthogonalization.
   .br
   overlap : overlap matrix
   .br
@@ -708,46 +733,54 @@ Documentation
   Current status for displaying progress bars. Global variable.
 
 
-`psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L128>`_
+`psi_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L59>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  idx_non_ref_rev gives the reverse.
+
+
+`psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L60>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  idx_non_ref_rev gives the reverse.
+
+
+`psi_non_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L103>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  But this is with respect to the restart wave function.
+
+
+`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L145>`_
+  Reference determinants sorted to accelerate the search of a random determinant in the wave
+  function.
+
+
+`psi_non_ref_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L46>`_
+  Transposed psi_non_ref_coef
+
+
+`psi_non_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L102>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  But this is with respect to the restart wave function.
+
+
+`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L144>`_
+  Reference determinants sorted to accelerate the search of a random determinant in the wave
+  function.
+
+
+`psi_ref_coef_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L169>`_
   Undocumented
 
 
-`psi_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L18>`_
-  Set of determinants which are not part of the reference, defined from the application
-  of the reference bitmask on the determinants.
-  idx_non_ref gives the indice of the determinant in psi_det.
-  idx_non_ref_rev gives the reverse.
-
-
-`psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L19>`_
-  Set of determinants which are not part of the reference, defined from the application
-  of the reference bitmask on the determinants.
-  idx_non_ref gives the indice of the determinant in psi_det.
-  idx_non_ref_rev gives the reverse.
-
-
-`psi_non_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L62>`_
-  Set of determinants which are not part of the reference, defined from the application
-  of the reference bitmask on the determinants.
-  idx_non_ref gives the indice of the determinant in psi_det.
-  But this is with respect to the restart wave function.
-
-
-`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L104>`_
-  Reference determinants sorted to accelerate the search of a random determinant in the wave
-  function.
-
-
-`psi_non_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L61>`_
-  Set of determinants which are not part of the reference, defined from the application
-  of the reference bitmask on the determinants.
-  idx_non_ref gives the indice of the determinant in psi_det.
-  But this is with respect to the restart wave function.
-
-
-`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L103>`_
-  Reference determinants sorted to accelerate the search of a random determinant in the wave
-  function.
+`psi_ref_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L30>`_
+  Normalized coefficients of the reference
 
 
 `psi_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L5>`_
@@ -755,11 +788,15 @@ Documentation
   function.
 
 
-`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L147>`_
+`psi_ref_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L17>`_
+  Transposed psi_ref_coef
+
+
+`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L190>`_
   Undocumented
 
 
-`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L129>`_
+`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L170>`_
   Undocumented
 
 
@@ -772,6 +809,10 @@ Documentation
   Recenter two polynomials
 
 
+`ref_hamiltonian_matrix <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L310>`_
+  H matrix in the Reference space
+
+
 `rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L436>`_
   .. math::
   .br
@@ -819,7 +860,7 @@ Documentation
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L433>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L548>`_
   Undocumented
 
 
@@ -837,11 +878,16 @@ Documentation
   Stop the progress bar
 
 
-`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/abort.irp.f#L19>`_
-  What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
+`svd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L1>`_
+  Compute A = U.D.Vt
+  .br
+  LDx : leftmost dimension of x
+  .br
+  Dimsneion of A is m x n
+  .br
 
 
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L325>`_
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L326>`_
   Compute <u|u>
 
 
diff --git a/plugins/Psiref_Utils/tree_dependency.png b/plugins/Psiref_Utils/tree_dependency.png
index 20482ad2..c527d617 100644
Binary files a/plugins/Psiref_Utils/tree_dependency.png and b/plugins/Psiref_Utils/tree_dependency.png differ
diff --git a/plugins/QmcChem/NEEDED_CHILDREN_MODULES b/plugins/QmcChem/NEEDED_CHILDREN_MODULES
index aae89501..34de8ddb 100644
--- a/plugins/QmcChem/NEEDED_CHILDREN_MODULES
+++ b/plugins/QmcChem/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Determinants
+Determinants Davidson
diff --git a/plugins/QmcChem/dressed_dmc.irp.f b/plugins/QmcChem/dressed_dmc.irp.f
index 0a48e871..803e55dc 100644
--- a/plugins/QmcChem/dressed_dmc.irp.f
+++ b/plugins/QmcChem/dressed_dmc.irp.f
@@ -57,7 +57,7 @@ program dressed_dmc
   enddo
 
 
-  call davidson_diag_hjj(psi_det,psi_coef,H_jj,energies,size(psi_coef,1),N_det,N_states,N_int,6)
+  call davidson_diag_hjj(psi_det,psi_coef,H_jj,energies,size(psi_coef,1),N_det,N_states,N_states_diag,N_int,6)
 
   call save_wavefunction
   call write_spindeterminants
diff --git a/plugins/Selectors_full/README.rst b/plugins/Selectors_full/README.rst
index 795234b4..393e9421 100644
--- a/plugins/Selectors_full/README.rst
+++ b/plugins/Selectors_full/README.rst
@@ -165,35 +165,22 @@ Documentation
   Determinants on which we apply <i|H|psi> for perturbation.
 
 
-`psi_selectors_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L64>`_
-  Determinants on which we apply <i|H|j>.
-  They are sorted by the 3 highest electrons in the alpha part,
-  then by the 3 highest electrons in the beta part to accelerate
-  the research of connected determinants.
-
-
 `psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L31>`_
   Determinants on which we apply <i|H|psi> for perturbation.
 
 
-`psi_selectors_coef_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L65>`_
-  Determinants on which we apply <i|H|j>.
-  They are sorted by the 3 highest electrons in the alpha part,
-  then by the 3 highest electrons in the beta part to accelerate
-  the research of connected determinants.
-
-
 `psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L51>`_
   Diagonal elements of the H matrix for each selectors
 
 
-`psi_selectors_next_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L66>`_
-  Determinants on which we apply <i|H|j>.
-  They are sorted by the 3 highest electrons in the alpha part,
-  then by the 3 highest electrons in the beta part to accelerate
-  the research of connected determinants.
-
-
 `psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L3>`_
   Undocumented
 
+
+`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L43>`_
+  Get the wave function from the qp_run scheduler
+
+
+`zmq_put_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L1>`_
+  Put the wave function on the qp_run scheduler
+
diff --git a/plugins/Selectors_full/selectors.irp.f b/plugins/Selectors_full/selectors.irp.f
index 826dcc4b..27036f33 100644
--- a/plugins/Selectors_full/selectors.irp.f
+++ b/plugins/Selectors_full/selectors.irp.f
@@ -6,25 +6,27 @@ BEGIN_PROVIDER [ integer, psi_selectors_size ]
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer, N_det_selectors]
- implicit none
- BEGIN_DOC
- ! For Single reference wave functions, the number of selectors is 1 : the
- ! Hartree-Fock determinant
- END_DOC
- integer :: i
- double precision :: norm
- call write_time(output_determinants)
- norm = 0.d0
- N_det_selectors = N_det
- do i=1,N_det
-   norm = norm + psi_average_norm_contrib_sorted(i)
-   if (norm > threshold_selectors) then
-     N_det_selectors = i-1
-     exit
-   endif
- enddo
- N_det_selectors = max(N_det_selectors,1)
- call write_int(output_determinants,N_det_selectors,'Number of selectors')
+  implicit none
+  BEGIN_DOC
+  ! For Single reference wave functions, the number of selectors is 1 : the
+  ! Hartree-Fock determinant
+  END_DOC
+  integer                        :: i
+  double precision               :: norm, norm_max
+  call write_time(output_determinants)
+  N_det_selectors = N_det_generators
+  if (threshold_generators < 1.d0) then
+    norm = 0.d0
+    do i=1,N_det
+      norm = norm + psi_average_norm_contrib_sorted(i)
+      if (norm > threshold_selectors) then
+        N_det_selectors = i-1
+        exit
+      endif
+    enddo
+    N_det_selectors = max(N_det_selectors,N_det_generators)
+  endif
+  call write_int(output_determinants,N_det_selectors,'Number of selectors')
 END_PROVIDER
 
  BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
@@ -48,7 +50,21 @@ END_PROVIDER
   enddo
 END_PROVIDER
 
- BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ]
+BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]
+  implicit none
+  BEGIN_DOC
+  ! Transposed psi_selectors
+  END_DOC
+  integer                        :: i,k
+
+  do i=1,N_det_selectors
+    do k=1,N_states
+      psi_selectors_coef_transp(k,i) = psi_selectors_coef(i,k) 
+    enddo
+  enddo
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ]
   implicit none
   BEGIN_DOC
   ! Diagonal elements of the H matrix for each selectors 
@@ -58,6 +74,6 @@ END_PROVIDER
   do i = 1, N_det_selectors
    psi_selectors_diag_h_mat(i) = diag_H_mat_elem(psi_selectors(1,1,i),N_int)
   enddo
- END_PROVIDER
+END_PROVIDER
 
 
diff --git a/plugins/Selectors_full/tree_dependency.png b/plugins/Selectors_full/tree_dependency.png
index f49b2e9a..66b2e88a 100644
Binary files a/plugins/Selectors_full/tree_dependency.png and b/plugins/Selectors_full/tree_dependency.png differ
diff --git a/plugins/Selectors_full/zmq.irp.f b/plugins/Selectors_full/zmq.irp.f
index 952e5c06..8046212b 100644
--- a/plugins/Selectors_full/zmq.irp.f
+++ b/plugins/Selectors_full/zmq.irp.f
@@ -1,4 +1,4 @@
-subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id)
+subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id, energy, size_energy)
   use f77_zmq
   implicit none
   BEGIN_DOC
@@ -6,6 +6,8 @@ subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id)
   END_DOC
   integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
   integer, intent(in)            :: worker_id
+  integer, intent(in)            :: size_energy
+  double precision, intent(out)  :: energy(size_energy)
   integer                        :: rc
   character*(256)                :: msg
 
@@ -23,9 +25,15 @@ subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id)
     stop 'error'
   endif
 
-  rc = f77_zmq_send(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,0)
+  rc = f77_zmq_send(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)
   if (rc /= psi_det_size*N_states*8) then
-    print *, 'f77_zmq_send(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,0)'
+    print *, 'f77_zmq_send(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)'
+    stop 'error'
+  endif
+
+  rc = f77_zmq_send(zmq_to_qp_run_socket,energy,size_energy*8,0)
+  if (rc /= size_energy*8) then
+    print *, 'f77_zmq_send(zmq_to_qp_run_socket,energy,size_energy*8,0)'
     stop 'error'
   endif
 
@@ -40,7 +48,7 @@ end
 
 
 
-subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id)
+subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
   use f77_zmq
   implicit none
   BEGIN_DOC
@@ -48,6 +56,8 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id)
   END_DOC
   integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
   integer, intent(in)            :: worker_id
+  integer, intent(in)            :: size_energy
+  double precision, intent(out)  :: energy(size_energy)
   integer                        :: rc
   character*(64)                 :: msg
 
@@ -69,7 +79,7 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id)
   integer :: N_states_read, N_det_read, psi_det_size_read
   integer :: N_det_selectors_read, N_det_generators_read
   read(msg(14:rc),*) rc, N_states_read, N_det_read, psi_det_size_read, &
-    N_det_selectors_read, N_det_generators_read
+    N_det_generators_read, N_det_selectors_read
   if (rc /= worker_id) then
     print *,  'Wrong worker ID'
     stop 'error'
@@ -86,19 +96,27 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id)
     stop 'error'
   endif
 
-  rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,0)
+  rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)
   if (rc /= psi_det_size*N_states*8) then
-    print *, '77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,0)'
+    print *, '77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)'
+    stop 'error'
+  endif
+  TOUCH psi_det psi_coef
+
+  rc = f77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)
+  if (rc /= size_energy*8) then
+    print *, '77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)'
     stop 'error'
   endif
 
   if (N_det_generators_read > 0) then
     N_det_generators = N_det_generators_read
+    TOUCH N_det_generators
   endif
   if (N_det_selectors_read > 0) then
     N_det_selectors  = N_det_selectors_read
+    TOUCH N_det_selectors
   endif
-  SOFT_TOUCH psi_det psi_coef N_det_selectors N_det_generators
 
 end
 
diff --git a/plugins/Selectors_no_sorted/README.rst b/plugins/Selectors_no_sorted/README.rst
index 361b5845..1170123a 100644
--- a/plugins/Selectors_no_sorted/README.rst
+++ b/plugins/Selectors_no_sorted/README.rst
@@ -185,3 +185,165 @@ Needed Modules
 
 * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
 
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
+
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L28>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L33>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L4>`_
+  degree of excitation respect to Hartree Fock for the wave function
+  .br
+  for the all the selectors determinants
+  .br
+  double_index_selectors = list of the index of the double excitations
+  .br
+  n_double_selectors = number of double excitations in the selectors determinants
+
+
+`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L34>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L31>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L35>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L3>`_
+  degree of excitation respect to Hartree Fock for the wave function
+  .br
+  for the all the selectors determinants
+  .br
+  double_index_selectors = list of the index of the double excitations
+  .br
+  n_double_selectors = number of double excitations in the selectors determinants
+
+
+`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L32>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L29>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L30>`_
+  energy of correlation per determinant respect to the Hartree Fock determinant
+  .br
+  for the all the double excitations in the selectors determinants
+  .br
+  E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
+  .br
+  E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
+  .br
+  coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L10>`_
+  For Single reference wave functions, the number of selectors is 1 : the
+  Hartree-Fock determinant
+
+
+`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/e_corr_selectors.irp.f#L5>`_
+  degree of excitation respect to Hartree Fock for the wave function
+  .br
+  for the all the selectors determinants
+  .br
+  double_index_selectors = list of the index of the double excitations
+  .br
+  n_double_selectors = number of double excitations in the selectors determinants
+
+
+`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L26>`_
+  Determinants on which we apply <i|H|psi> for perturbation.
+
+
+`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L27>`_
+  Determinants on which we apply <i|H|psi> for perturbation.
+
+
+`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L47>`_
+  Diagonal elements of the H matrix for each selectors
+
+
+`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L5>`_
+  Undocumented
+
diff --git a/plugins/mrcepa0/EZFIO.cfg b/plugins/mrcepa0/EZFIO.cfg
new file mode 100644
index 00000000..d792390d
--- /dev/null
+++ b/plugins/mrcepa0/EZFIO.cfg
@@ -0,0 +1,33 @@
+[lambda_type]
+type: Positive_int
+doc: lambda type 
+interface: ezfio,provider,ocaml
+default: 0
+
+[energy]
+type: double precision
+doc: Calculated energy
+interface: ezfio
+
+[energy_pt2]
+type: double precision
+doc: Calculated energy with PT2 contribution
+interface: ezfio
+
+[energy]
+type: double precision
+doc: Calculated energy
+interface: ezfio
+
+[thresh_dressed_ci]
+type: Threshold
+doc: Threshold on the convergence of the dressed CI energy
+interface: ezfio,provider,ocaml
+default: 1.e-4
+
+[n_it_max_dressed_ci]
+type: Strictly_positive_int
+doc: Maximum number of dressed CI iterations
+interface: ezfio,provider,ocaml
+default: 10
+
diff --git a/plugins/MRCC_CASSD/NEEDED_CHILDREN_MODULES b/plugins/mrcepa0/NEEDED_CHILDREN_MODULES
similarity index 91%
rename from plugins/MRCC_CASSD/NEEDED_CHILDREN_MODULES
rename to plugins/mrcepa0/NEEDED_CHILDREN_MODULES
index a8404d62..8b6c5a18 100644
--- a/plugins/MRCC_CASSD/NEEDED_CHILDREN_MODULES
+++ b/plugins/mrcepa0/NEEDED_CHILDREN_MODULES
@@ -1 +1 @@
-Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils
+Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ
diff --git a/plugins/mrcepa0/README.rst b/plugins/mrcepa0/README.rst
new file mode 100644
index 00000000..997d005e
--- /dev/null
+++ b/plugins/mrcepa0/README.rst
@@ -0,0 +1,12 @@
+=======
+mrcepa0
+=======
+
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f
new file mode 100644
index 00000000..8df7e91a
--- /dev/null
+++ b/plugins/mrcepa0/dressing.irp.f
@@ -0,0 +1,1004 @@
+use bitmasks
+
+
+
+ BEGIN_PROVIDER [ double precision, delta_ij_mrcc, (N_states,N_det_non_ref,N_det_ref) ]
+&BEGIN_PROVIDER [ double precision, delta_ii_mrcc, (N_states, N_det_ref) ]
+  use bitmasks
+  implicit none
+  integer :: gen, h, p, n, t, i, h1, h2, p1, p2, s1, s2, iproc
+  integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
+  integer(bit_kind),allocatable :: buf(:,:,:)
+  logical :: ok
+  logical, external :: detEq
+  
+  delta_ij_mrcc = 0d0
+  delta_ii_mrcc = 0d0
+  print *, "Dij", dij(1,1,1)
+  provide hh_shortcut psi_det_size! lambda_mrcc
+  !$OMP PARALLEL DO default(none)  schedule(dynamic) &
+  !$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
+  !$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc) &
+  !$OMP private(h, n, mask, omask, buf, ok, iproc)
+  do gen= 1, N_det_generators
+    allocate(buf(N_int, 2, N_det_non_ref))
+    iproc = omp_get_thread_num() + 1
+    if(mod(gen, 1000) == 0) print *, "mrcc ", gen, "/", N_det_generators
+    do h=1, hh_shortcut(0)
+      call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
+      if(.not. ok) cycle
+      omask = 0_bit_kind
+      if(hh_exists(1, h) /= 0) omask = mask
+      n = 1
+      do p=hh_shortcut(h), hh_shortcut(h+1)-1
+        call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
+        if(ok) n = n + 1
+        if(n > N_det_non_ref) stop "MRCC..."
+      end do
+      n = n - 1
+
+      if(n /= 0) call mrcc_part_dress(delta_ij_mrcc, delta_ii_mrcc,gen,n,buf,N_int,omask)
+
+    end do
+    deallocate(buf)
+  end do
+  !$OMP END PARALLEL DO
+END_PROVIDER
+
+
+! subroutine blit(b1, b2)
+!   double precision :: b1(N_states,N_det_non_ref,N_det_ref), b2(N_states,N_det_non_ref,N_det_ref)
+!   b1 = b1 + b2
+! end subroutine
+
+
+subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffer,Nint,key_mask)
+ use bitmasks
+ implicit none
+
+  integer, intent(in)            :: i_generator,n_selected, Nint
+  double precision, intent(inout) :: delta_ij_(N_states,N_det_non_ref,N_det_ref)
+  double precision, intent(inout) :: delta_ii_(N_states,N_det_ref)
+
+  integer(bit_kind), intent(in)  :: det_buffer(Nint,2,n_selected)
+  integer                        :: i,j,k,l,m
+  integer,allocatable            :: idx_alpha(:), degree_alpha(:)
+  logical                        :: good, fullMatch
+
+  integer(bit_kind),allocatable  :: tq(:,:,:)
+  integer                        :: N_tq, c_ref ,degree
+
+  double precision               :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
+  double precision, allocatable  :: dIa_hla(:,:)
+  double precision               :: haj, phase, phase2
+  double precision               :: f(N_states), ci_inv(N_states)
+  integer                        :: exc(0:2,2,2)
+  integer                        :: h1,h2,p1,p2,s1,s2
+  integer(bit_kind)              :: tmp_det(Nint,2)
+  integer                        :: iint, ipos
+  integer                        :: i_state, k_sd, l_sd, i_I, i_alpha
+  
+  integer(bit_kind),allocatable  :: miniList(:,:,:)
+  integer(bit_kind),intent(in)   :: key_mask(Nint, 2)
+  integer,allocatable            :: idx_miniList(:)
+  integer                        :: N_miniList, ni, leng
+  double precision, allocatable  :: hij_cache(:)
+  
+  integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
+  integer, allocatable           :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
+  integer :: mobiles(2), smallerlist
+  logical, external :: detEq, is_generable
+  !double precision, external :: get_dij, get_dij_index
+  
+
+  leng = max(N_det_generators, N_det_non_ref)
+  allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref))
+  allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
+  !create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
+  call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
+  
+!   if(fullMatch) then
+!     return
+!   end if
+  
+  allocate(ptr_microlist(0:mo_tot_num*2+1),  &
+      N_microlist(0:mo_tot_num*2) )
+  allocate(   microlist(Nint,2,N_minilist*4),               &
+    idx_microlist(N_minilist*4))
+  
+  if(key_mask(1,1) /= 0) then
+    call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
+    call filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
+  else
+    call filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
+  end if
+  
+  
+  
+  deallocate(microlist, idx_microlist)
+  
+  allocate (dIa_hla(N_states,N_det_non_ref))
+  
+  ! |I>
+  
+  ! |alpha>
+  
+  if(N_tq > 0) then
+    call create_minilist(key_mask, psi_non_ref, miniList, idx_minilist, N_det_non_ref, N_minilist, Nint)
+    if(N_minilist == 0) return
+    
+    
+    if(key_mask(1,1) /= 0) then !!!!!!!!!!! PAS GENERAL !!!!!!!!!
+      allocate(microlist_zero(Nint,2,N_minilist), idx_microlist_zero(N_minilist))
+      
+      allocate(   microlist(Nint,2,N_minilist*4),               &
+        idx_microlist(N_minilist*4))
+      call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
+      
+      
+      do i=0,mo_tot_num*2
+        do k=ptr_microlist(i),ptr_microlist(i+1)-1
+          idx_microlist(k) = idx_minilist(idx_microlist(k))
+        end do
+      end do
+      
+      do l=1,N_microlist(0)
+        do k=1,Nint
+          microlist_zero(k,1,l) = microlist(k,1,l)
+          microlist_zero(k,2,l) = microlist(k,2,l)
+        enddo
+        idx_microlist_zero(l) = idx_microlist(l)
+      enddo
+    end if
+  end if
+      
+ 
+  do i_alpha=1,N_tq
+   if(key_mask(1,1) /= 0) then
+      call getMobiles(tq(1,1,i_alpha), key_mask, mobiles, Nint) 
+      
+      if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
+        smallerlist = mobiles(1)
+      else
+        smallerlist = mobiles(2)
+      end if
+      
+    
+      do l=0,N_microlist(smallerlist)-1
+        microlist_zero(:,:,ptr_microlist(1) + l) = microlist(:,:,ptr_microlist(smallerlist) + l)
+        idx_microlist_zero(ptr_microlist(1) + l) = idx_microlist(ptr_microlist(smallerlist) + l)
+      end do
+      
+      call get_excitation_degree_vector(microlist_zero,tq(1,1,i_alpha),degree_alpha,Nint,N_microlist(smallerlist)+N_microlist(0),idx_alpha)
+      do j=1,idx_alpha(0)
+        idx_alpha(j) = idx_microlist_zero(idx_alpha(j))
+      end do
+      
+    else
+      call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
+      do j=1,idx_alpha(0)
+        idx_alpha(j) = idx_miniList(idx_alpha(j))
+      end do
+    end if
+    
+    
+    do l_sd=1,idx_alpha(0)
+      k_sd = idx_alpha(l_sd)
+      call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd))
+    enddo
+    ! |I>
+    do i_I=1,N_det_ref
+      ! Find triples and quadruple grand parents
+      call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree,Nint)
+      if (degree > 4) then
+        cycle
+      endif
+      
+      do i_state=1,N_states
+        dIa(i_state) = 0.d0
+      enddo
+      
+      ! <I|  <>  |alpha>
+      do k_sd=1,idx_alpha(0)
+        ! Loop if lambda == 0
+        logical                        :: loop
+!         loop = .True.
+!         do i_state=1,N_states
+!           if (lambda_mrcc(i_state,idx_alpha(k_sd)) /= 0.d0) then
+!             loop = .False.
+!             exit
+!           endif
+!         enddo
+!         if (loop) then
+!           cycle
+!         endif
+        
+        call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
+        if (degree > 2) then
+          cycle
+        endif
+        
+        ! <I| /k\ |alpha>
+        ! <I|H|k>
+        !hIk = hij_mrcc(idx_alpha(k_sd),i_I)
+        !         call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk)
+        
+        do i_state=1,N_states
+          dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state)
+          !dIk(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(k_sd)), N_int) !!hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
+          !dIk(i_state) = psi_non_ref_coef(idx_alpha(k_sd), i_state) / psi_ref_coef(i_I, i_state)
+        enddo
+        
+        
+        ! |l> = Exc(k -> alpha) |I>
+        call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
+        call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
+        do k=1,N_int
+          tmp_det(k,1) = psi_ref(k,1,i_I)
+          tmp_det(k,2) = psi_ref(k,2,i_I)
+        enddo
+        logical :: ok
+        call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint)
+        if(.not. ok) cycle
+        
+        ! <I| \l/ |alpha>
+        do i_state=1,N_states
+          dka(i_state) = 0.d0
+        enddo
+        do l_sd=k_sd+1,idx_alpha(0)
+          call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
+          if (degree == 0) then
+            
+!             loop = .True.
+!             do i_state=1,N_states
+!               if (lambda_mrcc(i_state,idx_alpha(l_sd)) /= 0.d0) then
+!                 loop = .False.
+!                 exit
+!               endif
+!             enddo
+            loop = .false.
+            if (.not.loop) then
+              call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
+              hIl = hij_mrcc(idx_alpha(l_sd),i_I)
+!                             call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
+              do i_state=1,N_states
+                dka(i_state) = dij(i_I, idx_alpha(l_sd), i_state) * phase * phase2
+                !dka(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(l_sd)), N_int) * phase * phase2 !hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
+                !dka(i_state) = psi_non_ref_coef(idx_alpha(l_sd), i_state) / psi_ref_coef(i_I, i_state) * phase * phase2 
+              enddo
+            endif
+
+            exit
+          endif
+        enddo
+        do i_state=1,N_states
+          dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
+        enddo
+      enddo
+     
+      do i_state=1,N_states
+        ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state)
+      enddo
+      do l_sd=1,idx_alpha(0)
+        k_sd = idx_alpha(l_sd)
+        hla = hij_cache(k_sd)
+!        call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hla)
+        do i_state=1,N_states
+          dIa_hla(i_state,k_sd) = dIa(i_state) * hla
+        enddo
+      enddo
+      call omp_set_lock( psi_ref_lock(i_I) )
+      do i_state=1,N_states
+        if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
+          do l_sd=1,idx_alpha(0)
+            k_sd = idx_alpha(l_sd)
+            delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
+            delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
+          enddo
+        else
+          delta_ii_(i_state,i_I)  = 0.d0
+          do l_sd=1,idx_alpha(0)
+            k_sd = idx_alpha(l_sd)
+            delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
+          enddo
+        endif
+      enddo
+      call omp_unset_lock( psi_ref_lock(i_I) )
+    enddo
+  enddo
+  deallocate (dIa_hla,hij_cache)
+  deallocate(miniList, idx_miniList)
+end
+
+
+
+
+ BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
+&BEGIN_PROVIDER [ double precision, delta_ii, (N_states, N_det_ref) ]
+  use bitmasks
+  implicit none
+  integer :: i, j, i_state
+  
+  !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
+  
+  do i_state = 1, N_states
+    if(mrmode == 3) then
+    do i = 1, N_det_ref
+      delta_ii(i_state,i)= delta_ii_mrcc(i_state,i)
+      do j = 1, N_det_non_ref
+        delta_ij(i_state,j,i) = delta_ij_mrcc(i_state,j,i)
+      end do
+    end do
+!       
+!       do i = 1, N_det_ref
+!         delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_sub_ii(i,i_state)
+!         do j = 1, N_det_non_ref
+!           delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state) - delta_sub_ij(i,j,i_state)
+!         end do
+!       end do
+    else if(mrmode == 2) then
+      do i = 1, N_det_ref
+        delta_ii(i_state,i)= delta_ii_old(i_state,i)
+        do j = 1, N_det_non_ref
+          delta_ij(i_state,j,i) = delta_ij_old(i_state,j,i)
+        end do
+      end do
+    else if(mrmode == 1) then
+      do i = 1, N_det_ref
+        delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state)
+        do j = 1, N_det_non_ref
+          delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state)
+        end do
+      end do
+    else
+      stop "invalid mrmode"
+    end if
+  end do
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ integer, HP, (2,N_det_non_ref) ]
+  integer :: i
+  do i=1,N_det_non_ref
+    call getHP(psi_non_ref(1,1,i), HP(1,i), HP(2,i), N_int)
+  end do 
+END_PROVIDER
+
+ BEGIN_PROVIDER [ integer, cepa0_shortcut, (0:N_det_non_ref+1) ]
+&BEGIN_PROVIDER [ integer, det_cepa0_idx, (N_det_non_ref) ]
+&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0_active, (N_int,2,N_det_non_ref) ]
+&BEGIN_PROVIDER [ integer(bit_kind), det_ref_active, (N_int,2,N_det_ref) ]
+&BEGIN_PROVIDER [ integer(bit_kind), active_sorb, (N_int,2) ]
+&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0, (N_int,2,N_det_non_ref) ]
+&BEGIN_PROVIDER [ integer, nlink, (N_det_ref) ]
+&BEGIN_PROVIDER [ integer, linked, (N_det_non_ref,N_det_ref) ]
+&BEGIN_PROVIDER [ integer, blokMwen, (N_det_non_ref,N_det_ref) ]
+&BEGIN_PROVIDER [ double precision, searchance, (N_det_ref) ]
+&BEGIN_PROVIDER [ integer, child_num, (N_det_non_ref,N_det_ref) ]
+
+  use bitmasks
+  implicit none
+  
+  integer(bit_kind),allocatable :: det_noactive(:,:,:)
+  integer, allocatable :: shortcut(:), idx(:)
+  integer(bit_kind) :: nonactive_sorb(N_int,2), det(N_int, 2)
+  integer i, II, j, k, n, ni, blok, degree
+  logical, external :: detEq
+  
+  allocate(det_noactive(N_int, 2, N_det_non_ref))
+  allocate(idx(N_det_non_ref), shortcut(0:N_det_non_ref+1))
+  print *, "pre start"
+  active_sorb(:,:) = 0_8
+  nonactive_sorb(:,:) = not(0_8)
+  
+  if(N_det_ref > 1) then
+    do i=1, N_det_ref
+    do k=1, N_int
+      active_sorb(k,1) = ior(psi_ref(k,1,i), active_sorb(k,1))
+      active_sorb(k,2) = ior(psi_ref(k,2,i), active_sorb(k,2))
+      nonactive_sorb(k,1) = iand(psi_ref(k,1,i), nonactive_sorb(k,1))
+      nonactive_sorb(k,2) = iand(psi_ref(k,2,i), nonactive_sorb(k,2))
+    end do
+    end do
+    do k=1, N_int
+      active_sorb(k,1) = iand(active_sorb(k,1), not(nonactive_sorb(k,1)))
+      active_sorb(k,2) = iand(active_sorb(k,2), not(nonactive_sorb(k,2)))
+    end do
+  end if
+  
+  
+  do i=1, N_det_non_ref
+  do k=1, N_int
+    det_noactive(k,1,i) = iand(psi_non_ref(k,1,i), not(active_sorb(k,1)))
+    det_noactive(k,2,i) = iand(psi_non_ref(k,2,i), not(active_sorb(k,2))) 
+  end do
+  end do
+  
+  call sort_dets_ab(det_noactive, det_cepa0_idx, cepa0_shortcut, N_det_non_ref, N_int)
+  
+  do i=1,N_det_non_ref
+    det_cepa0(:,:,i) = psi_non_ref(:,:,det_cepa0_idx(i))
+  end do
+  
+  cepa0_shortcut(0) = 1
+  cepa0_shortcut(1) = 1
+  do i=2,N_det_non_ref
+    if(.not. detEq(det_noactive(1,1,i), det_noactive(1,1,i-1), N_int)) then
+      cepa0_shortcut(0) += 1
+      cepa0_shortcut(cepa0_shortcut(0)) = i
+    end if
+  end do
+  cepa0_shortcut(cepa0_shortcut(0)+1) = N_det_non_ref+1
+  
+  if(.true.) then 
+  do i=1,cepa0_shortcut(0)
+    n = cepa0_shortcut(i+1) - cepa0_shortcut(i)
+    call sort_dets_ab(det_cepa0(1,1,cepa0_shortcut(i)), idx, shortcut, n, N_int)
+    do k=1,n
+      idx(k) = det_cepa0_idx(cepa0_shortcut(i)-1+idx(k))
+    end do
+    det_cepa0_idx(cepa0_shortcut(i):cepa0_shortcut(i)+n-1) = idx(:n)
+  end do
+  end if
+  
+  
+  do i=1,N_det_ref
+  do k=1, N_int
+    det_ref_active(k,1,i) = iand(psi_ref(k,1,i), active_sorb(k,1))
+    det_ref_active(k,2,i) = iand(psi_ref(k,2,i), active_sorb(k,2))
+  end do
+  end do
+  
+  do i=1,N_det_non_ref
+  do k=1, N_int
+    det_cepa0_active(k,1,i) = iand(psi_non_ref(k,1,det_cepa0_idx(i)), active_sorb(k,1))
+    det_cepa0_active(k,2,i) = iand(psi_non_ref(k,2,det_cepa0_idx(i)), active_sorb(k,2))
+  end do
+  end do
+
+  do i=1,N_det_non_ref
+    if(.not. detEq(psi_non_ref(1,1,det_cepa0_idx(i)), det_cepa0(1,1,i),N_int)) stop "STOOOP"
+  end do
+  
+  searchance = 0d0
+  child_num = 0
+  do J = 1, N_det_ref
+    nlink(J) = 0
+    do blok=1,cepa0_shortcut(0)
+    do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
+      call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
+      if(degree <= 2) then
+        nlink(J) += 1
+        linked(nlink(J),J) = k
+        child_num(k, J) = nlink(J)
+        blokMwen(nlink(J),J) = blok
+        searchance(J) += 1d0 + log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
+      end if
+    end do
+    end do
+  end do
+  print *, "pre done"
+END_PROVIDER
+
+ 
+!  BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
+!   use bitmasks
+!   implicit none
+!   integer :: i,j,k
+!   double precision :: Hjk, Hki, Hij, pre(N_det_ref), wall
+!   integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref)
+!   
+! !   provide lambda_mrcc
+!   npres = 0
+!   delta_cas = 0d0
+!   call wall_time(wall)
+!   print *, "dcas ", wall
+!   do i_state = 1, N_states
+!     !!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
+!     do k=1,N_det_non_ref
+!       if(lambda_mrcc(i_state, k) == 0d0) cycle
+!       npre = 0
+!       do i=1,N_det_ref
+!         call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
+!         if(Hki /= 0d0) then
+!           !!$OMP ATOMIC
+!           npres(i) += 1
+!           npre += 1
+!           ipre(npre) = i
+!           pre(npre) = Hki
+!         end if
+!       end do
+!       
+!       
+!       do i=1,npre
+!       do j=1,i
+!         !!$OMP ATOMIC
+!         delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k)
+!       end do
+!       end do
+!     end do
+!     !!$OMP END PARALLEL DO
+!     npre=0
+!     do i=1,N_det_ref
+!       npre += npres(i)
+!     end do
+!     !stop
+!     do i=1,N_det_ref
+!     do j=1,i
+!         delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
+!     end do
+!     end do 
+!   end do
+!   
+!   call wall_time(wall)
+!   print *, "dcas", wall
+! !   stop
+!  END_PROVIDER
+ 
+ 
+ BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
+  use bitmasks
+  implicit none
+  integer :: i,j,k
+  double precision :: Hjk, Hki, Hij
+  !double precision, external :: get_dij
+  integer i_state, degree
+   
+  provide lambda_mrcc dIj
+  do i_state = 1, N_states
+    !$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref,dij)
+    do i=1,N_det_ref
+      do j=1,i
+        call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
+        delta_cas(i,j,i_state) = 0d0
+        do k=1,N_det_non_ref
+
+          call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
+          call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
+          
+          delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
+          !print *, Hjk * get_dij(psi_ref(1,1,i), psi_non_ref(1,1,k), N_int), Hki * get_dij(psi_ref(1,1,j), psi_non_ref(1,1,k), N_int)
+        end do
+        delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
+      end do
+    end do
+    !$OMP END PARALLEL DO
+  end do
+ END_PROVIDER
+ 
+ 
+
+
+logical function isInCassd(a,Nint)
+  use bitmasks
+  implicit none
+  integer, intent(in) :: Nint
+  integer(bit_kind), intent(in) :: a(Nint,2)
+  integer(bit_kind) :: inac, virt
+  integer :: ni, i, deg
+
+  
+  isInCassd = .false.
+     
+  deg = 0
+   do i=1,2
+    do ni=1,Nint
+      virt = iand(not(HF_bitmask(ni,i)), not(active_sorb(ni,i)))
+      deg += popcnt(iand(virt, a(ni,i)))
+      if(deg > 2) return
+    end do
+  end do
+  
+  deg = 0
+  do i=1,2
+    do ni=1,Nint
+      inac = iand(HF_bitmask(ni,i), not(active_sorb(ni,i)))
+      deg += popcnt(xor(iand(inac,a(ni,i)), inac))
+      if(deg > 2) return
+    end do
+  end do
+  isInCassd = .true.
+end function
+
+
+subroutine getHP(a,h,p,Nint)
+  use bitmasks
+  implicit none
+  integer, intent(in) :: Nint
+  integer(bit_kind), intent(in) :: a(Nint,2)
+  integer, intent(out) :: h, p
+  integer(bit_kind) :: inac, virt
+  integer :: ni, i, deg
+
+  
+  !isInCassd = .false.
+  h = 0
+  p = 0
+   
+  deg = 0
+  lp : do i=1,2
+    do ni=1,Nint
+      virt = iand(not(HF_bitmask(ni,i)), not(active_sorb(ni,i)))
+      deg += popcnt(iand(virt, a(ni,i)))
+      if(deg > 2) exit lp
+    end do
+  end do lp
+  p = deg
+
+  deg = 0
+  lh : do i=1,2
+    do ni=1,Nint
+      inac = iand(HF_bitmask(ni,i), not(active_sorb(ni,i)))
+      deg += popcnt(xor(iand(inac,a(ni,i)), inac))
+      if(deg > 2) exit lh
+    end do
+  end do lh
+  h = deg
+  !isInCassd = .true.
+end function
+
+
+ BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ]
+&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii, (N_det_ref,N_states) ]
+  use bitmasks
+  implicit none
+  
+  integer                         :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni
+  integer                         :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref)
+  logical                         :: ok
+  double precision                :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
+  double precision                :: contrib, HIIi, HJk, wall
+  integer, dimension(0:2,2,2)     :: exc_iI, exc_Ik, exc_IJ
+  integer(bit_kind)               :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2)
+  integer(bit_kind),allocatable   :: sortRef(:,:,:)
+  integer, allocatable            :: idx_sorted_bit(:)
+  integer, external               :: get_index_in_psi_det_sorted_bit, searchDet
+  logical, external               :: is_in_wavefunction, detEq
+  !double precision, external      :: get_dij
+  integer :: II, blok
+  integer*8, save :: notf = 0
+
+  call wall_time(wall)
+  allocate(idx_sorted_bit(N_det), sortRef(N_int,2,N_det_ref))
+  
+  sortRef(:,:,:) = det_ref_active(:,:,:)
+  call sort_det(sortRef, sortRefIdx, N_det_ref, N_int)
+  
+  idx_sorted_bit(:) = -1
+  do i=1,N_det_non_ref
+    idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
+  enddo
+    
+  ! To provide everything
+  contrib = dij(1, 1, 1)
+  
+  do i_state = 1, N_states
+    delta_mrcepa0_ii(:,:) = 0d0
+    delta_mrcepa0_ij(:,:,:) = 0d0
+
+    !$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii)       &
+    !$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib)       &
+    !$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active)     &
+    !$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas) &
+    !$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
+    do blok=1,cepa0_shortcut(0)
+    do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
+      do II=1,N_det_ref
+        call get_excitation_degree(psi_ref(1,1,II),psi_non_ref(1,1,det_cepa0_idx(i)),degree,N_int)
+        if (degree > 2 ) cycle
+        
+        do ni=1,N_int
+          made_hole(ni,1) = iand(det_ref_active(ni,1,II), xor(det_cepa0_active(ni,1,i), det_ref_active(ni,1,II)))
+          made_hole(ni,2) = iand(det_ref_active(ni,2,II), xor(det_cepa0_active(ni,2,i), det_ref_active(ni,2,II)))
+          
+          made_particle(ni,1) = iand(det_cepa0_active(ni,1,i), xor(det_cepa0_active(ni,1,i), det_ref_active(ni,1,II)))
+          made_particle(ni,2) = iand(det_cepa0_active(ni,2,i), xor(det_cepa0_active(ni,2,i), det_ref_active(ni,2,II)))
+        end do
+      
+        
+  kloop: do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1 !i
+          !if(lambda_mrcc(i_state, det_cepa0_idx(k)) == 0d0) cycle
+          
+          do ni=1,N_int
+            if(iand(made_hole(ni,1), det_cepa0_active(ni,1,k)) /= 0) cycle kloop
+            if(iand(made_particle(ni,1), det_cepa0_active(ni,1,k)) /= made_particle(ni,1)) cycle kloop
+            if(iand(made_hole(ni,2), det_cepa0_active(ni,2,k)) /= 0) cycle kloop
+            if(iand(made_particle(ni,2), det_cepa0_active(ni,2,k)) /= made_particle(ni,2)) cycle kloop
+          end do
+          do ni=1,N_int
+            myActive(ni,1) = xor(det_cepa0_active(ni,1,k), made_hole(ni,1))
+            myActive(ni,1) = xor(myActive(ni,1), made_particle(ni,1))
+            myActive(ni,2) = xor(det_cepa0_active(ni,2,k), made_hole(ni,2))
+            myActive(ni,2) = xor(myActive(ni,2), made_particle(ni,2))
+          end do
+          
+          j = searchDet(sortRef, myActive, N_det_ref, N_int)
+          if(j == -1) then
+           cycle
+          end if
+          j = sortRefIdx(j)
+          !$OMP ATOMIC
+          notf = notf+1
+
+          call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
+          !contrib = delta_cas(II, J, i_state) * HJk * lambda_mrcc(i_state, det_cepa0_idx(k))
+          contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
+          !$OMP ATOMIC
+          delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
+          
+          if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
+            !$OMP ATOMIC
+            delta_mrcepa0_ii(J,i_state) -= contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
+          end if
+
+        end do kloop
+      end do
+    end do
+    end do
+    !$OMP END PARALLEL DO
+  end do
+  deallocate(idx_sorted_bit)
+  call wall_time(wall)
+  print *, "cepa0", wall, notf
+  !stop
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_ref,N_det_non_ref,N_states) ]
+&BEGIN_PROVIDER [ double precision, delta_sub_ii, (N_det_ref, N_states) ]
+  use bitmasks
+  implicit none
+  
+  integer                         :: i_state, i, i_I, J, k, degree, degree2, l, deg, ni
+  integer                         :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
+  logical                         :: ok
+  double precision                :: phase_Ji, phase_Ik, phase_Ii
+  double precision                :: contrib, delta_IJk, HJk, HIk, HIl
+  integer, dimension(0:2,2,2)     :: exc_Ik, exc_Ji, exc_Ii
+  integer(bit_kind)               :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
+  integer, allocatable            :: idx_sorted_bit(:)
+  integer, external               :: get_index_in_psi_det_sorted_bit
+  
+  integer :: II, blok
+  
+  provide delta_cas lambda_mrcc
+  allocate(idx_sorted_bit(N_det))
+  idx_sorted_bit(:) = -1
+  do i=1,N_det_non_ref
+    idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
+  enddo
+    
+  do i_state = 1, N_states
+    delta_sub_ij(:,:,:) = 0d0
+    delta_sub_ii(:,:) = 0d0
+    
+    provide mo_bielec_integrals_in_map
+    
+    
+    !$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii)       &
+    !$OMP private(i, J, k, degree, degree2, l, deg, ni)       &
+    !$OMP private(p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_)     &
+    !$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
+    !$OMP private(det_tmp, det_tmp2, II, blok)    &
+    !$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef)   &
+    !$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb)
+    do i=1,N_det_non_ref
+      if(mod(i,1000) == 0) print *, i, "/", N_det_non_ref
+      do J=1,N_det_ref
+        call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_Ji,degree,phase_Ji,N_int)
+        if(degree == -1) cycle
+        
+        
+        do II=1,N_det_ref
+          call apply_excitation(psi_ref(1,1,II),exc_Ji,det_tmp,ok,N_int)
+
+          if(.not. ok) cycle
+          l = get_index_in_psi_det_sorted_bit(det_tmp, N_int)
+          if(l == 0) cycle
+          l = idx_sorted_bit(l)
+          
+          call i_h_j(psi_ref(1,1,II), det_tmp, N_int, HIl)
+          
+          do k=1,N_det_non_ref
+            if(lambda_mrcc(i_state, k) == 0d0) cycle
+            call get_excitation(psi_ref(1,1,II),psi_non_ref(1,1,k),exc_Ik,degree2,phase_Ik,N_int)
+            
+            det_tmp(:,:) = 0_bit_kind
+            det_tmp2(:,:) = 0_bit_kind
+            
+            ok = .true.
+            do ni=1,N_int
+              det_tmp(ni,1) = iand(xor(HF_bitmask(ni,1), psi_non_ref(ni,1,k)), not(active_sorb(ni,1)))
+              det_tmp(ni,2) = iand(xor(HF_bitmask(ni,1), psi_non_ref(ni,1,i)), not(active_sorb(ni,1)))
+              ok = ok .and. (popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2)) == popcnt(xor(det_tmp(ni,1), det_tmp(ni,2))))
+
+              det_tmp(ni,1) = iand(xor(HF_bitmask(ni,2), psi_non_ref(ni,2,k)), not(active_sorb(ni,2)))
+              det_tmp(ni,2) = iand(xor(HF_bitmask(ni,2), psi_non_ref(ni,2,i)), not(active_sorb(ni,2)))
+              ok = ok .and. (popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2)) == popcnt(xor(det_tmp(ni,1), det_tmp(ni,2))))
+            end do
+            
+            if(ok) cycle
+            
+            
+            call i_h_j(psi_ref(1,1,J), psi_non_ref(1,1,k), N_int, HJk)
+            call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,k), N_int, HIk)
+            if(HJk == 0) cycle
+            !assert HIk == 0
+            delta_IJk = HJk * HIk * lambda_mrcc(i_state, k)
+            call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
+            if(ok) cycle
+              contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)   
+            !$OMP ATOMIC
+            delta_sub_ij(II, i, i_state) += contrib
+            if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
+              !$OMP ATOMIC
+              delta_sub_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
+            endif
+          end do
+        end do
+      end do
+    end do
+    !$OMP END PARALLEL DO
+  end do
+  deallocate(idx_sorted_bit)
+END_PROVIDER
+
+
+subroutine set_det_bit(det, p, s)
+   implicit none
+   integer(bit_kind),intent(inout) :: det(N_int, 2)
+   integer, intent(in) :: p, s
+   integer :: ni, pos
+ 
+   ni = (p-1)/bit_kind_size + 1
+   pos = mod(p-1, bit_kind_size)
+   det(ni,s) = ibset(det(ni,s), pos)
+end subroutine
+
+
+BEGIN_PROVIDER [ double precision, h_, (N_det_ref,N_det_non_ref) ]
+  implicit none
+  integer :: i,j
+  do i=1,N_det_ref
+  do j=1,N_det_non_ref
+    call i_h_j(psi_ref(1,1,i), psi_non_ref(1,1,j), N_int, h_(i,j))
+  end do
+  end do
+END_PROVIDER
+
+
+
+subroutine filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
+
+ use bitmasks
+ implicit none
+
+  integer, intent(in)            :: i_generator,n_selected, Nint
+
+  integer(bit_kind), intent(in)  :: det_buffer(Nint,2,n_selected)
+  integer                        :: i,j,k,m
+  logical                        :: is_in_wavefunction
+  integer,allocatable            :: degree(:)
+  integer,allocatable            :: idx(:)
+  logical                        :: good
+
+  integer(bit_kind), intent(inout) :: tq(Nint,2,n_selected) !! intent(out)
+  integer, intent(out)           :: N_tq
+  
+  integer                        :: nt,ni
+  logical, external              :: is_connected_to, is_generable
+  
+  integer(bit_kind),intent(in)  :: miniList(Nint,2,N_det_generators)
+  integer,intent(in)            :: N_miniList
+  
+  allocate(degree(psi_det_size)) 
+  allocate(idx(0:psi_det_size))
+  N_tq = 0
+
+  i_loop : do i=1,N_selected
+    do k=1, N_minilist
+      if(is_generable(miniList(1,1,k), det_buffer(1,1,i), Nint)) cycle i_loop
+    end do
+
+    ! Select determinants that are triple or quadruple excitations
+    ! from the ref
+    good = .True.
+    call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx) 
+    !good=(idx(0) == 0) tant que degree > 2 pas retourné par get_excitation_degree_vector
+    do k=1,idx(0)
+      if (degree(k) < 3) then
+        good = .False.
+        exit
+      endif
+    enddo
+    if (good) then
+      if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint)) then
+        N_tq += 1
+        do k=1,N_int
+          tq(k,1,N_tq) = det_buffer(k,1,i)
+          tq(k,2,N_tq) = det_buffer(k,2,i)
+        enddo
+      endif
+    endif
+  enddo i_loop
+end
+
+
+subroutine filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
+
+ use bitmasks
+ implicit none
+
+  integer, intent(in)            :: i_generator,n_selected, Nint
+
+  integer(bit_kind), intent(in)  :: det_buffer(Nint,2,n_selected)
+  integer                        :: i,j,k,m
+  logical                        :: is_in_wavefunction
+  integer,allocatable            :: degree(:)
+  integer,allocatable            :: idx(:)
+  logical                        :: good
+
+  integer(bit_kind), intent(inout) :: tq(Nint,2,n_selected) !! intent(out)
+  integer, intent(out)           :: N_tq
+  
+  integer                        :: nt,ni
+  logical, external              :: is_connected_to, is_generable
+
+  integer(bit_kind),intent(in)  :: microlist(Nint,2,*)
+  integer,intent(in)  :: ptr_microlist(0:*)
+  integer,intent(in)            :: N_microlist(0:*)
+  integer(bit_kind),intent(in)   :: key_mask(Nint, 2)
+  
+  integer :: mobiles(2), smallerlist
+  
+  
+  allocate(degree(psi_det_size)) 
+  allocate(idx(0:psi_det_size))
+  N_tq = 0
+  
+  i_loop : do i=1,N_selected
+    call getMobiles(det_buffer(1,1,i), key_mask, mobiles, Nint) 
+    if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
+      smallerlist = mobiles(1)
+    else
+      smallerlist = mobiles(2)
+    end if
+    
+    if(N_microlist(smallerlist) > 0) then
+      do k=ptr_microlist(smallerlist), ptr_microlist(smallerlist)+N_microlist(smallerlist)-1
+        if(is_generable(microlist(1,1,k), det_buffer(1,1,i), Nint)) cycle i_loop
+      end do
+    end if
+    
+    if(N_microlist(0) > 0) then
+      do k=1, N_microlist(0)
+        if(is_generable(microlist(1,1,k), det_buffer(1,1,i), Nint)) cycle i_loop
+      end do
+    end if
+
+    ! Select determinants that are triple or quadruple excitations
+    ! from the ref
+    good = .True.
+    call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx) 
+    !good=(idx(0) == 0) tant que degree > 2 pas retourné par get_excitation_degree_vector
+    do k=1,idx(0)
+      if (degree(k) < 3) then
+        good = .False.
+        exit
+      endif
+    enddo
+    if (good) then
+      if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint)) then
+        N_tq += 1
+        do k=1,N_int
+          tq(k,1,N_tq) = det_buffer(k,1,i)
+          tq(k,2,N_tq) = det_buffer(k,2,i)
+        enddo
+      endif
+    endif
+  enddo i_loop
+end
+
+
+
+
diff --git a/plugins/mrcepa0/dressing_slave.irp.f b/plugins/mrcepa0/dressing_slave.irp.f
new file mode 100644
index 00000000..f1d6f029
--- /dev/null
+++ b/plugins/mrcepa0/dressing_slave.irp.f
@@ -0,0 +1,593 @@
+subroutine mrsc2_dressing_slave_tcp(i)
+  implicit none
+  integer, intent(in)            :: i
+  BEGIN_DOC
+! Task for parallel MR-SC2
+  END_DOC
+  call mrsc2_dressing_slave(0,i)
+end
+
+
+subroutine mrsc2_dressing_slave_inproc(i)
+  implicit none
+  integer, intent(in)            :: i
+  BEGIN_DOC
+! Task for parallel MR-SC2
+  END_DOC
+  call mrsc2_dressing_slave(1,i)
+end
+
+subroutine mrsc2_dressing_slave(thread,iproc)
+  use f77_zmq
+
+  implicit none
+  BEGIN_DOC
+! Task for parallel MR-SC2
+  END_DOC
+  integer,  intent(in)            :: thread, iproc
+!   integer                        :: j,l
+  integer                        :: rc 
+
+  integer                        :: worker_id, task_id 
+  character*(512)                :: task 
+ 
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket 
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket 
+ 
+  integer(ZMQ_PTR), external     :: new_zmq_push_socket 
+  integer(ZMQ_PTR)               :: zmq_socket_push 
+
+  double precision, allocatable  :: delta(:,:,:) 
+  
+
+
+  integer                         :: i_state, i, i_I, J, k, k2, k1, kk, ll, degree, degree2, m, l, deg, ni, m2
+  integer                         :: n(2)
+  integer                         :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn
+  logical                         :: ok
+  double precision                :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al
+  double precision                :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states)
+  double precision                :: contrib, wall, iwall
+  double precision, allocatable   :: dleat(:,:,:)
+  integer, dimension(0:2,2,2)     :: exc_iI, exc_Ik, exc_IJ
+  integer(bit_kind)               :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
+  integer, external               :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
+  logical, external               :: is_in_wavefunction, isInCassd, detEq
+  integer,allocatable :: komon(:)
+  logical :: komoned
+  !double precision, external :: get_dij
+     
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  zmq_socket_push      = new_zmq_push_socket(thread)
+
+  call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
+
+  allocate (dleat(N_states, N_det_non_ref, 2), delta(N_states,0:N_det_non_ref, 2))
+  allocate(komon(0:N_det_non_ref))
+
+  do 
+    call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
+    if (task_id == 0) exit
+    read (task,*) i_I, J, k1, k2
+    do i_state=1, N_states
+      ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
+      cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
+    end do
+    !delta = 0.d0
+    n = 0
+    delta(:,0,:) = 0d0
+    delta(:,:nlink(J),1) = 0d0
+    delta(:,:nlink(i_I),2) = 0d0
+    komon(0) = 0
+    komoned = .false.
+    
+    
+    
+    
+    do kk = k1, k2
+      k = det_cepa0_idx(linked(kk, i_I))
+      blok = blokMwen(kk, i_I)
+      
+      call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,degree,phase_Ik,N_int)
+    
+      if(J /= i_I) then
+        call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
+        if(.not. ok) cycle
+          
+        l = searchDet(det_cepa0(1,1,cepa0_shortcut(blok)), det_tmp2, cepa0_shortcut(blok+1)-cepa0_shortcut(blok), N_int)
+        if(l == -1) cycle
+        ll = cepa0_shortcut(blok)-1+l
+        l = det_cepa0_idx(ll)
+        ll = child_num(ll, J)
+      else
+        l = k
+        ll = kk
+      end if
+      
+        
+      if(.not. komoned) then
+        m = 0
+        m2 = 0
+          
+        do while(m < nlink(i_I) .and. m2 < nlink(J))
+          m += 1
+          m2 += 1
+          if(linked(m, i_I) < linked(m2, J)) then
+            m2 -= 1
+            cycle
+          else if(linked(m, i_I) > linked(m2, J)) then
+            m -= 1
+            cycle
+          end if
+          i = det_cepa0_idx(linked(m, i_I))
+          
+          if(h_(J,i) == 0.d0) cycle
+          if(h_(i_I,i) == 0.d0) cycle
+          
+          !ok = .false.
+          !do i_state=1, N_states
+          !  if(lambda_mrcc(i_state, i) /= 0d0) then
+          !    ok = .true.
+          !    exit
+          !  end if
+          !end do
+          !if(.not. ok) cycle
+!         
+          
+          komon(0) += 1
+          kn = komon(0)
+          komon(kn) = i
+          
+          
+!           call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
+!           if(I_i /= J) call get_excitation(psi_ref(1,1,I_i),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ii,N_int)
+!           if(I_i == J) phase_Ii = phase_Ji
+          
+          do i_state = 1,N_states
+            dkI = h_(J,i) * dij(i_I, i, i_state)!get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,i), N_int)
+            !dkI = h_(J,i) * h_(i_I,i) * lambda_mrcc(i_state, i)
+            dleat(i_state, kn, 1) = dkI
+            dleat(i_state, kn, 2) = dkI
+          end do
+
+        end do
+          
+        komoned = .true.
+      end if
+      
+      
+      do m = 1, komon(0)
+        
+        i = komon(m)
+        
+        call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
+        if(.not. ok) cycle
+        if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then
+!           if(is_in_wavefunction(det_tmp, N_int)) cycle
+          cycle
+        end if
+        
+        !if(isInCassd(det_tmp, N_int)) cycle
+          
+        do i_state = 1, N_states 
+          !if(lambda_mrcc(i_state, i) == 0d0) cycle
+          
+
+          !contrib = h_(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2)! * phase_al
+          contrib =  dij(i_I, k, i_state) * dleat(i_state, m, 2)
+          delta(i_state,ll,1) += contrib
+          if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
+            delta(i_state,0,1) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
+          endif
+          
+          if(I_i == J) cycle
+          !contrib = h_(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1)! * phase_al
+          contrib =  dij(J, l, i_state) * dleat(i_state, m, 1)
+          delta(i_state,kk,2) += contrib
+          if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
+            delta(i_state,0,2) -= contrib * cj_inv(i_state) * psi_non_ref_coef(k,i_state)
+          end if
+        enddo !i_state
+      end do ! while
+    end do ! kk
+
+      
+      call push_mrsc2_results(zmq_socket_push, I_i, J, delta, task_id) 
+      call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
+ 
+!     end if
+    
+  enddo
+
+  deallocate(delta)
+
+  call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
+  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+  call end_zmq_push_socket(zmq_socket_push,thread)
+
+end
+
+
+subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, task_id) 
+  use f77_zmq 
+  implicit none 
+  BEGIN_DOC 
+! Push integrals in the push socket 
+  END_DOC 
+
+  integer, intent(in)            :: i_I, J
+  integer(ZMQ_PTR), intent(in)   :: zmq_socket_push 
+  double precision,intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
+  integer, intent(in)            :: task_id 
+  integer                        :: rc , i_state,  i, kk, li
+  integer,allocatable            :: idx(:,:)
+  integer                        :: n(2)
+  logical :: ok
+  
+  allocate(idx(N_det_non_ref,2))
+  rc = f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE) 
+  if (rc /= 4) then 
+    print *, irp_here,  'f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)' 
+    stop 'error' 
+  endif 
+
+  rc = f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE) 
+  if (rc /= 4) then 
+    print *, irp_here,  'f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE)' 
+    stop 'error' 
+  endif 
+  
+  
+  do kk=1,2
+    n(kk)=0
+    if(kk == 1) li = nlink(j)
+    if(kk == 2) li = nlink(i_I)
+    do i=1, li
+      ok = .false.
+      do i_state=1,N_states
+        if(delta(i_state, i, kk) /= 0d0) then
+          ok = .true.
+          exit
+        end if
+      end do
+      
+      if(ok) then
+        n(kk) += 1
+!         idx(n,kk) = i
+        if(kk == 1) then
+          idx(n(1),1) = det_cepa0_idx(linked(i, J))
+        else
+          idx(n(2),2) = det_cepa0_idx(linked(i, i_I))
+        end if
+        
+        do i_state=1, N_states
+            delta(i_state, n(kk), kk) = delta(i_state, i, kk)
+        end do
+      end if
+    end do
+    
+    rc = f77_zmq_send( zmq_socket_push, n(kk), 4, ZMQ_SNDMORE) 
+    if (rc /= 4) then 
+      print *, irp_here,  'f77_zmq_send( zmq_socket_push, n, 4, ZMQ_SNDMORE)' 
+      stop 'error' 
+    endif 
+    
+    if(n(kk) /= 0) then
+      rc = f77_zmq_send( zmq_socket_push, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE)  ! delta(1,0,1) = delta_I   delta(1,0,2) = delta_J 
+      if (rc /=  (n(kk)+1)*8*N_states) then 
+        print *, irp_here,  'f77_zmq_send( zmq_socket_push, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
+        stop 'error' 
+      endif 
+      
+      rc = f77_zmq_send( zmq_socket_push, idx(1,kk), n(kk)*4, ZMQ_SNDMORE) 
+      if (rc /=  n(kk)*4) then 
+        print *, irp_here,  'f77_zmq_send( zmq_socket_push, delta, 8*n(kk), ZMQ_SNDMORE)'
+        stop 'error' 
+      endif 
+    end if
+  end do
+  
+  
+  rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) 
+  if (rc /= 4) then 
+    print *, irp_here,  'f77_zmq_send( zmq_socket_push, task_id, 4, 0)' 
+    stop 'error' 
+  endif 
+ 
+! ! Activate is zmq_socket_push is a REQ 
+!   integer :: idummy 
+!   rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) 
+!   if (rc /= 4) then 
+!     print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' 
+!     stop 'error' 
+!   endif 
+end
+
+
+
+subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, task_id) 
+  use f77_zmq 
+  implicit none 
+  BEGIN_DOC 
+! Push integrals in the push socket 
+  END_DOC 
+
+  integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull 
+  integer, intent(out)           :: i_I, J, n(2)
+  double precision, intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
+  integer, intent(out)           :: task_id 
+  integer                        :: rc , i, kk
+  integer,intent(inout) :: idx(N_det_non_ref,2)
+  logical :: ok
+  
+  rc = f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE) 
+  if (rc /= 4) then 
+    print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)' 
+    stop 'error' 
+  endif 
+  
+  rc = f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE) 
+  if (rc /= 4) then 
+    print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE)' 
+    stop 'error' 
+  endif 
+  
+  do kk = 1, 2
+    rc = f77_zmq_recv( zmq_socket_pull, n(kk), 4, ZMQ_SNDMORE) 
+    if (rc /= 4) then 
+      print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, n, 4, ZMQ_SNDMORE)' 
+      stop 'error' 
+    endif 
+    
+    if(n(kk) /= 0) then
+      rc = f77_zmq_recv( zmq_socket_pull, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) 
+      if (rc /= (n(kk)+1)*8*N_states) then 
+        print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
+        stop 'error' 
+      endif 
+      
+      rc = f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE) 
+      if (rc /= n(kk)*4) then 
+        print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, delta, n(kk)*4, ZMQ_SNDMORE)'
+        stop 'error' 
+      endif 
+    end if
+  end do
+  
+  rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) 
+  if (rc /= 4) then 
+    print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)' 
+    stop 'error' 
+  endif 
+
+ 
+! ! Activate is zmq_socket_pull is a REP 
+!   integer :: idummy 
+!   rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0) 
+!   if (rc /= 4) then 
+!     print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)' 
+!     stop 'error' 
+!   endif 
+end
+
+
+
+subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_)
+  use f77_zmq
+  implicit none
+  BEGIN_DOC 
+! Collects results from the AO integral calculation 
+  END_DOC 
+ 
+  double precision,intent(inout)               :: delta_ij_(N_states,N_det_non_ref,N_det_ref) 
+  double precision,intent(inout)               :: delta_ii_(N_states,N_det_ref)
+
+!   integer                        :: j,l
+  integer                        :: rc 
+   
+  double precision, allocatable  :: delta(:,:,:) 
+   
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket 
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket 
+   
+  integer(ZMQ_PTR), external     :: new_zmq_pull_socket 
+  integer(ZMQ_PTR)               :: zmq_socket_pull 
+   
+  integer*8                      :: control, accu 
+  integer                        :: task_id, more 
+ 
+  integer                        :: I_i, J, l, i_state, n(2), kk
+  integer,allocatable :: idx(:,:)
+  
+  delta_ii_(:,:) = 0d0
+  delta_ij_(:,:,:) = 0d0
+
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() 
+  zmq_socket_pull = new_zmq_pull_socket() 
+ 
+  allocate ( delta(N_states,0:N_det_non_ref,2) ) 
+  
+  allocate(idx(N_det_non_ref,2))
+  more = 1 
+  do while (more == 1) 
+         
+    call pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, task_id)
+    
+
+      do l=1, n(1)
+        do i_state=1,N_states
+          delta_ij_(i_state,idx(l,1),i_I) += delta(i_state,l,1)
+        end do
+      end do
+      
+      do l=1, n(2)
+        do i_state=1,N_states
+          delta_ij_(i_state,idx(l,2),J) += delta(i_state,l,2)
+        end do
+      end do
+
+    
+!     
+!       do l=1,nlink(J)
+!         do i_state=1,N_states
+!           delta_ij_(i_state,det_cepa0_idx(linked(l,J)),i_I) += delta(i_state,l,1)
+!           delta_ij_(i_state,det_cepa0_idx(linked(l,i_I)),j) += delta(i_state,l,2)
+!         end do
+!       end do
+!      
+       if(n(1) /= 0) then 
+       do i_state=1,N_states
+         delta_ii_(i_state,i_I) += delta(i_state,0,1)
+       end do
+       end if
+
+      if(n(2) /= 0) then 
+       do i_state=1,N_states
+         delta_ii_(i_state,J) += delta(i_state,0,2)
+       end do
+       end if
+
+
+    if (task_id /= 0) then 
+      call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) 
+    endif 
+
+ 
+  enddo 
+  deallocate( delta )
+ 
+  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+  call end_zmq_pull_socket(zmq_socket_pull)
+
+end
+
+
+
+
+ BEGIN_PROVIDER [ double precision, delta_ij_old, (N_states,N_det_non_ref,N_det_ref) ]
+&BEGIN_PROVIDER [ double precision, delta_ii_old, (N_states,N_det_ref) ]
+  implicit none
+  
+  integer                         :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2
+  integer                         :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, nex, nzer, ntot
+!   integer, allocatable            :: linked(:,:), blokMwen(:, :), nlink(:)
+  logical                         :: ok
+  double precision                :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states)
+  double precision                :: contrib, wall, iwall ! , searchance(N_det_ref)
+  integer, dimension(0:2,2,2)     :: exc_iI, exc_Ik, exc_IJ
+  integer(bit_kind)               :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
+  integer, external               :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
+  logical, external               :: is_in_wavefunction, isInCassd, detEq
+  character*(512)                :: task 
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket 
+  
+  integer :: KKsize = 1000000
+  
+  
+  call new_parallel_job(zmq_to_qp_run_socket,'mrsc2')
+
+
+  call wall_time(iwall)
+!   allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
+  
+
+!   searchance = 0d0
+!   do J = 1, N_det_ref
+!     nlink(J) = 0
+!     do blok=1,cepa0_shortcut(0)
+!     do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
+!       call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
+!       if(degree <= 2) then
+!         nlink(J) += 1
+!         linked(nlink(J),J) = k
+!         blokMwen(nlink(J),J) = blok
+!         searchance(J) += 1d0 + log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
+!       end if
+!     end do
+!     end do
+!   end do
+
+     
+     
+!   stop
+  nzer = 0
+  ntot = 0
+  do nex = 3, 0, -1
+    print *, "los ",nex
+    do I_s = N_det_ref, 1, -1
+!         if(mod(I_s,1) == 0) then
+!           call wall_time(wall)
+!           wall = wall-iwall
+!           print *, I_s, "/", N_det_ref, wall * (dfloat(N_det_ref) / dfloat(I_s)), wall, wall * (dfloat(N_det_ref) / dfloat(I_s))-wall
+!         end if
+
+
+      do J_s = 1, I_s
+      
+        call get_excitation_degree(psi_ref(1,1,J_s), psi_ref(1,1,I_s), degree, N_int)
+        if(degree /= nex) cycle
+        if(nex == 3) nzer = nzer + 1
+        ntot += 1
+!           if(degree > 3) then
+!             deg += 1
+!             cycle
+!           else if(degree == -10) then
+!             KKsize = 100000
+!           else
+!             KKsize = 1000000
+!           end if
+        
+        
+        
+        if(searchance(I_s) < searchance(J_s)) then
+          i_I = I_s
+          J = J_s
+        else
+          i_I = J_s
+          J = I_s
+        end if
+        
+        KKsize = nlink(1)
+        if(nex == 0) KKsize = int(float(nlink(1)) / float(nlink(i_I)) * (float(nlink(1)) / 64d0))
+        
+        !if(KKsize == 0) stop "ZZEO"
+        
+        do kk = 1 , nlink(i_I), KKsize
+          write(task,*) I_i, J, kk, int(min(kk+KKsize-1, nlink(i_I)))
+          call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+        end do
+        
+  !       do kk = 1 , nlink(i_I)
+  !         k = linked(kk,i_I)
+  !         blok = blokMwen(kk,i_I)
+  !         write(task,*) I_i, J, k, blok
+  !         call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+  !         
+  !       enddo !kk
+      enddo !J
+          
+    enddo !I
+  end do ! nex
+  print *, "tasked"
+!  integer(ZMQ_PTR)               ∷ collector_thread
+!  external                       ∷ ao_bielec_integrals_in_map_collector
+!  rc = pthread_create(collector_thread, mrsc2_dressing_collector)
+  print *, nzer, ntot, float(nzer) / float(ntot)
+  provide nproc
+  !$OMP PARALLEL DEFAULT(none)  SHARED(delta_ii_old,delta_ij_old)  PRIVATE(i) NUM_THREADS(nproc+1)
+      i = omp_get_thread_num()
+      if (i==0) then
+        call mrsc2_dressing_collector(delta_ii_old,delta_ij_old)
+      else
+        call mrsc2_dressing_slave_inproc(i)
+      endif
+  !$OMP END PARALLEL
+
+!  rc = pthread_join(collector_thread)
+  call end_parallel_job(zmq_to_qp_run_socket, 'mrsc2')
+    
+
+END_PROVIDER
+
+
+
diff --git a/plugins/mrcepa0/mrcc.irp.f b/plugins/mrcepa0/mrcc.irp.f
new file mode 100644
index 00000000..91592e62
--- /dev/null
+++ b/plugins/mrcepa0/mrcc.irp.f
@@ -0,0 +1,19 @@
+program mrsc2sub
+  implicit none
+  double precision, allocatable  :: energy(:)
+  allocate (energy(N_states))
+  
+  !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
+  mrmode = 3
+  
+  read_wf = .True.
+  SOFT_TOUCH read_wf
+  call print_cas_coefs
+  call set_generators_bitmasks_as_holes_and_particles
+  call run(N_states,energy)
+  if(do_pt2_end)then
+    call run_pt2(N_states,energy)
+  endif
+  deallocate(energy)
+end
+
diff --git a/plugins/mrcepa0/mrcepa0.irp.f b/plugins/mrcepa0/mrcepa0.irp.f
new file mode 100644
index 00000000..34d3dec5
--- /dev/null
+++ b/plugins/mrcepa0/mrcepa0.irp.f
@@ -0,0 +1,19 @@
+program mrcepa0
+  implicit none
+  double precision, allocatable  :: energy(:)
+  allocate (energy(N_states))
+  
+  !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
+  mrmode = 1
+  
+  read_wf = .True.
+  SOFT_TOUCH read_wf
+  call print_cas_coefs
+  call set_generators_bitmasks_as_holes_and_particles
+  call run(N_states,energy)
+  if(do_pt2_end)then
+    call run_pt2(N_states,energy)
+  endif
+  deallocate(energy)
+end
+
diff --git a/plugins/mrcepa0/mrcepa0_general.irp.f b/plugins/mrcepa0/mrcepa0_general.irp.f
new file mode 100644
index 00000000..63f03360
--- /dev/null
+++ b/plugins/mrcepa0/mrcepa0_general.irp.f
@@ -0,0 +1,244 @@
+
+
+subroutine run(N_st,energy)
+  implicit none
+  
+  integer, intent(in) :: N_st 
+  double precision, intent(out) :: energy(N_st) 
+
+  integer :: i,j
+
+  double precision :: E_new, E_old, delta_e
+  integer :: iteration
+  double precision :: E_past(4), lambda
+  
+  integer :: n_it_mrcc_max
+  double precision :: thresh_mrcc
+  
+
+  
+  thresh_mrcc = thresh_dressed_ci
+  n_it_mrcc_max = n_it_max_dressed_ci
+
+  if(n_it_mrcc_max == 1) then
+    do j=1,N_states_diag
+      do i=1,N_det
+        psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
+      enddo
+    enddo
+    SOFT_TOUCH psi_coef ci_energy_dressed
+    call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
+    call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
+    call save_wavefunction
+    energy(:) = ci_energy_dressed(:)
+  else
+    E_new = 0.d0
+    delta_E = 1.d0
+    iteration = 0
+    lambda = 1.d0
+    do while (delta_E > thresh_mrcc)
+      iteration += 1
+      print *,  '===========================' 
+      print *,  'MRCEPA0 Iteration', iteration
+      print *,  '===========================' 
+      print *,  ''
+      E_old = sum(ci_energy_dressed)
+      call write_double(6,ci_energy_dressed(1),"MRCEPA0 energy")
+      call diagonalize_ci_dressed(lambda)
+      E_new = sum(ci_energy_dressed)
+      delta_E = dabs(E_new - E_old)
+      call save_wavefunction
+      call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
+      if (iteration >= n_it_mrcc_max) then
+        exit
+      endif
+    enddo
+    call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
+    energy(:) = ci_energy_dressed(:)
+  endif
+end
+
+
+subroutine print_cas_coefs
+  implicit none
+
+  integer :: i,j
+  print *,  'CAS'
+  print *,  '==='
+  do i=1,N_det_cas
+    print *,  psi_cas_coef(i,:)
+    call debug_det(psi_cas(1,1,i),N_int)
+  enddo
+  call write_double(6,ci_energy(1),"Initial CI energy")
+
+end
+
+
+
+
+subroutine run_pt2_old(N_st,energy) 
+  implicit none 
+  integer :: i,j,k 
+  integer, intent(in)          :: N_st 
+  double precision, intent(in) :: energy(N_st) 
+  double precision :: pt2_redundant(N_st), pt2(N_st)
+  double precision :: norm_pert(N_st),H_pert_diag(N_st)
+  
+  pt2_redundant = 0.d0 
+  pt2 = 0d0
+  !if(lambda_mrcc_pt2(0)  == 0) return
+  
+  print*,'Last iteration only to compute the PT2' 
+  
+  print * ,'Computing the redundant PT2 contribution'
+
+  if (mrmode == 1) then
+
+    N_det_generators = lambda_mrcc_kept(0) 
+    N_det_selectors = lambda_mrcc_kept(0) 
+
+    do i=1,N_det_generators
+      j = lambda_mrcc_kept(i)
+      do k=1,N_int
+        psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
+        psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
+        psi_selectors(k,1,i) = psi_non_ref(k,1,j)
+        psi_selectors(k,2,i) = psi_non_ref(k,2,j)
+      enddo
+      do k=1,N_st
+        psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
+        psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
+      enddo
+    enddo
+
+  else
+
+    N_det_generators = N_det_non_ref
+    N_det_selectors = N_det_non_ref
+
+    do i=1,N_det_generators
+      j = i
+      do k=1,N_int
+        psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
+        psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
+        psi_selectors(k,1,i) = psi_non_ref(k,1,j)
+        psi_selectors(k,2,i) = psi_non_ref(k,2,j)
+      enddo
+      do k=1,N_st
+        psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
+        psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
+      enddo
+    enddo
+
+  endif
+  
+  SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
+  SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
+
+  call H_apply_mrcepa_PT2(pt2_redundant, norm_pert, H_pert_diag,  N_st) 
+  
+  print * ,'Computing the remaining contribution'
+
+  threshold_selectors = 1.d0 
+  threshold_generators = 0.999d0 
+
+  N_det_generators = N_det_non_ref + N_det_ref
+  N_det_selectors = N_det_non_ref + N_det_ref
+  
+  psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
+  psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
+  psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
+  psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
+  
+  do i=N_det_ref+1,N_det_generators
+    j = i-N_det_ref
+    do k=1,N_int
+      psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
+      psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
+      psi_selectors(k,1,i) = psi_non_ref(k,1,j)
+      psi_selectors(k,2,i) = psi_non_ref(k,2,j)
+    enddo
+    do k=1,N_st
+      psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
+      psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
+    enddo
+  enddo
+  
+  SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
+  SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
+
+  call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag,  N_st) 
+ 
+
+  print *, "Redundant PT2 :",pt2_redundant
+  print *, "Full      PT2 :",pt2
+  print *, lambda_mrcc_kept(0), N_det, N_det_ref, psi_coef(1,1), psi_ref_coef(1,1)
+  pt2 = pt2 - pt2_redundant
+  
+  print *,  'Final step' 
+  print *,  'N_det    = ', N_det 
+  print *,  'N_states = ', N_states 
+  print *,  'PT2      = ', pt2 
+  print *,  'E        = ', energy 
+  print *,  'E+PT2    = ', energy+pt2 
+  print *,  '-----' 
+ 
+
+  call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
+
+end 
+
+subroutine run_pt2(N_st,energy) 
+  implicit none 
+  integer :: i,j,k 
+  integer, intent(in)          :: N_st 
+  double precision, intent(in) :: energy(N_st) 
+  double precision :: pt2(N_st)
+  double precision :: norm_pert(N_st),H_pert_diag(N_st)
+  
+  pt2 = 0d0
+  !if(lambda_mrcc_pt2(0)  == 0) return
+  
+  print*,'Last iteration only to compute the PT2' 
+  
+  N_det_generators = N_det_cas
+  N_det_selectors = N_det_non_ref
+
+  do i=1,N_det_generators
+    do k=1,N_int
+      psi_det_generators(k,1,i) = psi_ref(k,1,i)
+      psi_det_generators(k,2,i) = psi_ref(k,2,i)
+    enddo
+    do k=1,N_st
+      psi_coef_generators(i,k) = psi_ref_coef(i,k)
+    enddo
+  enddo
+  do i=1,N_det
+    do k=1,N_int
+      psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
+      psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
+    enddo
+    do k=1,N_st
+      psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
+    enddo
+  enddo
+
+  SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
+  SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
+
+  call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag,  N_st) 
+  
+!  call ezfio_set_full_ci_energy_pt2(energy+pt2)
+
+  print *,  'Final step' 
+  print *,  'N_det    = ', N_det 
+  print *,  'N_states = ', N_states 
+  print *,  'PT2      = ', pt2 
+  print *,  'E        = ', energy 
+  print *,  'E+PT2    = ', energy+pt2 
+  print *,  '-----' 
+
+  call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
+
+end 
+
diff --git a/plugins/mrcepa0/mrsc2.irp.f b/plugins/mrcepa0/mrsc2.irp.f
new file mode 100644
index 00000000..d0f44a33
--- /dev/null
+++ b/plugins/mrcepa0/mrsc2.irp.f
@@ -0,0 +1,19 @@
+program mrsc2
+  implicit none
+  double precision, allocatable  :: energy(:)
+  allocate (energy(N_states))
+  
+  !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
+  mrmode = 2
+  read_wf = .True.
+  SOFT_TOUCH read_wf
+  call print_cas_coefs
+  call set_generators_bitmasks_as_holes_and_particles
+  call run(N_states,energy)
+  if(do_pt2_end)then
+    call run_pt2(N_states,energy)
+  endif
+  deallocate(energy)
+end
+
+
diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py
index cc1c8aa8..b495019a 100755
--- a/scripts/compilation/qp_create_ninja.py
+++ b/scripts/compilation/qp_create_ninja.py
@@ -788,10 +788,18 @@ def create_build_ninja_global():
                  "  command = module_handler.py clean --all",
                  "  description = Cleaning all modules", ""]
 
+    l_string += ["rule make_ocaml",
+                 "  command = make -C {0}/ocaml".format(QP_ROOT),
+                 "  pool = console",
+                 "  description = Compiling OCaml tools",
+                 ""]
+
+
     l_string += ["build dummy_target: update_build_ninja_root",
+                 "build ocaml_target: make_ocaml all",
                  "",
                  "build all: make_all dummy_target",
-                 "default all",
+                 "default ocaml_target",
                  "",
                  "build clean: make_clean dummy_target",
                  "", ]
diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py
index d7cd9c95..ef15c9b8 100755
--- a/scripts/ezfio_interface/ei_handler.py
+++ b/scripts/ezfio_interface/ei_handler.py
@@ -45,7 +45,7 @@ Optional:
                             (by default is one)
                             Example : 1, =sum(ao_num); (ao_num,3)
                             ATTENTION : The module and the value are separed by a "." not a "_".
-                            For exemple (determinants.n_det)
+                            For example (determinants.n_det)
     ezfio_name: <str>   The name for the EZFIO lib
                              (by default is <provider_name>)
     ezfio_dir: <str>    Will be the folder of EZFIO.
diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py
index ae0064cf..bd66611b 100755
--- a/scripts/generate_h_apply.py
+++ b/scripts/generate_h_apply.py
@@ -435,16 +435,17 @@ class H_apply_zmq(H_apply):
     norm_pert(k) = 0.d0
     H_pert_diag(k) = 0.d0
     norm_psi(k) = 0.d0
+    energy(k) = %s(k)
   enddo
-     """ 
+     """ % (self.energy)
      self.data["copy_buffer"] = """
-  do i=1,N_det_generators
-    do k=1,N_st
-      pt2(k) = pt2(k) + pt2_generators(k,i)
-      norm_pert(k) = norm_pert(k) + norm_pert_generators(k,i)
-      H_pert_diag(k) = H_pert_diag(k) + H_pert_diag_generators(k,i)
+    do i=1,N_det_generators
+      do k=1,N_st
+        pt2(k) = pt2(k) + pt2_generators(k,i)
+        norm_pert(k) = norm_pert(k) + norm_pert_generators(k,i)
+        H_pert_diag(k) = H_pert_diag(k) + H_pert_diag_generators(k,i)
+      enddo
     enddo
-  enddo
      """
 
   def set_selection_pt2(self,pert):
diff --git a/scripts/module/create_executables_list.sh b/scripts/module/create_executables_list.sh
index 66e9ef2d..8299a505 100755
--- a/scripts/module/create_executables_list.sh
+++ b/scripts/module/create_executables_list.sh
@@ -11,7 +11,7 @@ fi
 
 cd ${QP_ROOT}/data
 rm -f executables
-EXES=$(find -L ${QP_ROOT}/src -executable -type f | grep -e "${QP_ROOT}/src/[^/]*/[^/]*$" |sort ) 
+EXES=$(find -L ${QP_ROOT}/src -maxdepth 2 -depth -executable -type f | grep -e "${QP_ROOT}/src/[^/]*/[^/]*$" |sort ) 
 
 for EXE in $EXES
 do
diff --git a/scripts/module/qp_module.py b/scripts/module/qp_module.py
index 06ad5dd2..adeb3a46 100755
--- a/scripts/module/qp_module.py
+++ b/scripts/module/qp_module.py
@@ -213,7 +213,7 @@ def main(arguments):
             print "[ OK ]"
             print ""
             print "You can now compile as usual"
-            print "`cd {0} ; ninja` for exemple".format(QP_ROOT)
+            print "`cd {0} ; ninja` for example".format(QP_ROOT)
             print " or --in developement mode-- you can cd in a directory and compile here"
 
     elif arguments["uninstall"]:
diff --git a/scripts/qp_set_frozen_core.py b/scripts/qp_set_frozen_core.py
index 3f95a9e6..2bfd89e5 100755
--- a/scripts/qp_set_frozen_core.py
+++ b/scripts/qp_set_frozen_core.py
@@ -19,9 +19,13 @@ for charge in ezfio.nuclei_nucl_charge:
 
 mo_tot_num = ezfio.mo_basis_mo_tot_num
 
+if len(sys.argv)>2:
+  if sys.argv[2] == '-q':
+    print nb
+    sys.exit(0)
+
 if nb == 0:
   os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(mo_tot_num, sys.argv[1]) )
 else:
   os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) )
 
-
diff --git a/src/AO_Basis/EZFIO.cfg b/src/AO_Basis/EZFIO.cfg
index 34bf2879..9e548514 100644
--- a/src/AO_Basis/EZFIO.cfg
+++ b/src/AO_Basis/EZFIO.cfg
@@ -54,3 +54,25 @@ type: logical
 doc: If true, use AOs in Cartesian coordinates (6d,10f,...)
 interface: ezfio, provider
 default: false
+
+[integral_overlap]
+type: double precision
+doc: Overlap integrals in AO basis set
+size: (ao_basis.ao_num,ao_basis.ao_num)
+interface: ezfio
+default: false
+
+[integral_nuclear]
+type: double precision
+doc: Nucleus-electron integrals in AO basis set
+size: (ao_basis.ao_num,ao_basis.ao_num)
+interface: ezfio
+default: false
+
+[integral_kinetic]
+type: double precision
+doc: Kinetic energy integrals in AO basis set
+size: (ao_basis.ao_num,ao_basis.ao_num)
+interface: ezfio
+default: false
+
diff --git a/src/AO_Basis/README.rst b/src/AO_Basis/README.rst
index 0596085c..ae9acdf0 100644
--- a/src/AO_Basis/README.rst
+++ b/src/AO_Basis/README.rst
@@ -56,56 +56,72 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L24>`_
-  AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
+`ao_cartesian <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L65>`_
+  If true, use AOs in Cartesian coordinates (6d,10f,...)
+
+
+`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L25>`_
+  Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
+
+
+`ao_coef_normalization_factor <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L23>`_
+  Coefficients including the AO normalization
+
+
+`ao_coef_normalization_libint_factor <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L59>`_
+  Coefficients including the AO normalization
 
 
 `ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L22>`_
   Coefficients including the AO normalization
 
 
-`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L45>`_
+`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L92>`_
   Sorted primitives to accelerate 4 index MO transformation
 
 
-`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L71>`_
+`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L118>`_
   Transposed ao_coef_normalized_ordered
 
 
-`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L134>`_
-  expo for each primitive of each ao_basis
+`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L143>`_
+  Exponents for each primitive of each AO
 
 
-`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L46>`_
+`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L93>`_
   Sorted primitives to accelerate 4 index MO transformation
 
 
-`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L85>`_
+`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L132>`_
   Transposed ao_expo_ordered
 
 
-`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L99>`_
+`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L182>`_
   ao_l = l value of the AO: a+b+c in x^a y^b z^c
 
 
-`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L100>`_
+`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L184>`_
   ao_l = l value of the AO: a+b+c in x^a y^b z^c
 
 
-`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L216>`_
+`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L291>`_
   Undocumented
 
 
+`ao_l_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L183>`_
+  ao_l = l value of the AO: a+b+c in x^a y^b z^c
+
+
 `ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L6>`_
-  MD5 key characteristic of the AO basis
+  MD5 key, specific of the AO basis
 
 
-`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L112>`_
-  Index of the nuclei on which the ao is centered
+`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L123>`_
+  Index of the nucleus on which the AO is centered
 
 
-`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L68>`_
-  number of ao
+`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L84>`_
+  number of AOs
 
 
 `ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
@@ -137,11 +153,17 @@ Documentation
   :math:`\int \chi_i(r) \chi_j(r) dr)`
 
 
-`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L46>`_
-  power for each dimension for each ao_basis
+`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L45>`_
+  Powers of x, y and z for each AO
 
 
-`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L90>`_
+`ao_power_index <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L169>`_
+  Unique index given to a triplet of powers:
+  .br
+  1/2 (l-n_x)*(l-n_x+1) + n_z + 1
+
+
+`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L103>`_
   Number of primitives per atomic orbital
 
 
@@ -149,15 +171,63 @@ Documentation
   Undocumented
 
 
-`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L112>`_
+`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L159>`_
   Number of primitives per atomic orbital aligned
 
 
-`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L123>`_
+`ao_value <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos_value.irp.f#L1>`_
+  return the value of the ith ao at point r
+
+
+`cart_to_sphe_0 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L7>`_
+  Spherical -> Cartesian Transformation matrix for l=0
+
+
+`cart_to_sphe_1 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L18>`_
+  Spherical -> Cartesian Transformation matrix for l=1
+
+
+`cart_to_sphe_2 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L31>`_
+  Spherical -> Cartesian Transformation matrix for l=2
+
+
+`cart_to_sphe_3 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L49>`_
+  Spherical -> Cartesian Transformation matrix for l=3
+
+
+`cart_to_sphe_4 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L75>`_
+  Spherical -> Cartesian Transformation matrix for l=4
+
+
+`cart_to_sphe_5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L113>`_
+  Spherical -> Cartesian Transformation matrix for l=5
+
+
+`cart_to_sphe_6 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L169>`_
+  Spherical -> Cartesian Transformation matrix for l=6
+
+
+`cart_to_sphe_7 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L249>`_
+  Spherical -> Cartesian Transformation matrix for l=7
+
+
+`cart_to_sphe_8 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L361>`_
+  Spherical -> Cartesian Transformation matrix for l=8
+
+
+`cart_to_sphe_9 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/spherical_to_cartesian.irp.f#L512>`_
+  Spherical -> Cartesian Transformation matrix for l=9
+
+
+`give_all_aos_at_r <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos_value.irp.f#L34>`_
+  gives the values of aos at a given point r
+
+
+`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L197>`_
   character corresponding to the "L" value of an AO orbital
 
 
-`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L136>`_
+`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L211>`_
   Number of AOs per atom
 
 
@@ -169,21 +239,21 @@ Documentation
   Undocumented
 
 
-`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L149>`_
+`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L224>`_
   List of AOs attached on each atom
 
 
-`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L167>`_
+`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L242>`_
   Index of the shell type Aos and of the corresponding Aos
   Per convention, for P,D,F and G AOs, we take the index
   of the AO with the the corresponding power in the "X" axis
 
 
-`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L135>`_
+`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L210>`_
   Number of AOs per atom
 
 
-`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L168>`_
+`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L243>`_
   Index of the shell type Aos and of the corresponding Aos
   Per convention, for P,D,F and G AOs, we take the index
   of the AO with the the corresponding power in the "X" axis
diff --git a/src/AO_Basis/ao_overlap.irp.f b/src/AO_Basis/ao_overlap.irp.f
index 4487ff77..edf48b25 100644
--- a/src/AO_Basis/ao_overlap.irp.f
+++ b/src/AO_Basis/ao_overlap.irp.f
@@ -14,51 +14,60 @@
   double precision :: alpha, beta, c
   double precision :: A_center(3), B_center(3)
   integer :: power_A(3), power_B(3)
-  dim1=100
-  !$OMP PARALLEL DO SCHEDULE(GUIDED) &
-  !$OMP DEFAULT(NONE) &
-  !$OMP PRIVATE(A_center,B_center,power_A,power_B,&
-  !$OMP  overlap_x,overlap_y, overlap_z, overlap, &
-  !$OMP  alpha, beta,i,j,c) &
-  !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
-  !$OMP  ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
-  !$OMP  ao_expo_ordered_transp,dim1)
-  do j=1,ao_num
-   A_center(1) = nucl_coord( ao_nucl(j), 1 )
-   A_center(2) = nucl_coord( ao_nucl(j), 2 )
-   A_center(3) = nucl_coord( ao_nucl(j), 3 )
-   power_A(1)  = ao_power( j, 1 )
-   power_A(2)  = ao_power( j, 2 )
-   power_A(3)  = ao_power( j, 3 )
-   !DEC$ VECTOR ALIGNED
-   !DEC$ VECTOR ALWAYS
-   do i= 1,ao_num
-    ao_overlap(i,j)= 0.d0
-    ao_overlap_x(i,j)= 0.d0
-    ao_overlap_y(i,j)= 0.d0
-    ao_overlap_z(i,j)= 0.d0
-    B_center(1) = nucl_coord( ao_nucl(i), 1 )
-    B_center(2) = nucl_coord( ao_nucl(i), 2 )
-    B_center(3) = nucl_coord( ao_nucl(i), 3 )
-    power_B(1)  = ao_power( i, 1 )
-    power_B(2)  = ao_power( i, 2 )
-    power_B(3)  = ao_power( i, 3 )
-    do n = 1,ao_prim_num(j)
-     alpha = ao_expo_ordered_transp(n,j)
-     !DEC$ VECTOR ALIGNED
-     do l = 1, ao_prim_num(i)
-      beta = ao_expo_ordered_transp(l,i)
-      call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
-      c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
-      ao_overlap(i,j) += c * overlap
-      ao_overlap_x(i,j) += c * overlap_x
-      ao_overlap_y(i,j) += c * overlap_y
-      ao_overlap_z(i,j) += c * overlap_z
-     enddo
+!   if (read_ao_one_integrals) then
+!     call ezfio_get_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
+!     print *,  'AO overlap integrals read from disk'
+!  else
+    dim1=100
+    !$OMP PARALLEL DO SCHEDULE(GUIDED) &
+    !$OMP DEFAULT(NONE) &
+    !$OMP PRIVATE(A_center,B_center,power_A,power_B,&
+    !$OMP  overlap_x,overlap_y, overlap_z, overlap, &
+    !$OMP  alpha, beta,i,j,c) &
+    !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
+    !$OMP  ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
+    !$OMP  ao_expo_ordered_transp,dim1)
+    do j=1,ao_num
+    A_center(1) = nucl_coord( ao_nucl(j), 1 )
+    A_center(2) = nucl_coord( ao_nucl(j), 2 )
+    A_center(3) = nucl_coord( ao_nucl(j), 3 )
+    power_A(1)  = ao_power( j, 1 )
+    power_A(2)  = ao_power( j, 2 )
+    power_A(3)  = ao_power( j, 3 )
+    !DEC$ VECTOR ALIGNED
+    !DEC$ VECTOR ALWAYS
+    do i= 1,ao_num
+      ao_overlap(i,j)= 0.d0
+      ao_overlap_x(i,j)= 0.d0
+      ao_overlap_y(i,j)= 0.d0
+      ao_overlap_z(i,j)= 0.d0
+      B_center(1) = nucl_coord( ao_nucl(i), 1 )
+      B_center(2) = nucl_coord( ao_nucl(i), 2 )
+      B_center(3) = nucl_coord( ao_nucl(i), 3 )
+      power_B(1)  = ao_power( i, 1 )
+      power_B(2)  = ao_power( i, 2 )
+      power_B(3)  = ao_power( i, 3 )
+      do n = 1,ao_prim_num(j)
+      alpha = ao_expo_ordered_transp(n,j)
+      !DEC$ VECTOR ALIGNED
+      do l = 1, ao_prim_num(i)
+        beta = ao_expo_ordered_transp(l,i)
+        call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
+        c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
+        ao_overlap(i,j) += c * overlap
+        ao_overlap_x(i,j) += c * overlap_x
+        ao_overlap_y(i,j) += c * overlap_y
+        ao_overlap_z(i,j) += c * overlap_z
+      enddo
+      enddo
     enddo
-   enddo
-  enddo
-  !$OMP END PARALLEL DO
+    enddo
+    !$OMP END PARALLEL DO
+!  endif
+!  if (write_ao_one_integrals) then
+!     call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
+!     print *,  'AO overlap integrals written to disk'
+!  endif
 
 END_PROVIDER
 
diff --git a/src/Bitmask/README.rst b/src/Bitmask/README.rst
index 697ef620..fbf13d22 100644
--- a/src/Bitmask/README.rst
+++ b/src/Bitmask/README.rst
@@ -72,16 +72,16 @@ Documentation
   Transform a bit string to a string for printing
 
 
-`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L220>`_
+`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L277>`_
   Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
 
 
-`cis_ijkl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L32>`_
-  Bitmask to include all possible single excitations from Hartree-Fock
+`closed_shell_ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L518>`_
+  Undocumented
 
 
-`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L344>`_
-  Reunion of the inactive, active and virtual bitmasks
+`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L452>`_
+  Core orbitals bitmask
 
 
 `debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L120>`_
@@ -98,7 +98,11 @@ Documentation
   Bitmask to include all possible MOs
 
 
-`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L147>`_
+`full_ijkl_bitmask_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L29>`_
+  Undocumented
+
+
+`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L190>`_
   Bitmasks for generator determinants.
   (N_int, alpha/beta, hole/particle, generator).
   .br
@@ -118,7 +122,7 @@ Documentation
   .br
 
 
-`generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L103>`_
+`generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L131>`_
   Bitmasks for generator determinants.
   (N_int, alpha/beta, hole/particle, generator).
   .br
@@ -138,64 +142,160 @@ Documentation
   .br
 
 
-`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L44>`_
+`hf_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L41>`_
   Hartree Fock bit mask
 
 
-`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L358>`_
+`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L469>`_
   Current bitmask for the generators
 
 
-`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L254>`_
-  Bitmasks for the inactive orbitals that are excited in post CAS method
+`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L321>`_
+  inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
+  in post CAS methods
+  n_inact_orb   : Number of inactive orbitals
+  virt_bitmask  : Bitmaks of vritual orbitals which are supposed to be recieve electrons
+  in post CAS methods
+  n_virt_orb    : Number of virtual orbitals
 
 
-`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L332>`_
+`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L425>`_
   Reunion of the inactive and virtual bitmasks
 
 
+`index_holes_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L260>`_
+  Index of the holes in the generators_bitmasks
+
+
+`index_particl_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L271>`_
+  Index of the holes in the generators_bitmasks
+
+
+`initialize_bitmask_to_restart_ones <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L3>`_
+  Initialization of the generators_bitmask to the restart bitmask
+
+
+`is_a_1h <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L476>`_
+  Undocumented
+
+
+`is_a_1h1p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L454>`_
+  Undocumented
+
+
+`is_a_1h2p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L465>`_
+  Undocumented
+
+
+`is_a_1p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L487>`_
+  Undocumented
+
+
+`is_a_2p <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L498>`_
+  Undocumented
+
+
 `is_a_two_holes_two_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L206>`_
   Undocumented
 
 
-`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L298>`_
+`is_the_hole_in_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/find_hole.irp.f#L1>`_
   Undocumented
 
 
+`is_the_particl_in_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/find_hole.irp.f#L29>`_
+  Undocumented
+
+
+`list_act <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L502>`_
+  list of active orbitals
+
+
+`list_core <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L437>`_
+  List of the core orbitals that are never excited in post CAS method
+
+
+`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L370>`_
+  list_inact : List of the inactive orbitals which are supposed to be doubly excited
+  in post CAS methods
+  list_virt  : List of vritual orbitals which are supposed to be recieve electrons
+  in post CAS methods
+
+
 `list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L29>`_
   Returns the physical string "string(N_int,2)" from the array of
   occupations "list(N_int*bit_kind_size,2)
 
 
-`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L299>`_
-  Undocumented
+`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L371>`_
+  list_inact : List of the inactive orbitals which are supposed to be doubly excited
+  in post CAS methods
+  list_virt  : List of vritual orbitals which are supposed to be recieve electrons
+  in post CAS methods
 
 
-`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L190>`_
+`modify_bitmasks_for_hole <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L25>`_
+  modify the generators_bitmask in order that one can only excite
+  the electrons occupying i_hole
+
+
+`modify_bitmasks_for_hole_in_out <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L60>`_
+  modify the generators_bitmask in order that one can only excite
+  the electrons occupying i_hole
+
+
+`modify_bitmasks_for_particl <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L83>`_
+  modify the generators_bitmask in order that one can only excite
+  the electrons to the orbital i_part
+
+
+`n_act_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L490>`_
+  number of active orbitals
+
+
+`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L247>`_
   Number of bitmasks for CAS
 
 
-`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L70>`_
+`n_core_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L453>`_
+  Core orbitals bitmask
+
+
+`n_generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L67>`_
   Number of bitmasks for generators
 
 
-`n_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L256>`_
-  Bitmasks for the inactive orbitals that are excited in post CAS method
+`n_generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L98>`_
+  Number of bitmasks for generators
+
+
+`n_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L323>`_
+  inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
+  in post CAS methods
+  n_inact_orb   : Number of inactive orbitals
+  virt_bitmask  : Bitmaks of vritual orbitals which are supposed to be recieve electrons
+  in post CAS methods
+  n_virt_orb    : Number of virtual orbitals
 
 
 `n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
   Number of 64-bit integers needed to represent determinants as binary strings
 
 
-`n_virt_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L257>`_
-  Bitmasks for the inactive orbitals that are excited in post CAS method
+`n_virt_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L324>`_
+  inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
+  in post CAS methods
+  n_inact_orb   : Number of inactive orbitals
+  virt_bitmask  : Bitmaks of vritual orbitals which are supposed to be recieve electrons
+  in post CAS methods
+  n_virt_orb    : Number of virtual orbitals
 
 
 `number_of_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L1>`_
   Undocumented
 
 
-`number_of_holes_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L394>`_
+`number_of_holes_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L400>`_
   Undocumented
 
 
@@ -203,7 +303,7 @@ Documentation
   Undocumented
 
 
-`number_of_particles_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L422>`_
+`number_of_particles_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L428>`_
   Undocumented
 
 
@@ -211,22 +311,61 @@ Documentation
   Subroutine to print the content of a determinant using the '+-' notation
 
 
+`print_generators_bitmasks_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L169>`_
+  Undocumented
+
+
+`print_generators_bitmasks_holes_for_one_generator <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L213>`_
+  Undocumented
+
+
+`print_generators_bitmasks_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L191>`_
+  Undocumented
+
+
+`print_generators_bitmasks_particles_for_one_generator <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L236>`_
+  Undocumented
+
+
 `print_spindet <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L171>`_
   Subroutine to print the content of a determinant using the '+-' notation
 
 
-`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L62>`_
+`ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L59>`_
   Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
 
 
-`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L319>`_
+`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L412>`_
   Reunion of the inactive, active and virtual bitmasks
 
 
-`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L367>`_
+`reunion_of_cas_inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L528>`_
+  Reunion of the inactive, active and virtual bitmasks
+
+
+`reunion_of_core_inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L397>`_
+  Reunion of the inactive, active and virtual bitmasks
+
+
+`set_bitmask_hole_as_input <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L144>`_
+  set the generators_bitmask for the holes
+  as the input_bimask
+
+
+`set_bitmask_particl_as_input <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/modify_bitmasks.irp.f#L119>`_
+  set the generators_bitmask for the particles
+  as the input_bimask
+
+
+`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L478>`_
   Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
 
 
-`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L255>`_
-  Bitmasks for the inactive orbitals that are excited in post CAS method
+`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L322>`_
+  inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
+  in post CAS methods
+  n_inact_orb   : Number of inactive orbitals
+  virt_bitmask  : Bitmaks of vritual orbitals which are supposed to be recieve electrons
+  in post CAS methods
+  n_virt_orb    : Number of virtual orbitals
 
diff --git a/src/Davidson/EZFIO.cfg b/src/Davidson/EZFIO.cfg
new file mode 100644
index 00000000..415e359e
--- /dev/null
+++ b/src/Davidson/EZFIO.cfg
@@ -0,0 +1,12 @@
+[threshold_davidson]
+type: Threshold
+doc: Thresholds of Davidson's algorithm
+interface: ezfio,provider,ocaml
+default: 1.e-12
+
+[n_states_diag]
+type: States_number
+doc: n_states_diag
+default: 10
+interface: ezfio,provider,ocaml
+
diff --git a/src/Davidson/NEEDED_CHILDREN_MODULES b/src/Davidson/NEEDED_CHILDREN_MODULES
new file mode 100644
index 00000000..aae89501
--- /dev/null
+++ b/src/Davidson/NEEDED_CHILDREN_MODULES
@@ -0,0 +1 @@
+Determinants
diff --git a/src/Davidson/davidson_parallel.irp.f b/src/Davidson/davidson_parallel.irp.f
new file mode 100644
index 00000000..50b58f67
--- /dev/null
+++ b/src/Davidson/davidson_parallel.irp.f
@@ -0,0 +1,576 @@
+
+!brought to you by garniroy inc.
+
+use bitmasks
+use f77_zmq
+
+subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
+  
+  implicit none
+  
+
+  integer             , intent(in)        :: blockb, bs, blockb2, istep
+  integer             , intent(inout)     :: N
+  integer             , intent(inout)     :: idx(bs)
+  double precision    , intent(inout)     :: vt(N_states_diag, bs)
+  double precision    , intent(inout)     :: st(N_states_diag, bs)
+  
+  integer :: i,ii, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi
+  integer(bit_kind) :: sorted_i(N_int)
+  double precision :: s2, hij
+  logical, allocatable :: wrotten(:)
+  
+  allocate(wrotten(bs))
+  wrotten = .false.
+  PROVIDE dav_det
+
+  ii=0
+  sh = blockb
+  do sh2=1,shortcut_(0,1)
+    exa = 0
+    do ni=1,N_int
+      exa = exa + popcnt(xor(version_(ni,sh,1), version_(ni,sh2,1)))
+    end do
+    if(exa > 2) cycle
+    
+    do i=blockb2+shortcut_(sh,1),shortcut_(sh+1,1)-1, istep
+      ii = i - shortcut_(blockb,1) + 1
+
+      org_i =  sort_idx_(i,1)
+      do ni=1,N_int
+        sorted_i(ni) = sorted_(ni,i,1)
+      enddo
+      
+      do j=shortcut_(sh2,1), shortcut_(sh2+1,1)-1
+        if(i == j) cycle
+        org_j = sort_idx_(j,1)
+        ext = exa
+        do ni=1,N_int
+          ext = ext + popcnt(xor(sorted_i(ni), sorted_(ni,j,1)))
+        end do
+        if(ext <= 4) then
+          call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2) 
+          call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
+          if(.not. wrotten(ii)) then
+            wrotten(ii) = .true.
+            idx(ii) = org_i
+            vt (:,ii) = 0d0
+            st (:,ii) = 0d0
+          end if
+          do istate=1,N_states_diag
+            vt (istate,ii) += hij*dav_ut(istate,org_j)
+            st (istate,ii) += s2*dav_ut(istate,org_j)
+          enddo
+        endif
+      enddo
+    enddo
+  enddo
+  
+
+  if (blockb <= shortcut_(0,2)) then
+    sh=blockb
+    do sh2=sh, shortcut_(0,2), shortcut_(0,1)
+      do i=blockb2+shortcut_(sh2,2),shortcut_(sh2+1,2)-1, istep
+        ii += 1
+        org_i = sort_idx_(i,2)
+        do j=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
+          if(i == j) cycle
+          org_j = sort_idx_(j,2)
+          ext = 0
+          do ni=1,N_int
+            ext = ext + popcnt(xor(sorted_(ni,i,2), sorted_(ni,j,2)))
+          end do
+          if(ext == 4) then
+          call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
+          call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
+          if(.not. wrotten(ii)) then
+            wrotten(ii) = .true.
+            idx(ii) = org_i
+            vt (:,ii) = 0d0
+            st (:,ii) = 0d0
+          end if
+          do istate=1,N_states_diag
+            vt (istate,ii) += hij*dav_ut(istate,org_j)
+            st (istate,ii) += s2*dav_ut(istate,org_j)
+          enddo
+          end if
+        end do
+      end do
+    enddo
+  endif
+
+  N=0
+  do i=1,bs
+    if(wrotten(i)) then
+      N += 1
+      idx(N) = idx(i)
+      vt(:,N) = vt(:,i)
+      st(:,N) = st(:,i)
+    end if
+  end do
+
+
+end subroutine
+
+
+
+
+subroutine davidson_collect(N, idx, vt, st , v0t, s0t)
+  implicit none
+
+
+  integer             , intent(in)        :: N
+  integer             , intent(in)        :: idx(N)
+  double precision    , intent(in)        :: vt(N_states_diag, N)
+  double precision    , intent(in)        :: st(N_states_diag, N)
+  double precision    , intent(inout)     :: v0t(N_states_diag,dav_size)
+  double precision    , intent(inout)     :: s0t(N_states_diag,dav_size)
+
+  integer :: i, j, k
+
+  !DIR$ IVDEP
+  do i=1,N
+    k = idx(i)
+    !DIR$ IVDEP
+    do j=1,N_states_diag
+      v0t(j,k) = v0t(j,k) + vt(j,i)
+      s0t(j,k) = s0t(j,k) + st(j,i)
+    enddo
+  end do
+end subroutine
+
+
+subroutine davidson_init(zmq_to_qp_run_socket,n,n_st_8,ut)
+  use f77_zmq
+  implicit none
+  
+  integer(ZMQ_PTR), intent(out)  :: zmq_to_qp_run_socket
+  integer, intent(in) :: n, n_st_8
+  double precision, intent(in) :: ut(n_st_8,n)
+  integer :: i,k
+
+  
+  dav_size = n
+  touch dav_size
+
+  do i=1,n
+    do k=1,N_int
+      dav_det(k,1,i) = psi_det(k,1,i)
+      dav_det(k,2,i) = psi_det(k,2,i)
+    enddo
+  enddo
+  do i=1,n
+    do k=1,N_states_diag
+      dav_ut(k,i) = ut(k,i)
+    enddo
+  enddo
+
+  touch dav_det dav_ut
+
+  call new_parallel_job(zmq_to_qp_run_socket,"davidson")
+end subroutine
+
+
+
+subroutine davidson_add_task(zmq_to_qp_run_socket, blockb, blockb2, istep)
+  use f77_zmq
+  implicit none
+  
+  integer(ZMQ_PTR)    ,intent(in)    :: zmq_to_qp_run_socket
+  integer             ,intent(in)    :: blockb, blockb2, istep
+  character*(512)                    :: task 
+  
+  
+  write(task,*) blockb, blockb2, istep
+  call add_task_to_taskserver(zmq_to_qp_run_socket, task)
+end subroutine
+
+
+
+subroutine davidson_slave_inproc(i)
+  implicit none
+  integer, intent(in)            :: i
+
+  call davidson_run_slave(1,i)
+end
+
+
+subroutine davidson_slave_tcp(i)
+  implicit none
+  integer, intent(in)            :: i
+  
+  call davidson_run_slave(0,i)
+end
+
+
+
+subroutine davidson_run_slave(thread,iproc)
+  use f77_zmq
+  implicit none
+
+  integer,  intent(in)           :: thread, iproc
+
+  integer                        :: worker_id, task_id, blockb
+  character*(512)                :: task
+
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
+
+  integer(ZMQ_PTR), external     :: new_zmq_push_socket
+  integer(ZMQ_PTR)               :: zmq_socket_push
+
+  
+
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  zmq_socket_push      = new_zmq_push_socket(thread)
+  call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
+  if(worker_id == -1) then
+    print *, "WORKER -1"
+    call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+    call end_zmq_push_socket(zmq_socket_push,thread)
+    return
+  end if
+  
+  call davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
+  call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
+  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+  call end_zmq_push_socket(zmq_socket_push,thread)
+end subroutine
+
+
+
+subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
+  use f77_zmq
+  implicit none
+  
+  integer(ZMQ_PTR),intent(in)   :: zmq_to_qp_run_socket
+  integer(ZMQ_PTR),intent(in)   :: zmq_socket_push
+  integer,intent(in)            :: worker_id
+  integer :: task_id
+  character*(512) :: task
+  
+
+  integer                  :: blockb, blockb2, istep
+  integer                  :: N
+  integer             ,  allocatable      :: idx(:)
+  double precision    ,  allocatable      :: vt(:,:)
+  double precision    ,  allocatable      :: st(:,:)
+  
+  integer :: bs, i, j
+  
+  allocate(idx(1), vt(1,1), st(1,1))
+
+  do
+    call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
+    if(task_id == 0) exit
+    read (task,*) blockb, blockb2, istep
+    bs = shortcut_(blockb+1,1) - shortcut_(blockb, 1)
+    do i=blockb, shortcut_(0,2), shortcut_(0,1)
+    do j=i, min(i, shortcut_(0,2))
+      bs += shortcut_(j+1,2) - shortcut_(j, 2)
+    end do
+    end do
+    if(bs > size(idx)) then
+      deallocate(idx, vt, st)
+      allocate(idx(bs)) 
+      allocate(vt(N_states_diag, bs)) 
+      allocate(st(N_states_diag, bs))
+    end if
+  
+    call davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
+    call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
+    call davidson_push_results(zmq_socket_push, blockb, blockb2, N, idx, vt, st, task_id)
+  end do
+
+end subroutine
+
+
+
+subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
+  use f77_zmq
+  implicit none
+  
+  integer(ZMQ_PTR)    ,intent(in)    :: zmq_socket_push
+  integer             ,intent(in)    :: task_id
+
+  integer             ,intent(in)    :: blockb, blocke
+  integer             ,intent(in)    :: N
+  integer             ,intent(in)    :: idx(N)
+  double precision    ,intent(in)    :: vt(N_states_diag, N)
+  double precision    ,intent(in)    :: st(N_states_diag, N)
+  integer                            :: rc
+
+  rc = f77_zmq_send( zmq_socket_push, blockb, 4, ZMQ_SNDMORE)
+  if(rc /= 4) stop "davidson_push_results failed to push blockb"
+
+  rc = f77_zmq_send( zmq_socket_push, blocke, 4, ZMQ_SNDMORE)
+  if(rc /= 4) stop "davidson_push_results failed to push blocke"
+  
+  rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE)
+  if(rc /= 4) stop "davidson_push_results failed to push N"
+
+  rc = f77_zmq_send( zmq_socket_push, idx, 4*N, ZMQ_SNDMORE)
+  if(rc /= 4*N) stop "davidson_push_results failed to push idx"
+
+  rc = f77_zmq_send( zmq_socket_push, vt, 8*N_states_diag* N, ZMQ_SNDMORE)
+  if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to push vt"
+
+  rc = f77_zmq_send( zmq_socket_push, st, 8*N_states_diag* N, ZMQ_SNDMORE)
+  if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to push st"
+
+  rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
+  if(rc /= 4) stop "davidson_push_results failed to push task_id"
+end subroutine
+
+
+
+subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
+  use f77_zmq
+  implicit none
+  
+  integer(ZMQ_PTR)    ,intent(in)     :: zmq_socket_pull
+  integer             ,intent(out)    :: task_id
+  integer             ,intent(out)    :: blockb, blocke
+  integer             ,intent(out)    :: N
+  integer             ,intent(out)    :: idx(*)
+  double precision    ,intent(out)    :: vt(N_states_diag, *)
+  double precision    ,intent(out)    :: st(N_states_diag, *)
+
+  integer                            :: rc
+
+  rc = f77_zmq_recv( zmq_socket_pull, blockb, 4, 0)
+  if(rc /= 4) stop "davidson_push_results failed to pull blockb"
+  
+  rc = f77_zmq_recv( zmq_socket_pull, blocke, 4, 0)
+  if(rc /= 4) stop "davidson_push_results failed to pull blocke"
+  
+  rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
+  if(rc /= 4) stop "davidson_push_results failed to pull N"
+  
+  rc = f77_zmq_recv( zmq_socket_pull, idx, 4*N, 0)
+  if(rc /= 4*N) stop "davidson_push_results failed to pull idx"
+
+  rc = f77_zmq_recv( zmq_socket_pull, vt, 8*N_states_diag* N, 0)
+  if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to pull vt"
+
+  rc = f77_zmq_recv( zmq_socket_pull, st, 8*N_states_diag* N, 0)
+  if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to pull st"
+
+  rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
+  if(rc /= 4) stop "davidson_pull_results failed to pull task_id"
+end subroutine
+
+
+
+subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LDA)
+  use f77_zmq
+  implicit none
+
+  integer                        :: LDA
+  integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
+  integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
+  
+  double precision    ,intent(inout) :: v0(LDA, N_states_diag)
+  double precision    ,intent(inout) :: s0(LDA, N_states_diag)
+  
+  integer                          :: more, task_id, taskn
+  
+  integer                        :: blockb, blocke
+  integer                        :: N
+  integer             , allocatable :: idx(:)
+  double precision    , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
+  double precision    , allocatable :: st(:,:)
+  
+  integer :: msize
+
+  msize = (1 + max_blocksize)*2
+  allocate(idx(msize)) 
+  allocate(vt(N_states_diag, msize)) 
+  allocate(st(N_states_diag, msize)) 
+  allocate(v0t(N_states_diag, dav_size)) 
+  allocate(s0t(N_states_diag, dav_size)) 
+  
+  v0t = 00.d0
+  s0t = 00.d0
+
+  more = 1
+  
+  do while (more == 1)
+    call davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
+    !DIR$ FORCEINLINE
+    call davidson_collect(N, idx, vt, st , v0t, s0t)
+    call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
+  end do
+  deallocate(idx,vt,st)
+
+  integer :: i,j
+  !DIR$ IVDEP
+  do j=1,N_states_diag
+   !DIR$ IVDEP
+   do i=1,dav_size
+     v0(i,j) = v0t(j,i)
+     s0(i,j) = s0t(j,i)
+   enddo
+  enddo
+
+  deallocate(v0t,s0t)
+end subroutine
+
+
+subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA)
+  use f77_zmq
+  implicit none
+  
+  integer                        :: LDA
+  integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR)               :: zmq_collector
+  integer(ZMQ_PTR), external     :: new_zmq_pull_socket
+  integer(ZMQ_PTR)               :: zmq_socket_pull
+  
+  integer :: i
+  integer, external              :: omp_get_thread_num
+
+  double precision    , intent(inout)     :: v0(LDA, N_states_diag)
+  double precision    , intent(inout)     :: s0(LDA, N_states_diag)
+  
+  call zmq_set_running(zmq_to_qp_run_socket)
+  
+  zmq_collector = new_zmq_to_qp_run_socket()
+  zmq_socket_pull = new_zmq_pull_socket()
+  i = omp_get_thread_num()
+  
+  
+  PROVIDE nproc
+  
+  !$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(i)
+  i = omp_get_thread_num()
+  if (i == 0 ) then
+    call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0, LDA)
+    call end_zmq_to_qp_run_socket(zmq_collector)
+    call end_zmq_pull_socket(zmq_socket_pull)
+    call davidson_miniserver_end()
+  else if (i == 1 ) then
+    call davidson_miniserver_run ()
+  else
+    call davidson_slave_inproc(i)
+  endif
+  !$OMP END PARALLEL
+
+  call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
+end subroutine
+
+
+
+subroutine davidson_miniserver_run()
+  use f77_zmq
+  implicit none
+  integer(ZMQ_PTR)        responder
+  character*(64)          address
+  character(len=:), allocatable :: buffer
+  integer                 rc
+  
+  allocate (character(len=20) :: buffer)
+  address = 'tcp://*:11223'
+  
+  responder = f77_zmq_socket(zmq_context, ZMQ_REP)
+  rc        = f77_zmq_bind(responder,address)
+  
+  do
+    rc = f77_zmq_recv(responder, buffer, 5, 0)
+    if (buffer(1:rc) /= 'end') then
+      rc = f77_zmq_send (responder, dav_size, 4, ZMQ_SNDMORE)
+      rc = f77_zmq_send (responder, dav_det, 16*N_int*dav_size, ZMQ_SNDMORE)
+      rc = f77_zmq_send (responder, dav_ut, 8*dav_size*N_states_diag, 0)
+    else
+      rc = f77_zmq_send (responder, "end", 3, 0)
+      exit
+    endif
+  enddo
+
+  rc = f77_zmq_close(responder)
+end subroutine
+
+
+subroutine davidson_miniserver_end()
+  implicit none
+  use f77_zmq
+  
+  integer(ZMQ_PTR)        requester
+  character*(64)          address
+  integer                 rc
+  character*(64)          buf
+  
+  address = trim(qp_run_address_tcp)//':11223'
+  requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
+  rc        = f77_zmq_connect(requester,address)
+
+  rc = f77_zmq_send(requester, "end", 3, 0)
+  rc = f77_zmq_recv(requester, buf, 3, 0)
+  rc = f77_zmq_close(requester)
+end subroutine
+
+  
+subroutine davidson_miniserver_get()
+  implicit none
+  use f77_zmq
+  
+  integer(ZMQ_PTR)        requester
+  character*(64)          address
+  character*(20)          buffer
+  integer                 rc
+  
+  address = trim(qp_run_address_tcp)//':11223'
+  
+  requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
+  rc        = f77_zmq_connect(requester,address)
+
+  rc = f77_zmq_send(requester, "Hello", 5, 0)
+  rc = f77_zmq_recv(requester, dav_size, 4, 0)
+  TOUCH dav_size
+  rc = f77_zmq_recv(requester, dav_det, 16*N_int*dav_size, 0)
+  rc = f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states_diag, 0)
+  TOUCH dav_det dav_ut
+
+  
+end subroutine
+
+
+
+ BEGIN_PROVIDER [ integer(bit_kind), dav_det, (N_int, 2, dav_size) ]
+&BEGIN_PROVIDER [ double precision, dav_ut, (N_states_diag, dav_size) ]
+ use bitmasks
+ implicit none
+ BEGIN_DOC
+! Temporary arrays for parallel davidson
+!
+! Touched in davidson_miniserver_get
+ END_DOC
+ dav_det = 0_bit_kind
+ dav_ut = -huge(1.d0)
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ integer, dav_size ]
+ implicit none
+ BEGIN_DOC
+! Size of the arrays for Davidson
+!
+! Touched in davidson_miniserver_get
+ END_DOC
+ dav_size = 1
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [ integer, shortcut_, (0:dav_size+1, 2) ]
+&BEGIN_PROVIDER [ integer(bit_kind), version_, (N_int, dav_size, 2) ]
+&BEGIN_PROVIDER [ integer(bit_kind), sorted_, (N_int, dav_size, 2) ]
+&BEGIN_PROVIDER [ integer, sort_idx_, (dav_size, 2) ]
+&BEGIN_PROVIDER [ integer, max_blocksize ]
+implicit none
+  call sort_dets_ab_v(dav_det, sorted_(1,1,1), sort_idx_(1,1), shortcut_(0,1), version_(1,1,1), dav_size, N_int)
+  call sort_dets_ba_v(dav_det, sorted_(1,1,2), sort_idx_(1,2), shortcut_(0,2), version_(1,1,2), dav_size, N_int)
+  max_blocksize = max(shortcut_(0,1), shortcut_(0,2))
+END_PROVIDER
+
+
diff --git a/src/Davidson/davidson_slave.irp.f b/src/Davidson/davidson_slave.irp.f
new file mode 100644
index 00000000..e28712e2
--- /dev/null
+++ b/src/Davidson/davidson_slave.irp.f
@@ -0,0 +1,39 @@
+program davidson_slave
+  use f77_zmq
+  implicit none
+
+
+  integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR) :: zmq_to_qp_run_socket
+  double precision :: energy(N_states_diag)
+  character*(64) :: state
+  
+  call provide_everything
+  call switch_qp_run_to_master
+  
+  zmq_context = f77_zmq_ctx_new ()
+  zmq_state = 'davidson'
+  state = 'Waiting'
+
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+
+  do
+    call wait_for_state(zmq_state,state)
+    if(trim(state) /= "davidson") exit
+    call davidson_miniserver_get()
+    
+    integer :: rc, i
+ 
+    print *,  'Davidson slave running'
+ 
+    !$OMP PARALLEL PRIVATE(i)
+    i = omp_get_thread_num()
+    call davidson_slave_tcp(i)
+    !$OMP END PARALLEL
+  end do
+end
+
+subroutine provide_everything
+  PROVIDE mo_bielec_integrals_in_map psi_det_sorted_bit N_states_diag zmq_context
+end subroutine
+
diff --git a/src/Determinants/davidson.irp.f b/src/Davidson/diagonalization.irp.f
similarity index 62%
rename from src/Determinants/davidson.irp.f
rename to src/Davidson/diagonalization.irp.f
index 7c1f43c2..085a35b7 100644
--- a/src/Determinants/davidson.irp.f
+++ b/src/Davidson/diagonalization.irp.f
@@ -1,21 +1,4 @@
-BEGIN_PROVIDER [ integer, davidson_iter_max ]
-  implicit none
-  BEGIN_DOC
-  ! Max number of Davidson iterations
-  END_DOC
-  davidson_iter_max = 100
-END_PROVIDER
-
-BEGIN_PROVIDER [ integer, davidson_sze_max ]
-  implicit none
-  BEGIN_DOC
-  ! Max number of Davidson sizes
-  END_DOC
-  ASSERT (davidson_sze_max <= davidson_iter_max)
-  davidson_sze_max = max(8,2*N_states_diag)
-END_PROVIDER
-
-subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
+subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
   use bitmasks
   implicit none
   BEGIN_DOC
@@ -36,9 +19,9 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
   !
   ! Initial guess vectors are not necessarily orthonormal
   END_DOC
-  integer, intent(in)            :: dim_in, sze, N_st, Nint, iunit
+  integer, intent(in)            :: dim_in, sze, N_st, N_st_diag, Nint, iunit
   integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
-  double precision, intent(inout) :: u_in(dim_in,N_st)
+  double precision, intent(inout) :: u_in(dim_in,N_st_diag)
   double precision, intent(out)  :: energies(N_st)
   double precision, allocatable  :: H_jj(:)
   
@@ -61,7 +44,7 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
   !$OMP END DO 
   !$OMP END PARALLEL
 
-  call davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)
+  call davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
   deallocate (H_jj)
 end
 
@@ -69,6 +52,9 @@ end
 logical function det_inf(key1, key2, Nint)
   use bitmasks
   implicit none
+  BEGIN_DOC
+! Ordering function for determinants
+  END_DOC
   integer,intent(in)                 :: Nint
   integer(bit_kind),intent(in)       :: key1(Nint, 2), key2(Nint, 2)
   integer                            :: i,j
@@ -91,7 +77,6 @@ end function
 subroutine tamiser(key, idx, no, n, Nint, N_key)
   use bitmasks
   implicit none
-  
   BEGIN_DOC
 ! Uncodumented : TODO
   END_DOC
@@ -241,8 +226,8 @@ subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint)
   END_DOC
   integer, intent(in)                   :: Nint, N_key
   integer(bit_kind),intent(inout)       :: key(Nint,2,N_key)
-  integer,intent(out)                   :: idx(N_key)
-  integer,intent(out)                   :: shortcut(0:N_key+1)
+  integer,intent(inout)                   :: idx(N_key)
+  integer,intent(inout)                   :: shortcut(0:N_key+1)
   integer(bit_kind)                     :: tmp(Nint, 2)
   integer                               :: tmpidx,i,ni
   
@@ -285,7 +270,7 @@ subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint)
 end subroutine
 
 
-subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)
+subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
   use bitmasks
   implicit none
   BEGIN_DOC
@@ -303,40 +288,45 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
   ! sze : Number of determinants
   !
   ! N_st : Number of eigenstates
+  ! 
+  ! N_st_diag : Number of states in which H is diagonalized
   !
   ! iunit : Unit for the I/O
   !
   ! Initial guess vectors are not necessarily orthonormal
   END_DOC
-  integer, intent(in)            :: dim_in, sze, N_st, Nint
+  integer, intent(in)            :: dim_in, sze, N_st, N_st_diag, Nint
   integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
   double precision,  intent(in)  :: H_jj(sze)
   integer,  intent(in)  :: iunit
-  double precision, intent(inout) :: u_in(dim_in,N_st)
-  double precision, intent(out)  :: energies(N_st)
+  double precision, intent(inout) :: u_in(dim_in,N_st_diag)
+  double precision, intent(out)  :: energies(N_st_diag)
   
   integer                        :: sze_8
   integer                        :: iter
   integer                        :: i,j,k,l,m
   logical                        :: converged
   
-  double precision               :: overlap(N_st,N_st)
+  double precision, allocatable  :: overlap(:,:)
   double precision               :: u_dot_v, u_dot_u
   
   integer, allocatable           :: kl_pairs(:,:)
   integer                        :: k_pairs, kl
   
   integer                        :: iter2
-  double precision, allocatable  :: W(:,:,:),  U(:,:,:), R(:,:), Wt(:)
+  double precision, allocatable  :: W(:,:,:),  U(:,:,:), R(:,:)
   double precision, allocatable  :: y(:,:,:,:), h(:,:,:,:), lambda(:)
+  double precision, allocatable  :: c(:), H_small(:,:)
   double precision               :: diag_h_mat_elem
-  double precision               :: residual_norm(N_st)
+  double precision, allocatable  :: residual_norm(:)
   character*(16384)              :: write_buffer
   double precision               :: to_print(2,N_st)
   double precision               :: cpu, wall
+  include 'constants.include.F'
   
-  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, Wt, y, h, lambda
+  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, y, h, lambda
 
+  PROVIDE nuclear_repulsion
 
   call write_time(iunit)
   call wall_time(wall)
@@ -346,6 +336,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
   write(iunit,'(A)') '------------------------'
   write(iunit,'(A)') ''
   call write_int(iunit,N_st,'Number of states')
+  call write_int(iunit,N_st_diag,'Number of states in diagonalization')
   call write_int(iunit,sze,'Number of determinants')
   write(iunit,'(A)') ''
   write_buffer = '===== '
@@ -368,157 +359,131 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
   sze_8 = align_double(sze)
 
   allocate(                                                          &
-      kl_pairs(2,N_st*(N_st+1)/2),                                   &
-      W(sze_8,N_st,davidson_sze_max),                                                   &
-      Wt(sze),                                                        &
-      U(sze_8,N_st,davidson_sze_max),                                  &
-      R(sze_8,N_st),                                                   &
-      h(N_st,davidson_sze_max,N_st,davidson_sze_max),                &
-      y(N_st,davidson_sze_max,N_st,davidson_sze_max),                &
-      lambda(N_st*davidson_sze_max))
+      kl_pairs(2,N_st_diag*(N_st_diag+1)/2),                         &
+      W(sze_8,N_st_diag,davidson_sze_max),                           &
+      U(sze_8,N_st_diag,davidson_sze_max),                           &
+      R(sze_8,N_st_diag),                                            &
+      h(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max),      &
+      y(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max),      &
+      residual_norm(N_st_diag),                                      &
+      overlap(N_st_diag,N_st_diag),                                  &
+      c(N_st_diag*davidson_sze_max),                                 &
+      H_small(N_st_diag,N_st_diag),                                  &
+      lambda(N_st_diag*davidson_sze_max))
   
   ASSERT (N_st > 0)
+  ASSERT (N_st_diag >= N_st)
   ASSERT (sze > 0)
   ASSERT (Nint > 0)
   ASSERT (Nint == N_int)
   
-  ! Initialization
-  ! ==============
-  
-
-  if (N_st > 1) then 
-
-    k_pairs=0
-    do l=1,N_st
-      do k=1,l
-        k_pairs+=1
-        kl_pairs(1,k_pairs) = k
-        kl_pairs(2,k_pairs) = l
-      enddo
-    enddo
-    
-    !$OMP PARALLEL DEFAULT(NONE)                                      &
-        !$OMP  SHARED(U,sze,N_st,overlap,kl_pairs,k_pairs,             &
-        !$OMP  Nint,dets_in,u_in)                                 &
-        !$OMP  PRIVATE(k,l,kl)  
-    
-    
-    ! Orthonormalize initial guess
-    ! ============================
-    
-    !$OMP DO
-    do kl=1,k_pairs
-      k = kl_pairs(1,kl)
-      l = kl_pairs(2,kl)
-      if (k/=l) then
-        overlap(k,l) = u_dot_v(U_in(1,k),U_in(1,l),sze)
-        overlap(l,k) = overlap(k,l)
-      else
-        overlap(k,k) = u_dot_u(U_in(1,k),sze)
-      endif
-    enddo
-    !$OMP END DO
-    !$OMP END PARALLEL
-
-    call ortho_lowdin(overlap,size(overlap,1),N_st,U_in,size(U_in,1),sze)
-
-  else
-
-    overlap(1,1) = u_dot_u(U_in(1,1),sze)
-    double precision :: f
-    f = 1.d0 / dsqrt(overlap(1,1))
-    do i=1,sze
-      U_in(i,1) = U_in(i,1) * f
-    enddo
-
-  endif
-  
   ! Davidson iterations
   ! ===================
   
   converged = .False.
   
+  do k=1,N_st_diag
+
+    if (k > N_st) then
+      do i=1,sze
+        double precision               :: r1, r2
+        call random_number(r1)
+        call random_number(r2)
+        u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
+      enddo
+    endif
+    
+    ! Gram-Schmidt
+    ! ------------
+    call dgemv('T',sze,k-1,1.d0,u_in,size(u_in,1),                   &
+        u_in(1,k),1,0.d0,c,1)
+    call dgemv('N',sze,k-1,-1.d0,u_in,size(u_in,1),                  &
+        c,1,1.d0,u_in(1,k),1)
+    call normalize(u_in(1,k),sze)
+  enddo
+
+
+  
   do while (.not.converged)
     
-    !$OMP PARALLEL DEFAULT(NONE)                                     &
-        !$OMP PRIVATE(k,i) SHARED(U,u_in,sze,N_st)
-    do k=1,N_st
-      !$OMP DO
+    do k=1,N_st_diag
       do i=1,sze
         U(i,k,1) = u_in(i,k)
       enddo
-      !$OMP END DO 
     enddo
-    !$OMP END PARALLEL
-    
+
     do iter=1,davidson_sze_max-1
       
-      ! Compute W_k = H |u_k>
-      ! ----------------------
+      ! Compute |W_k> = \sum_i |i><i|H|u_k>
+      ! -----------------------------------------
       
-      do k=1,N_st
-          call H_u_0(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint)
-      enddo
+      call H_u_0_nstates(W(1,1,iter),U(1,1,iter),H_jj,sze,dets_in,Nint,N_st_diag,sze_8)
       
       
       ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
       ! -------------------------------------------
 
-      do l=1,N_st
-        do k=1,N_st
-          do iter2=1,iter-1
-            h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
-            h(k,iter,l,iter2) = h(k,iter2,l,iter)
-          enddo
-        enddo
-        do k=1,l
-          h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
-          h(l,iter,k,iter) = h(k,iter,l,iter)
-        enddo
-      enddo
 
-      !DEBUG H MATRIX
-      !do i=1,iter
-      !  print '(10(x,F16.10))',  h(1,i,1,1:i)
-      !enddo
-      !print *,  ''
-      !END
-      
+!      do l=1,N_st_diag
+!        do k=1,N_st_diag
+!          do iter2=1,iter-1
+!            h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
+!            h(k,iter,l,iter2) = h(k,iter2,l,iter)
+!          enddo
+!        enddo
+!        do k=1,l
+!          h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
+!          h(l,iter,k,iter) = h(k,iter,l,iter)
+!        enddo
+!      enddo
+
+      call dgemm('T','N', N_st_diag*iter, N_st_diag, sze,            &
+          1.d0, U, size(U,1), W(1,1,iter), size(W,1),                &
+          0.d0, h(1,1,1,iter), size(h,1)*size(h,2))
+
       ! Diagonalize h
       ! -------------
-      call lapack_diag(lambda,y,h,N_st*davidson_sze_max,N_st*iter)
+      call lapack_diag(lambda,y,h,N_st_diag*davidson_sze_max,N_st_diag*iter)
       
       ! Express eigenvectors of h in the determinant basis
       ! --------------------------------------------------
       
-     !$OMP PARALLEL DEFAULT(NONE)                                     &
-        !$OMP PRIVATE(k,i,l,iter2) SHARED(U,W,R,y,iter,lambda,N_st,sze)
-      do k=1,N_st
-        !$OMP DO
+      do k=1,N_st_diag
         do i=1,sze
           U(i,k,iter+1) = 0.d0
           W(i,k,iter+1) = 0.d0
-          do l=1,N_st
-            do iter2=1,iter
-              U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
-              W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
-            enddo
-          enddo
         enddo
-        !$OMP END DO
       enddo
-      !$OMP END PARALLEL
-      
+!      do k=1,N_st_diag
+!         do iter2=1,iter
+!          do l=1,N_st_diag
+!            do i=1,sze
+!              U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
+!              W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
+!            enddo
+!          enddo
+!        enddo
+!      enddo
+!
+!
+      call dgemm('N','N', sze, N_st_diag, N_st_diag*iter,            &
+          1.d0, U, size(U,1), y, size(y,1)*size(y,2), 0.d0, U(1,1,iter+1), size(U,1))
+      call dgemm('N','N',sze,N_st_diag,N_st_diag*iter,               &
+          1.d0, W, size(W,1), y, size(y,1)*size(y,2), 0.d0, W(1,1,iter+1), size(W,1))
+
+
       ! Compute residual vector
       ! -----------------------
       
-      do k=1,N_st
+      do k=1,N_st_diag
         do i=1,sze
           R(i,k) = lambda(k) * U(i,k,iter+1) - W(i,k,iter+1)
         enddo
-        residual_norm(k) = u_dot_u(R(1,k),sze)
-        to_print(1,k) = lambda(k) + nuclear_repulsion
-        to_print(2,k) = residual_norm(k)
+        if (k <= N_st) then
+          residual_norm(k) = u_dot_u(R(1,k),sze)
+          to_print(1,k) = lambda(k) + nuclear_repulsion
+          to_print(2,k) = residual_norm(k)
+        endif
       enddo
       
       write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))')  iter, to_print(:,1:N_st)
@@ -527,11 +492,10 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
         exit
       endif
       
-      
       ! Davidson step
       ! -------------
       
-      do k=1,N_st
+      do k=1,N_st_diag
         do i=1,sze
           U(i,k,iter+1) = -1.d0/max(H_jj(i) - lambda(k),1.d-2) * R(i,k)
         enddo
@@ -540,37 +504,36 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
       ! Gram-Schmidt
       ! ------------
       
-      double precision               :: c
-      do k=1,N_st
-        do iter2=1,iter
-          do l=1,N_st
-            c = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze)
-            do i=1,sze
-              U(i,k,iter+1) -= c * U(i,l,iter2)
-            enddo
-          enddo
-        enddo
-        do l=1,k-1
-          c = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze)
-          do i=1,sze
-            U(i,k,iter+1) -= c * U(i,l,iter+1)
-          enddo
-        enddo
+      do k=1,N_st_diag
+
+!        do iter2=1,iter
+!          do l=1,N_st_diag
+!            c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze)
+!            do i=1,sze
+!              U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter2)
+!            enddo
+!          enddo
+!        enddo
+!
+        call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1),  &
+              U(1,k,iter+1),1,0.d0,c,1)
+        call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
+              c,1,1.d0,U(1,k,iter+1),1)
+!
+!        do l=1,k-1
+!          c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze)
+!          do i=1,sze
+!            U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter+1)
+!          enddo
+!        enddo
+!
+        call dgemv('T',sze,k-1,1.d0,U(1,1,iter+1),size(U,1),   &
+            U(1,k,iter+1),1,0.d0,c,1)
+        call dgemv('N',sze,k-1,-1.d0,U(1,1,iter+1),size(U,1),        &
+            c,1,1.d0,U(1,k,iter+1),1)
+
         call normalize( U(1,k,iter+1), sze )
       enddo
-    
-      !DEBUG : CHECK OVERLAP
-      !print *,  '==='
-      !do k=1,iter+1
-      !  do l=1,k
-      !  c = u_dot_v(U(1,1,k),U(1,1,l),sze)
-      !  print *,  k,l, c
-      !  enddo
-      !enddo
-      !print *,  '==='
-      !pause
-      !END DEBUG
-
 
     enddo
 
@@ -581,17 +544,25 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
     ! Re-contract to u_in
     ! -----------
     
-    do k=1,N_st
+    do k=1,N_st_diag
       energies(k) = lambda(k)
       do i=1,sze
         u_in(i,k) = 0.d0
-        do iter2=1,iter
-          do l=1,N_st
-            u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
-          enddo
-        enddo
       enddo
     enddo
+!    do k=1,N_st_diag
+!      do i=1,sze
+!        do iter2=1,iter
+!          do l=1,N_st_diag
+!            u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
+!          enddo
+!        enddo
+!      enddo
+!    enddo
+
+    call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0,      &
+        U, size(U,1), y, N_st_diag*davidson_sze_max, &
+        0.d0, u_in, size(u_in,1))
 
   enddo
 
@@ -605,57 +576,12 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
 
   deallocate (                                                       &
       kl_pairs,                                                      &
-      W,                                                             &
-      Wt,                                                            &
-      U,                                                             &
-      R,                                                             &
+      W, residual_norm,                                              &
+      U, overlap,                                                    &
+      R, c,                                                          &
       h,                                                             &
       y,                                                             &
       lambda                                                         &
       )
 end
 
-BEGIN_PROVIDER [ character(64), davidson_criterion ]
- implicit none
- BEGIN_DOC
- ! Can be : [  energy  | residual | both | wall_time | cpu_time | iterations ]
- END_DOC
- davidson_criterion = 'residual'
-END_PROVIDER
-
-subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
-  implicit none
-  BEGIN_DOC
-! True if the Davidson algorithm is converged
-  END_DOC
-  integer, intent(in) :: N_st, iterations
-  logical, intent(out) :: converged
-  double precision, intent(in) :: energy(N_st), residual(N_st)
-  double precision, intent(in) :: wall, cpu
-  double precision :: E(N_st), time
-  double precision, allocatable, save :: energy_old(:)
-
-  if (.not.allocated(energy_old)) then
-    allocate(energy_old(N_st))
-    energy_old = 0.d0
-  endif
-
-  E = energy - energy_old
-  energy_old = energy
-  if (davidson_criterion == 'energy') then
-    converged = dabs(maxval(E(1:N_st))) < threshold_davidson 
-  else if (davidson_criterion == 'residual') then
-    converged = dabs(maxval(residual(1:N_st))) < threshold_davidson 
-  else if (davidson_criterion == 'both') then
-    converged = dabs(maxval(residual(1:N_st))) + dabs(maxval(E(1:N_st)) ) &
-       < threshold_davidson  
-  else if (davidson_criterion == 'wall_time') then
-    call wall_time(time)
-    converged = time - wall > threshold_davidson
-  else if (davidson_criterion == 'cpu_time') then
-    call cpu_time(time)
-    converged = time - cpu > threshold_davidson
-  else if (davidson_criterion == 'iterations') then
-    converged = iterations >= int(threshold_davidson)
-  endif
-end
diff --git a/src/Davidson/diagonalization_hs2.irp.f b/src/Davidson/diagonalization_hs2.irp.f
new file mode 100644
index 00000000..2db6b4cd
--- /dev/null
+++ b/src/Davidson/diagonalization_hs2.irp.f
@@ -0,0 +1,356 @@
+subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,iunit)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Davidson diagonalization.
+  !
+  ! dets_in : bitmasks corresponding to determinants
+  !
+  ! u_in : guess coefficients on the various states. Overwritten
+  !   on exit
+  !
+  ! dim_in : leftmost dimension of u_in
+  !
+  ! sze : Number of determinants
+  !
+  ! N_st : Number of eigenstates
+  !
+  ! iunit : Unit number for the I/O
+  !
+  ! Initial guess vectors are not necessarily orthonormal
+  END_DOC
+  integer, intent(in)            :: dim_in, sze, N_st, N_st_diag, Nint, iunit
+  integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
+  double precision, intent(inout) :: u_in(dim_in,N_st_diag)
+  double precision, intent(out)  :: energies(N_st), s2_out(N_st)
+  double precision, allocatable  :: H_jj(:), S2_jj(:)
+  
+  double precision               :: diag_h_mat_elem
+  integer                        :: i
+  ASSERT (N_st > 0)
+  ASSERT (sze > 0)
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  PROVIDE mo_bielec_integrals_in_map
+  allocate(H_jj(sze), S2_jj(sze))
+  
+  !$OMP PARALLEL DEFAULT(NONE)                                       &
+      !$OMP  SHARED(sze,H_jj,S2_jj, dets_in,Nint)                    &
+      !$OMP  PRIVATE(i)
+  !$OMP DO SCHEDULE(guided)
+  do i=1,sze
+    H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint)
+    call get_s2(dets_in(1,1,i),dets_in(1,1,i),Nint,S2_jj(i))
+  enddo
+  !$OMP END DO 
+  !$OMP END PARALLEL
+
+  call davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
+  do i=1,N_st_diag
+    s2_out(i) = S2_jj(i)
+  enddo
+  deallocate (H_jj,S2_jj)
+end
+
+
+subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Davidson diagonalization with specific diagonal elements of the H matrix
+  !
+  ! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
+  !
+  ! S2_jj : specific diagonal S^2 matrix elements 
+  !
+  ! dets_in : bitmasks corresponding to determinants
+  !
+  ! u_in : guess coefficients on the various states. Overwritten
+  !   on exit
+  !
+  ! dim_in : leftmost dimension of u_in
+  !
+  ! sze : Number of determinants
+  !
+  ! N_st : Number of eigenstates
+  ! 
+  ! N_st_diag : Number of states in which H is diagonalized. Assumed > sze
+  !
+  ! iunit : Unit for the I/O
+  !
+  ! Initial guess vectors are not necessarily orthonormal
+  END_DOC
+  integer, intent(in)            :: dim_in, sze, N_st, N_st_diag, Nint
+  integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
+  double precision,  intent(in)  :: H_jj(sze)
+  double precision,  intent(inout)  :: S2_jj(sze)
+  integer,  intent(in)  :: iunit
+  double precision, intent(inout) :: u_in(dim_in,N_st_diag)
+  double precision, intent(out)  :: energies(N_st_diag)
+  
+  integer                        :: sze_8
+  integer                        :: iter
+  integer                        :: i,j,k,l,m
+  logical                        :: converged
+  
+  double precision               :: u_dot_v, u_dot_u
+  
+  integer                        :: k_pairs, kl
+  
+  integer                        :: iter2
+  double precision, allocatable  :: W(:,:),  U(:,:), R(:,:), S(:,:)
+  double precision, allocatable  :: y(:,:), h(:,:), lambda(:), s2(:)
+  double precision, allocatable  :: c(:), s_(:,:), s_tmp(:,:)
+  double precision               :: diag_h_mat_elem
+  double precision, allocatable  :: residual_norm(:)
+  character*(16384)              :: write_buffer
+  double precision               :: to_print(3,N_st)
+  double precision               :: cpu, wall
+  integer                        :: shift, shift2, itermax
+  include 'constants.include.F'
+  
+  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, S, y, h, lambda
+  if (N_st_diag*3 > sze) then
+     print *,  'error in Davidson :'
+     print *,  'Increase n_det_max_jacobi to ', N_st_diag*3
+     stop -1
+  endif
+
+  PROVIDE nuclear_repulsion
+
+  call write_time(iunit)
+  call wall_time(wall)
+  call cpu_time(cpu)
+  write(iunit,'(A)') ''
+  write(iunit,'(A)') 'Davidson Diagonalization'
+  write(iunit,'(A)') '------------------------'
+  write(iunit,'(A)') ''
+  call write_int(iunit,N_st,'Number of states')
+  call write_int(iunit,N_st_diag,'Number of states in diagonalization')
+  call write_int(iunit,sze,'Number of determinants')
+  write(iunit,'(A)') ''
+  write_buffer = '===== '
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================ =========== ==========='
+  enddo
+  write(iunit,'(A)') trim(write_buffer)
+  write_buffer = ' Iter'
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//'      Energy          S^2      Residual'
+  enddo
+  write(iunit,'(A)') trim(write_buffer)
+  write_buffer = '===== '
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================ =========== ==========='
+  enddo
+  write(iunit,'(A)') trim(write_buffer)
+
+  integer, external :: align_double
+  sze_8 = align_double(sze)
+
+  itermax = min(davidson_sze_max, sze/N_st_diag)
+  allocate(                                                          &
+      W(sze_8,N_st_diag*itermax),                           &
+      U(sze_8,N_st_diag*itermax),                           &
+      R(sze_8,N_st_diag),                                            &
+      S(sze_8,N_st_diag*itermax),                           &
+      h(N_st_diag*itermax,N_st_diag*itermax),      &
+      y(N_st_diag*itermax,N_st_diag*itermax),      &
+      s_(N_st_diag*itermax,N_st_diag*itermax),     &
+      s_tmp(N_st_diag*itermax,N_st_diag*itermax),  &
+      residual_norm(N_st_diag),                                      &
+      c(N_st_diag*itermax),                                 &
+      s2(N_st_diag*itermax),                                &
+      lambda(N_st_diag*itermax))
+  
+  h  = 0.d0
+  s_ = 0.d0
+  s_tmp = 0.d0
+  U = 0.d0
+  W = 0.d0
+  S = 0.d0
+  R = 0.d0
+  y = 0.d0
+
+
+  ASSERT (N_st > 0)
+  ASSERT (N_st_diag >= N_st)
+  ASSERT (sze > 0)
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  
+  ! Davidson iterations
+  ! ===================
+  
+  converged = .False.
+  
+  do k=N_st+1,N_st_diag
+      do i=1,sze
+        double precision               :: r1, r2
+        call random_number(r1)
+        call random_number(r2)
+        u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
+      enddo
+  enddo
+
+
+  do while (.not.converged)
+    
+    do k=1,N_st_diag
+      do i=1,sze
+        U(i,k) = u_in(i,k)
+      enddo
+    enddo
+
+    do iter=1,itermax-1
+      
+      shift  = N_st_diag*(iter-1)
+      shift2 = N_st_diag*iter
+
+      call ortho_qr(U,size(U,1),sze,shift2)
+
+      ! Compute |W_k> = \sum_i |i><i|H|u_k>
+      ! -----------------------------------------
+      
+       
+      call H_S2_u_0_nstates(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8)
+      
+      
+      ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
+      ! -------------------------------------------
+
+      call dgemm('T','N', shift2, N_st_diag, sze,                    &
+          1.d0, U, size(U,1), W(1,shift+1), size(W,1),               &
+          0.d0, h(1,shift+1), size(h,1))
+
+      call dgemm('T','N', shift2, N_st_diag, sze,                    &
+          1.d0, U, size(U,1), S(1,shift+1), size(S,1),               &
+          0.d0, s_(1,shift+1), size(s_,1))
+
+      ! Diagonalize h
+      ! -------------
+      call lapack_diag(lambda,y,h,size(h,1),shift2)
+      
+      ! Compute S2 for each eigenvector
+      ! -------------------------------
+
+      call dgemm('N','N',shift2,shift2,shift2,                       &
+          1.d0, s_, size(s_,1), y, size(y,1),                        &
+          0.d0, s_tmp, size(s_tmp,1))
+      
+      call dgemm('T','N',shift2,shift2,shift2,                       &
+          1.d0, y, size(y,1), s_tmp, size(s_tmp,1),                  &
+          0.d0, s_, size(s_,1))
+      
+      do k=1,shift2
+        s2(k) = s_(k,k) + S_z2_Sz
+      enddo
+
+      if (s2_eig) then
+        logical :: state_ok(N_st_diag*davidson_sze_max)
+        do k=1,shift2
+          state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
+        enddo
+        do k=1,shift2
+          if (.not. state_ok(k)) then
+            do l=k+1,shift2
+              if (state_ok(l)) then
+                call dswap(shift2, y(1,k), 1, y(1,l), 1)
+                call dswap(1, s2(k), 1, s2(l), 1)
+                call dswap(1, lambda(k), 1, lambda(l), 1)
+                state_ok(k) = .True.
+                state_ok(l) = .False.
+                exit
+              endif
+            enddo
+          endif
+        enddo
+      endif
+
+
+      ! Express eigenvectors of h in the determinant basis
+      ! --------------------------------------------------
+      
+      call dgemm('N','N', sze, N_st_diag, shift2,                    &
+          1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
+      call dgemm('N','N', sze, N_st_diag, shift2,                    &
+          1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
+      call dgemm('N','N', sze, N_st_diag, shift2,                    &
+          1.d0, S, size(S,1), y, size(y,1), 0.d0, S(1,shift2+1), size(S,1))
+
+      ! Compute residual vector
+      ! -----------------------
+      
+      do k=1,N_st_diag
+        do i=1,sze
+          R(i,k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) )      &
+              * (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz)
+        enddo
+        if (k <= N_st) then
+          residual_norm(k) = u_dot_u(R(1,k),sze)
+          to_print(1,k) = lambda(k) + nuclear_repulsion
+          to_print(2,k) = s2(k)
+          to_print(3,k) = residual_norm(k)
+        endif
+      enddo
+      
+      write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,A20))')  iter, to_print(:,1:N_st), ''
+      call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
+      do k=1,N_st
+        if (residual_norm(k) > 1.e9) then
+        print *,  ''
+          stop 'Davidson failed'
+        endif
+      enddo
+      if (converged) then
+        exit
+      endif
+      
+      ! Davidson step
+      ! -------------
+      
+      do k=1,N_st_diag
+        do i=1,sze
+          U(i,shift2+k) =  - R(i,k)/max(H_jj(i) - lambda(k),1.d-2) 
+        enddo
+      enddo
+      
+    enddo
+
+    if (.not.converged) then
+      iter = itermax-1
+    endif
+    
+    ! Re-contract to u_in
+    ! -----------
+    
+    do k=1,N_st_diag
+      energies(k) = lambda(k)
+    enddo
+
+    call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0,      &
+        U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
+
+  enddo
+
+  do k=1,N_st_diag
+    S2_jj(k) = s2(k)
+  enddo
+  write_buffer = '===== '
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================ =========== ==========='
+  enddo
+  write(iunit,'(A)') trim(write_buffer)
+  write(iunit,'(A)') ''
+  call write_time(iunit)
+
+  deallocate (                                                       &
+      W, residual_norm,                                              &
+      U,                                                             &
+      R, c, S,                                                       &
+      h,                                                             &
+      y, s_, s_tmp,                                                  &
+      lambda                                                         &
+      )
+end
+
diff --git a/src/Determinants/diagonalize_CI.irp.f b/src/Davidson/diagonalize_CI.irp.f
similarity index 50%
rename from src/Determinants/diagonalize_CI.irp.f
rename to src/Davidson/diagonalize_CI.irp.f
index d4716b86..3b2c9ed0 100644
--- a/src/Determinants/diagonalize_CI.irp.f
+++ b/src/Davidson/diagonalize_CI.irp.f
@@ -1,19 +1,3 @@
-BEGIN_PROVIDER [ character*(64), diag_algorithm ]
-  implicit none
-  BEGIN_DOC
-  ! Diagonalization algorithm (Davidson or Lapack)
-  END_DOC
-  if (N_det > N_det_max_jacobi) then
-    diag_algorithm = "Davidson"
-  else
-    diag_algorithm = "Lapack"
-  endif
-
-  if (N_det < N_states_diag) then
-    diag_algorithm = "Lapack"
-  endif
-  
-END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
   implicit none
@@ -24,8 +8,10 @@ BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
   integer                        :: j
   character*(8)                  :: st
   call write_time(output_determinants)
-  do j=1,N_states_diag
+  do j=1,min(N_det,N_states_diag)
     CI_energy(j) = CI_electronic_energy(j) + nuclear_repulsion
+  enddo
+  do j=1,min(N_det,N_states)
     write(st,'(I4)') j
     call write_double(output_determinants,CI_energy(j),'Energy of state '//trim(st))
     call write_double(output_determinants,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
@@ -48,20 +34,20 @@ END_PROVIDER
    integer                        :: i_other_state
    double precision, allocatable  :: eigenvectors(:,:), eigenvalues(:)
    integer                        :: i_state
-   double precision               :: s2,e_0
+   double precision               :: e_0
    integer                        :: i,j,k
    double precision, allocatable  :: s2_eigvalues(:)
    double precision, allocatable  :: e_array(:)
    integer, allocatable           :: iorder(:)
    
-   ! Guess values for the "N_states_diag" states of the CI_eigenvectors
-   do j=1,min(N_states_diag,N_det)
+   ! Guess values for the "N_states" states of the CI_eigenvectors
+   do j=1,min(N_states,N_det)
      do i=1,N_det
        CI_eigenvectors(i,j) = psi_coef(i,j)
      enddo
    enddo
    
-   do j=N_det+1,N_states_diag
+   do j=min(N_states,N_det)+1,N_states_diag
      do i=1,N_det
        CI_eigenvectors(i,j) = 0.d0
      enddo
@@ -69,12 +55,17 @@ END_PROVIDER
    
    if (diag_algorithm == "Davidson") then
      
-     call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy,&
-         size(CI_eigenvectors,1),N_det,N_states_diag,N_int,output_determinants)
-     do j=1,N_states_diag
-       call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),CI_eigenvectors_s2(j))
-     enddo
-     
+!     call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy,  &
+!         size(CI_eigenvectors,1),               &
+!         N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,output_determinants)
+!
+!     call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int,&
+!         min(N_det,N_states_diag),size(CI_eigenvectors,1))
+
+     call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_eigenvectors_s2, &
+         size(CI_eigenvectors,1),CI_electronic_energy,               &
+         N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,output_determinants)
+
      
    else if (diag_algorithm == "Lapack") then
      
@@ -88,11 +79,11 @@ END_PROVIDER
        allocate (s2_eigvalues(N_det))
        allocate(index_good_state_array(N_det),good_state_array(N_det))
        good_state_array = .False.
+       call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
+         N_det,size(eigenvectors,1))
        do j=1,N_det
-         call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
-         s2_eigvalues(j) = s2
          ! Select at least n_states states with S^2 values closed to "expected_s2"
-         if(dabs(s2-expected_s2).le.0.3d0)then
+         if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
            i_state +=1
            index_good_state_array(i_state) = j
            good_state_array(j) = .True.
@@ -117,12 +108,11 @@ END_PROVIDER
            if(i_state+i_other_state.gt.n_states_diag)then
              exit
            endif
-           call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
            do i=1,N_det
              CI_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j)
            enddo
            CI_electronic_energy(i_state+i_other_state) = eigenvalues(j)
-           CI_eigenvectors_s2(i_state+i_other_state) = s2
+           CI_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
          enddo
          
        else
@@ -133,7 +123,7 @@ END_PROVIDER
          print*,'  We did not find any state with S^2 values close to ',expected_s2
          print*,'  We will then set the first N_states eigenvectors of the H matrix'
          print*,'  as the CI_eigenvectors'
-         print*,'  You should consider more states and maybe ask for diagonalize_s2 to be .True. or just enlarge the CI space'
+         print*,'  You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
          print*,''
          do j=1,min(N_states_diag,N_det)
            do i=1,N_det
@@ -146,111 +136,19 @@ END_PROVIDER
        deallocate(index_good_state_array,good_state_array)
        deallocate(s2_eigvalues)
      else
+       call u_0_S2_u_0(CI_eigenvectors_s2,eigenvectors,N_det,psi_det,N_int,&
+          min(N_det,N_states_diag),size(eigenvectors,1))
        ! Select the "N_states_diag" states of lowest energy
        do j=1,min(N_det,N_states_diag)
-         call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
          do i=1,N_det
            CI_eigenvectors(i,j) = eigenvectors(i,j)
          enddo
          CI_electronic_energy(j) = eigenvalues(j)
-         CI_eigenvectors_s2(j) = s2
        enddo
      endif
      deallocate(eigenvectors,eigenvalues)
    endif
    
-   if(diagonalize_s2.and.n_states_diag > 1.and. n_det >= n_states_diag)then
-     ! Diagonalizing S^2 within the "n_states_diag" states found
-     allocate(s2_eigvalues(N_states_diag))
-     call diagonalize_s2_betweenstates(psi_det,CI_eigenvectors,n_det,size(psi_det,3),size(CI_eigenvectors,1),min(n_states_diag,n_det),s2_eigvalues)
-     
-     do j = 1, N_states_diag
-       do i = 1, N_det
-         psi_coef(i,j) = CI_eigenvectors(i,j)
-       enddo
-     enddo
-     
-     if(s2_eig)then
-       
-       ! Browsing the "n_states_diag" states and getting the lowest in energy "n_states" ones that have the S^2 value
-       ! closer to the "expected_s2" set as input
-       
-       allocate(index_good_state_array(N_det),good_state_array(N_det))
-       good_state_array = .False.
-       i_state = 0
-       do j = 1, N_states_diag
-         if(dabs(s2_eigvalues(j)-expected_s2).le.0.3d0)then
-           good_state_array(j) = .True.
-           i_state +=1
-           index_good_state_array(i_state) = j
-         endif
-       enddo
-       ! Sorting the i_state good states by energy
-       allocate(e_array(i_state),iorder(i_state))
-       do j = 1, i_state
-         do i = 1, N_det
-           CI_eigenvectors(i,j) = psi_coef(i,index_good_state_array(j))
-         enddo
-         CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
-         call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
-         CI_electronic_energy(j) = e_0
-         e_array(j) = e_0
-         iorder(j) = j
-       enddo
-       call dsort(e_array,iorder,i_state)
-       do j = 1, i_state
-         CI_electronic_energy(j) = e_array(j)
-         CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(iorder(j)))
-         do i = 1, N_det
-           CI_eigenvectors(i,j) = psi_coef(i,index_good_state_array(iorder(j)))
-         enddo
-         !    call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
-         !    print*,'e    = ',CI_electronic_energy(j)
-         !    print*,'<e>  = ',e_0
-         !    call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),s2)
-         !    print*,'s^2  = ',CI_eigenvectors_s2(j)
-         !    print*,'<s^2>= ',s2
-       enddo
-       deallocate(e_array,iorder)
-       
-       ! Then setting the other states without any specific energy order
-       i_other_state = 0
-       do j = 1, N_states_diag
-         if(good_state_array(j))cycle
-         i_other_state +=1
-         do i = 1, N_det
-           CI_eigenvectors(i,i_state + i_other_state) = psi_coef(i,j)
-         enddo
-         CI_eigenvectors_s2(i_state + i_other_state) = s2_eigvalues(j)
-         call u0_H_u_0(e_0,CI_eigenvectors(1,i_state + i_other_state),n_det,psi_det,N_int)
-         CI_electronic_energy(i_state + i_other_state) = e_0
-       enddo
-       deallocate(index_good_state_array,good_state_array)
-       
-     else
-       
-       ! Sorting the N_states_diag by energy, whatever the S^2 value is
-       
-       allocate(e_array(n_states_diag),iorder(n_states_diag))
-       do j = 1, N_states_diag
-         call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
-         e_array(j) = e_0
-         iorder(j) = j
-       enddo
-       call dsort(e_array,iorder,n_states_diag)
-       do j = 1, N_states_diag
-         CI_electronic_energy(j) = e_array(j)
-         do i = 1, N_det
-           CI_eigenvectors(i,j) = psi_coef(i,iorder(j))
-         enddo
-         CI_eigenvectors_s2(j) = s2_eigvalues(iorder(j))
-       enddo
-       deallocate(e_array,iorder)
-     endif
-     deallocate(s2_eigvalues)
-     
-   endif
-   
 END_PROVIDER
  
 subroutine diagonalize_CI
@@ -260,7 +158,7 @@ subroutine diagonalize_CI
 !  eigenstates of the CI matrix
   END_DOC
   integer :: i,j
-  do j=1,N_states_diag
+  do j=1,N_states
     do i=1,N_det
       psi_coef(i,j) = CI_eigenvectors(i,j)
     enddo
diff --git a/src/Determinants/diagonalize_CI_mono.irp.f b/src/Davidson/diagonalize_CI_mono.irp.f
similarity index 92%
rename from src/Determinants/diagonalize_CI_mono.irp.f
rename to src/Davidson/diagonalize_CI_mono.irp.f
index 3f9b94ec..1de9a211 100644
--- a/src/Determinants/diagonalize_CI_mono.irp.f
+++ b/src/Davidson/diagonalize_CI_mono.irp.f
@@ -16,7 +16,7 @@
   if (diag_algorithm == "Davidson") then
     
     call davidson_diag(psi_det,CI_eigenvectors_mono,CI_electronic_energy, &
-        size(CI_eigenvectors_mono,1),N_det,N_states_diag,N_int,output_determinants)
+        size(CI_eigenvectors_mono,1),N_det,N_states,N_states_diag,N_int,output_determinants)
     
   else if (diag_algorithm == "Lapack") then
     
@@ -34,7 +34,7 @@
     i_state = 0
     if (s2_eig) then
       do j=1,N_det
-        call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
+        call get_s2_u0(psi_det,eigenvectors(1,j),N_det,s2,N_det)
         if(dabs(s2-expected_s2).le.0.3d0)then
           print*,'j = ',j
           print*,'e = ',eigenvalues(j)
@@ -54,7 +54,7 @@
       enddo
     else
       do j=1,N_states_diag
-        call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
+        call get_s2_u0(psi_det,eigenvectors(1,j),N_det,s2,N_det)
         if(dabs(eigenvectors(1,j)).gt.0.9d0)then
           i_state += 1
           do i=1,N_det
diff --git a/src/Determinants/guess_lowest_state.irp.f b/src/Davidson/guess_lowest_state.irp.f
similarity index 100%
rename from src/Determinants/guess_lowest_state.irp.f
rename to src/Davidson/guess_lowest_state.irp.f
diff --git a/src/Davidson/parameters.irp.f b/src/Davidson/parameters.irp.f
new file mode 100644
index 00000000..82315495
--- /dev/null
+++ b/src/Davidson/parameters.irp.f
@@ -0,0 +1,62 @@
+BEGIN_PROVIDER [ integer, davidson_iter_max ]
+  implicit none
+  BEGIN_DOC
+  ! Max number of Davidson iterations
+  END_DOC
+  davidson_iter_max = 100
+END_PROVIDER
+
+BEGIN_PROVIDER [ integer, davidson_sze_max ]
+  implicit none
+  BEGIN_DOC
+  ! Max number of Davidson sizes
+  END_DOC
+  ASSERT (davidson_sze_max <= davidson_iter_max)
+  davidson_sze_max = N_states+7
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ character(64), davidson_criterion ]
+ implicit none
+ BEGIN_DOC
+ ! Can be : [  energy  | residual | both | wall_time | cpu_time | iterations ]
+ END_DOC
+ davidson_criterion = 'residual'
+END_PROVIDER
+
+subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
+  implicit none
+  BEGIN_DOC
+! True if the Davidson algorithm is converged
+  END_DOC
+  integer, intent(in) :: N_st, iterations
+  logical, intent(out) :: converged
+  double precision, intent(in) :: energy(N_st), residual(N_st)
+  double precision, intent(in) :: wall, cpu
+  double precision :: E(N_st), time
+  double precision, allocatable, save :: energy_old(:)
+
+  if (.not.allocated(energy_old)) then
+    allocate(energy_old(N_st))
+    energy_old = 0.d0
+  endif
+
+  E = energy - energy_old
+  energy_old = energy
+  if (davidson_criterion == 'energy') then
+    converged = dabs(maxval(E(1:N_st))) < threshold_davidson 
+  else if (davidson_criterion == 'residual') then
+    converged = dabs(maxval(residual(1:N_st))) < threshold_davidson 
+  else if (davidson_criterion == 'both') then
+    converged = dabs(maxval(residual(1:N_st))) + dabs(maxval(E(1:N_st)) ) &
+       < threshold_davidson  
+  else if (davidson_criterion == 'wall_time') then
+    call wall_time(time)
+    converged = time - wall > threshold_davidson
+  else if (davidson_criterion == 'cpu_time') then
+    call cpu_time(time)
+    converged = time - cpu > threshold_davidson
+  else if (davidson_criterion == 'iterations') then
+    converged = iterations >= int(threshold_davidson)
+  endif
+end
diff --git a/src/Davidson/u0Hu0.irp.f b/src/Davidson/u0Hu0.irp.f
new file mode 100644
index 00000000..3787370a
--- /dev/null
+++ b/src/Davidson/u0Hu0.irp.f
@@ -0,0 +1,281 @@
+subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
+  !
+  ! n : number of determinants
+  !
+  END_DOC
+  integer, intent(in)            :: n,Nint, N_st, sze_8
+  double precision, intent(out)  :: e_0(N_st)
+  double precision, intent(in)   :: u_0(sze_8,N_st)
+  integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
+  
+  double precision, allocatable  :: H_jj(:), v_0(:,:)
+  double precision               :: u_dot_u,u_dot_v,diag_H_mat_elem
+  integer :: i,j
+  allocate (H_jj(n), v_0(sze_8,N_st))
+  do i = 1, n
+   H_jj(i) = diag_H_mat_elem(keys_tmp(1,1,i),Nint)
+  enddo
+  
+  call H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
+  do i=1,N_st
+    e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
+  enddo
+  deallocate (H_jj, v_0)
+end
+
+
+subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Computes v_0 = H|u_0>
+  !
+  ! n : number of determinants
+  !
+  ! H_jj : array of <j|H|j>
+  END_DOC
+  integer, intent(in)            :: N_st,n,Nint, sze_8
+  double precision, intent(out)  :: v_0(sze_8,N_st)
+  double precision, intent(in)   :: u_0(sze_8,N_st)
+  double precision, intent(in)   :: H_jj(n)
+  integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
+  double precision               :: hij
+  double precision, allocatable  :: vt(:,:)
+  double precision, allocatable  :: ut(:,:)
+  integer                        :: i,j,k,l, jj,ii
+  integer                        :: i0, j0
+  
+  integer, allocatable           :: shortcut(:,:), sort_idx(:,:)
+  integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
+  integer(bit_kind)              :: sorted_i(Nint)
+  
+  integer                        :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
+  integer                        :: N_st_8
+  
+  integer, external              :: align_double
+  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
+
+  N_st_8 = align_double(N_st)
+
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  ASSERT (n>0)
+  PROVIDE ref_bitmask_energy 
+
+  allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
+  allocate(ut(N_st_8,n))
+
+  v_0 = 0.d0
+
+  do i=1,n
+    do istate=1,N_st
+      ut(istate,i) = u_0(i,istate)
+    enddo
+  enddo
+
+  call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
+  call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
+  
+  !$OMP PARALLEL DEFAULT(NONE)                                       &
+      !$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
+      !$OMP SHARED(n,H_jj,keys_tmp,ut,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
+  allocate(vt(N_st_8,n))
+  Vt = 0.d0
+  
+  !$OMP DO SCHEDULE(dynamic)
+  do sh=1,shortcut(0,1)
+    do sh2=sh,shortcut(0,1)
+      exa = 0
+      do ni=1,Nint
+        exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
+      end do
+      if(exa > 2) then
+        cycle
+      end if
+      
+      do i=shortcut(sh,1),shortcut(sh+1,1)-1
+        org_i = sort_idx(i,1)
+        if(sh==sh2) then
+          endi = i-1
+        else
+          endi = shortcut(sh2+1,1)-1
+        end if
+        do ni=1,Nint
+          sorted_i(ni) = sorted(ni,i,1)
+        enddo
+        
+        do j=shortcut(sh2,1),endi
+          org_j = sort_idx(j,1)
+          ext = exa
+          do ni=1,Nint
+            ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+          end do
+          if(ext <= 4) then
+            call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
+            do istate=1,N_st
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
+              vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
+            enddo
+          endif
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO NOWAIT
+  
+  !$OMP DO SCHEDULE(dynamic)
+  do sh=1,shortcut(0,2)
+    do i=shortcut(sh,2),shortcut(sh+1,2)-1
+      org_i = sort_idx(i,2)
+      do j=shortcut(sh,2),i-1
+        org_j = sort_idx(j,2)
+        ext = 0
+        do ni=1,Nint
+          ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
+        end do
+        if(ext == 4) then
+          call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
+          do istate=1,N_st
+            vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
+            vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
+          enddo
+        end if
+      end do
+    end do
+  enddo
+  !$OMP END DO NOWAIT
+  
+  !$OMP CRITICAL
+  do istate=1,N_st
+    do i=n,1,-1
+      v_0(i,istate) = v_0(i,istate) + vt(istate,i)
+    enddo
+  enddo
+  !$OMP END CRITICAL
+
+  deallocate(vt)
+  !$OMP END PARALLEL
+  
+  do istate=1,N_st
+    do i=1,n
+      v_0(i,istate) += H_jj(i) * u_0(i,istate)
+    enddo
+  enddo
+  deallocate (shortcut, sort_idx, sorted, version, ut)
+end
+
+BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
+  implicit none
+  BEGIN_DOC
+! Energy of the current wave function
+  END_DOC
+  call u_0_H_u_0(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
+END_PROVIDER
+
+
+subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
+  use bitmasks
+  use f77_zmq
+  implicit none
+  BEGIN_DOC
+  ! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
+  !
+  ! n : number of determinants
+  !
+  ! H_jj : array of <j|H|j>
+  !
+  ! S2_jj : array of <j|S^2|j>
+  END_DOC
+  integer, intent(in)            :: N_st,n,Nint, sze_8
+  double precision, intent(out)  :: v_0(sze_8,N_st), s_0(sze_8,N_st)
+  double precision, intent(in)   :: u_0(sze_8,N_st)
+  double precision, intent(in)   :: H_jj(n), S2_jj(n)
+  integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
+  double precision               :: hij,s2 
+  double precision, allocatable  :: ut(:,:)
+  integer                        :: i,j,k,l, jj,ii
+  integer                        :: i0, j0
+  
+  integer, allocatable           :: shortcut(:,:), sort_idx(:)
+  integer(bit_kind), allocatable :: sorted(:,:), version(:,:)
+  integer(bit_kind)              :: sorted_i(Nint)
+  
+  integer                        :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
+  integer                        :: N_st_8
+  
+  integer, external              :: align_double
+  integer :: blockb, blockb2, istep
+  double precision :: ave_workload, workload
+  
+  integer(ZMQ_PTR) :: handler
+  
+  if(N_st /= N_states_diag .or. sze_8 < N_det) stop "assert fail in H_S2_u_0_nstates"
+  N_st_8 = N_st ! align_double(N_st)
+
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  ASSERT (n>0)
+  PROVIDE ref_bitmask_energy 
+
+  allocate (shortcut(0:n+1,2), sort_idx(n), sorted(Nint,n), version(Nint,n))
+  allocate(ut(N_st_8,n))
+
+  v_0 = 0.d0
+  s_0 = 0.d0
+  
+  do i=1,n
+    do istate=1,N_st
+      ut(istate,i) =  u_0(i,istate)
+    enddo
+  enddo
+   call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut(0,1), version, n, Nint)
+   call sort_dets_ba_v(keys_tmp, sorted, sort_idx, shortcut(0,2), version, n, Nint)
+    
+  blockb = shortcut(0,1)
+  call davidson_init(handler,n,N_st_8,ut)
+
+
+  ave_workload = 0.d0
+  do sh=1,shortcut(0,1)
+    ave_workload += shortcut(0,1)
+    ave_workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
+    do i=sh, shortcut(0,2), shortcut(0,1)
+      do j=i, min(i, shortcut(0,2))
+        ave_workload += (shortcut(j+1,2) - shortcut(j, 2))**2
+      end do
+    end do
+  enddo
+  ave_workload = ave_workload/dble(shortcut(0,1))
+
+
+  do sh=1,shortcut(0,1),1
+    workload = shortcut(0,1)+dble(shortcut(sh+1,1) - shortcut(sh,1))**2
+    do i=sh, shortcut(0,2), shortcut(0,1)
+      do j=i, min(i, shortcut(0,2))
+        workload += (shortcut(j+1,2) - shortcut(j, 2))**2
+      end do
+    end do
+    istep = 1+ int(0.5d0*workload/ave_workload)
+    do blockb2=0, istep-1
+      call davidson_add_task(handler, sh, blockb2, istep)
+    enddo
+  enddo
+  
+  call davidson_run(handler, v_0, s_0, size(v_0,1))
+
+  do istate=1,N_st
+    do i=1,n
+      v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
+      s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
+    enddo
+  enddo
+  deallocate(shortcut, sort_idx, sorted, version)
+  deallocate(ut)
+end
+
+
+
diff --git a/src/Determinants/EZFIO.cfg b/src/Determinants/EZFIO.cfg
index b1c459ba..41e05bda 100644
--- a/src/Determinants/EZFIO.cfg
+++ b/src/Determinants/EZFIO.cfg
@@ -40,18 +40,6 @@ doc: Force the wave function to be an eigenfunction of S^2
 interface: ezfio,provider,ocaml
 default: False
 
-[diagonalize_s2]
-type: logical
-doc: Diagonalize the S^2 operator within the n_states_diag states required. Notice : the vectors are sorted by increasing S^2 values. 
-interface: ezfio,provider,ocaml
-default: True 
-
-[threshold_davidson]
-type: Threshold
-doc: Thresholds of Davidson's algorithm
-interface: ezfio,provider,ocaml
-default: 1.e-12
-
 [threshold_generators]
 type: Threshold
 doc: Thresholds on generators (fraction of the norm) 
@@ -64,12 +52,6 @@ doc: Thresholds on selectors (fraction of the norm)
 interface: ezfio,provider,ocaml
 default:        0.999
 
-[n_states_diag]
-type: States_number
-doc: n_states_diag
-default: 1
-interface: ezfio,provider,ocaml
-
 [n_int]
 interface: ezfio
 doc: n_int
diff --git a/src/Determinants/H_apply.irp.f b/src/Determinants/H_apply.irp.f
index cadf84b4..b047efdc 100644
--- a/src/Determinants/H_apply.irp.f
+++ b/src/Determinants/H_apply.irp.f
@@ -192,7 +192,7 @@ subroutine copy_H_apply_buffer_to_wf
   SOFT_TOUCH N_det psi_det psi_coef
   
   logical :: found_duplicates
-  call remove_duplicates_in_psi_det(found_duplicates)
+  !call remove_duplicates_in_psi_det(found_duplicates)
 end
 
 subroutine remove_duplicates_in_psi_det(found_duplicates)
diff --git a/src/Determinants/H_apply.template.f b/src/Determinants/H_apply.template.f
index 5d9198c4..69b15304 100644
--- a/src/Determinants/H_apply.template.f
+++ b/src/Determinants/H_apply.template.f
@@ -11,9 +11,16 @@ subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl
   integer(bit_kind), intent(in)         :: key_prev(N_int, 2, *)
   PROVIDE N_int
   PROVIDE N_det
- 
+  
   $declarations
   
+!   print *, "bbbbbbbbbbbbbbb"
+!   call debug_det(key_in, N_int)
+!   call debug_det(hole_1, N_int)
+!   call debug_det(hole_2, N_int)
+!   call debug_det(particl_1, N_int)
+!   call debug_det(particl_2, N_int)
+!   print *, "eeeeeeeeeeeeeeee"
   
   highest = 0
   do k=1,N_int*bit_kind_size
@@ -180,7 +187,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
 
 
   $initialization
-  
+   
   $omp_parallel
 !$ iproc = omp_get_thread_num()
   allocate (keys_out(N_int,2,size_max), hole_save(N_int,2),          &
diff --git a/src/Determinants/H_apply_zmq.template.f b/src/Determinants/H_apply_zmq.template.f
index fde09a8f..59544b79 100644
--- a/src/Determinants/H_apply_zmq.template.f
+++ b/src/Determinants/H_apply_zmq.template.f
@@ -28,13 +28,14 @@ subroutine $subroutine($params_main)
   integer(ZMQ_PTR) :: zmq_to_qp_run_socket
   double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:)
   double precision, allocatable :: H_pert_diag_generators(:,:)
+  double precision              :: energy(N_st)
 
   call new_parallel_job(zmq_to_qp_run_socket,'$subroutine')
   zmq_socket_pair = new_zmq_pair_socket(.True.)
 
-  call zmq_put_psi(zmq_to_qp_run_socket,1)
+  call zmq_put_psi(zmq_to_qp_run_socket,1,energy,size(energy))
 
-  do i_generator=N_det_generators,1,-1
+  do i_generator=1,N_det_generators
     $skip
     write(task,*) i_generator
     call add_task_to_taskserver(zmq_to_qp_run_socket,task)
@@ -135,7 +136,7 @@ subroutine $subroutine_slave(thread, iproc)
 
     pt2 = 0.d0
     norm_pert = 0.d0
-    H_pert_diag = 0.d0
+    H_pert_diag = 0.d0 
 
     ! Create bit masks for holes and particles
     do ispin=1,2
diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst
index bd5c91ab..c6685945 100644
--- a/src/Determinants/README.rst
+++ b/src/Determinants/README.rst
@@ -15,22 +15,26 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1398>`_
+`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1458>`_
   Needed for diag_H_mat_elem
 
 
-`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L452>`_
+`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L392>`_
   Max and min values of the coefficients
 
 
-`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L453>`_
+`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L393>`_
   Max and min values of the coefficients
 
 
-`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1444>`_
+`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1504>`_
   Needed for diag_H_mat_elem
 
 
+`apply_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1713>`_
+  Undocumented
+
+
 `apply_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/excitations_utils.irp.f#L1>`_
   Undocumented
 
@@ -39,12 +43,12 @@ Documentation
   Energy of the reference bitmask used in Slater rules
 
 
-`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L352>`_
+`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L356>`_
   Gives the inidices(+1) of the bits set to 1 in the bit string
   For alpha/beta determinants
 
 
-`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L390>`_
+`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L394>`_
   Gives the inidices(+1) of the bits set to 1 in the bit string
   For alpha/beta determinants
 
@@ -82,11 +86,11 @@ Documentation
   N_states lowest eigenvalues of the CI matrix
 
 
-`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L27>`_
+`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L28>`_
   Eigenvectors/values of the CI matrix
 
 
-`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L26>`_
+`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L27>`_
   Eigenvectors/values of the CI matrix
 
 
@@ -115,11 +119,11 @@ Documentation
   Initial guess vectors are not necessarily orthonormal
 
 
-`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L192>`_
+`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L226>`_
   Undocumented
 
 
-`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L290>`_
+`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L324>`_
   Undocumented
 
 
@@ -128,11 +132,15 @@ Documentation
   After calling this subroutine, N_det, psi_det and psi_coef need to be touched
 
 
-`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L840>`_
+`create_microlist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L131>`_
   Undocumented
 
 
-`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L887>`_
+`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L844>`_
+  Undocumented
+
+
+`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L899>`_
   Undocumented
 
 
@@ -141,11 +149,11 @@ Documentation
   of alpha and beta determinants
 
 
-`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L604>`_
+`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L626>`_
   True if the Davidson algorithm is converged
 
 
-`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L596>`_
+`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L618>`_
   Can be : [  energy  | residual | both | wall_time | cpu_time | iterations ]
 
 
@@ -217,7 +225,7 @@ Documentation
   ||Da||_i \sum_j C_{ij}**2
 
 
-`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L138>`_
+`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L139>`_
   det_coef
 
 
@@ -225,7 +233,7 @@ Documentation
   Undocumented
 
 
-`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
+`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L235>`_
   det_occ
 
 
@@ -241,16 +249,20 @@ Documentation
   Diagonalization algorithm (Davidson or Lapack)
 
 
-`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1336>`_
+`diag_h_elements_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L29>`_
+  Eigenvectors/values of the CI matrix
+
+
+`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1396>`_
   Computes <i|H|i>
 
 
-`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1267>`_
+`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1327>`_
   Computes <i|H|i> when i is at most a double excitation from
   a reference.
 
 
-`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L105>`_
+`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L258>`_
   Replace the coefficients of the CI states by the coefficients of the
   eigenstates of the CI matrix
 
@@ -260,11 +272,26 @@ Documentation
   eigenstates of the CI matrix
 
 
-`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L45>`_
+`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L48>`_
   Replace the coefficients of the CI states_diag by the coefficients of the
   eigenstates of the CI matrix
 
 
+`diagonalize_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L120>`_
+  Diagonalize the S^2 operator within the n_states_diag states required. Notice : the vectors are sorted by increasing S^2 values.
+
+
+`diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L268>`_
+  You enter with nstates vectors in psi_coefs_inout that may be coupled by S^2
+  The subroutine diagonalize the S^2 operator in the basis of these states.
+  The vectors that you obtain in output are no more coupled by S^2,
+  which does not necessary mean that they are eigenfunction of S^2.
+  n,nmax,nstates = number of determinants, physical dimension of the arrays and number of states
+  keys_tmp = array of integer(bit_kind) that represents the determinants
+  psi_coefs(i,j) = coeff of the ith determinant in the jth state
+  VECTORS ARE SUPPOSED TO BE ORTHONORMAL IN INPUT
+
+
 `do_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L1>`_
   Apply the mono excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin
   on key_in
@@ -282,18 +309,34 @@ Documentation
   for a given couple of hole/particle excitations i.
 
 
+`doubly_occ_empty_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L41>`_
+  n_couples is the number of couples of orbitals to be checked
+  couples(i,1) = first orbital of the ith couple
+  couples(i,2) = second orbital of the ith couple
+  returns the array couples_out
+  couples_out(i) = .True. if det_in contains
+  an orbital empty in the ith couple  AND
+  an orbital doubly occupied in the ith couple
+
+
+`doubly_occ_empty_in_couple_and_no_hund_elsewhere <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L135>`_
+  n_couples is the number of couples of orbitals to be checked
+  couples(i,1) = first orbital of the ith couple
+  couples(i,2) = second orbital of the ith couple
+  returns the array couples_out
+  couples_out(i) = .True. if det_in contains
+  an orbital empty in the ith couple  AND
+  an orbital doubly occupied in the ith couple
+
+
 `expected_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L48>`_
   Expected value of S2 : S*(S+1)
 
 
-`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L266>`_
+`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L264>`_
   Fill the H_apply buffer with determiants for CISD
 
 
-`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L424>`_
-  Returns a determinant with only the 3 highest electrons
-
-
 `filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L2>`_
   Filters out the determinants that are not connected by H
   .br
@@ -306,7 +349,7 @@ Documentation
   idx(0) is the number of determinants that interact with key1
 
 
-`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
+`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L231>`_
   returns the array idx which contains the index of the
   .br
   determinants in the array key1 that interact
@@ -316,7 +359,7 @@ Documentation
   idx(0) is the number of determinants that interact with key1
 
 
-`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L197>`_
+`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L327>`_
   standard filter_connected_i_H_psi but returns in addition
   .br
   the array of the index of the non connected determinants to key1
@@ -348,7 +391,7 @@ Documentation
   Returns the excitation degree between two determinants
 
 
-`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1172>`_
+`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1232>`_
   Applies get_excitation_degree to an array of determinants
 
 
@@ -364,11 +407,11 @@ Documentation
   Returns the index of the determinant in the ``psi_det_sorted_bit`` array
 
 
-`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L275>`_
+`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L277>`_
   Returns the excitation operator between two singly excited determinants and the phase
 
 
-`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1490>`_
+`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1550>`_
   Returns a list of occupation numbers from a bitstring
 
 
@@ -384,6 +427,19 @@ Documentation
   Undocumented
 
 
+`get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L217>`_
+  returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
+  psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
+
+
+`getmobiles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
+  Undocumented
+
+
+`give_index_of_doubly_occ_in_active_space <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L97>`_
+  Undocumented
+
+
 `h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L15>`_
   Buffer of determinants/coefficients/perturbative energy for H_apply.
   Uninitialized. Filled by H_apply subroutines.
@@ -402,7 +458,7 @@ Documentation
   Undocumented
 
 
-`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1506>`_
+`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1593>`_
   Computes v_0 = H|u_0>
   .br
   n : number of determinants
@@ -410,19 +466,19 @@ Documentation
   H_jj : array of <j|H|j>
 
 
-`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L430>`_
+`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L434>`_
   Returns <i|H|j> where i and j are determinants
 
 
-`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L566>`_
+`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L570>`_
   Returns <i|H|j> where i and j are determinants
 
 
-`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L702>`_
+`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L706>`_
   Returns <i|H|j> where i and j are determinants
 
 
-`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L940>`_
+`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L971>`_
   Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
   .br
   Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
@@ -431,14 +487,14 @@ Documentation
   minilists
 
 
-`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L982>`_
+`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1027>`_
   Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
   .br
   Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
   is connected. The |J> are searched in short pre-computed lists.
 
 
-`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1069>`_
+`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1129>`_
   <key|H|psi> for the various Nstate
   .br
   returns in addition
@@ -452,7 +508,7 @@ Documentation
   to repeat the excitations
 
 
-`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1116>`_
+`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1176>`_
   <key|H|psi> for the various Nstate
   .br
   returns in addition
@@ -466,7 +522,7 @@ Documentation
   to repeat the excitations
 
 
-`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1022>`_
+`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1082>`_
   <key|H|psi> for the various Nstates
 
 
@@ -481,19 +537,11 @@ Documentation
   idx_non_cas gives the indice of the determinant in psi_det.
 
 
-`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L389>`_
-  Returns an integer*8 as :
-  .br
-  |_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
-  .br
-  |0<---   i1    ---><---   i2    ---><---   i3    --->|
-  .br
-  It encodes the value of the indices of the 3 highest MOs
-  in descending order
-  .br
+`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L159>`_
+  Undocumented
 
 
-`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L158>`_
+`is_connected_to_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L192>`_
   Undocumented
 
 
@@ -517,6 +565,14 @@ Documentation
   Energy of the reference bitmask used in Slater rules
 
 
+`n_closed_shell <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L13>`_
+  Undocumented
+
+
+`n_closed_shell_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L24>`_
+  Undocumented
+
+
 `n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
   Number of determinants in the wave function
 
@@ -534,15 +590,15 @@ Documentation
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
 
 
-`n_det_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L50>`_
+`n_det_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L44>`_
   Max number of determinants in the wave function
 
 
-`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L94>`_
+`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L82>`_
   Maximum number of determinants diagonalized by Jacobi
 
 
-`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L314>`_
+`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L293>`_
   Max number of determinants in the wave function when you select for a given property
 
 
@@ -562,11 +618,15 @@ Documentation
   psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
 
 
+`n_open_shell <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L2>`_
+  Undocumented
+
+
 `n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L8>`_
   Number of single excitation bitmasks
 
 
-`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L72>`_
+`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L63>`_
   Number of states to consider
 
 
@@ -574,6 +634,16 @@ Documentation
   Number of states to consider for the diagonalization
 
 
+`neutral_no_hund_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L220>`_
+  n_couples is the number of couples of orbitals to be checked
+  couples(i,1) = first orbital of the ith couple
+  couples(i,2) = second orbital of the ith couple
+  returns the array couples_out
+  couples_out(i) = .True. if det_in contains
+  an orbital empty in the ith couple  AND
+  an orbital doubly occupied in the ith couple
+
+
 `nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L4>`_
   Energy of the reference bitmask used in Slater rules
 
@@ -590,7 +660,15 @@ Documentation
   Number of possible determinants for a given occ_pattern
 
 
-`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L162>`_
+`one_body_dm_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L234>`_
+  one body density matrix on the AO basis : rho_AO(alpha) , rho_AO(beta)
+
+
+`one_body_dm_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L235>`_
+  one body density matrix on the AO basis : rho_AO(alpha) , rho_AO(beta)
+
+
+`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L161>`_
   One-body density matrix
 
 
@@ -602,19 +680,23 @@ Documentation
   Alpha and beta one-body density matrix for each state
 
 
-`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L79>`_
+`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L78>`_
   Alpha and beta one-body density matrix for each state
 
 
-`one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L80>`_
+`one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L79>`_
   Alpha and beta one-body density matrix for each state
 
 
-`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L170>`_
+`one_body_spin_density_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L210>`_
+  one body spin density matrix on the AO basis : rho_AO(alpha) - rho_AO(beta)
+
+
+`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L169>`_
   rho(alpha) - rho(beta)
 
 
-`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L182>`_
+`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L178>`_
   If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
 
 
@@ -683,11 +765,11 @@ Documentation
   Undocumented
 
 
-`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L450>`_
+`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L390>`_
   Max and min values of the coefficients
 
 
-`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L451>`_
+`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L391>`_
   Max and min values of the coefficients
 
 
@@ -695,13 +777,6 @@ Documentation
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
 
-`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L469>`_
-  Determinants on which we apply <i|H|j>.
-  They are sorted by the 3 highest electrons in the alpha part,
-  then by the 3 highest electrons in the beta part to accelerate
-  the research of connected determinants.
-
-
 `psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L334>`_
   Determinants on which we apply <i|H|psi> for perturbation.
   They are sorted by determinants interpreted as integers. Useful
@@ -738,13 +813,6 @@ Documentation
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
 
-`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L468>`_
-  Determinants on which we apply <i|H|j>.
-  They are sorted by the 3 highest electrons in the alpha part,
-  then by the 3 highest electrons in the beta part to accelerate
-  the research of connected determinants.
-
-
 `psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L333>`_
   Determinants on which we apply <i|H|psi> for perturbation.
   They are sorted by determinants interpreted as integers. Useful
@@ -752,13 +820,6 @@ Documentation
   function.
 
 
-`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L470>`_
-  Determinants on which we apply <i|H|j>.
-  They are sorted by the 3 highest electrons in the alpha part,
-  then by the 3 highest electrons in the beta part to accelerate
-  the research of connected determinants.
-
-
 `psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L63>`_
   Set of determinants which are not part of the CAS, defined from the application
   of the CAS bitmask on the determinants.
@@ -787,15 +848,23 @@ Documentation
   psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
 
 
+`pull_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L364>`_
+  Pull PT2 calculation in the collector
+
+
+`push_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L307>`_
+  Push PT2 calculation to the collector
+
+
 `put_gess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_triplet.irp.f#L1>`_
   Undocumented
 
 
-`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L599>`_
+`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L415>`_
   Reads the determinants from the EZFIO file
 
 
-`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
+`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L101>`_
   If true, read the wave function from the EZFIO file
 
 
@@ -816,7 +885,7 @@ Documentation
   be set before calling this function.
 
 
-`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L270>`_
+`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L255>`_
   Force the wave function to be an eigenfunction of S^2
 
 
@@ -832,27 +901,35 @@ Documentation
   z component of the Spin
 
 
+`save_hf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_HF_determinant.irp.f#L1>`_
+  Undocumented
+
+
 `save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_natorb.irp.f#L1>`_
   Undocumented
 
 
-`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L194>`_
+`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L190>`_
   Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
 
 
-`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L646>`_
+`save_ref_determinant <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L461>`_
+  Undocumented
+
+
+`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L472>`_
   Save the wave function into the EZFIO file
 
 
-`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L665>`_
+`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L491>`_
   Save the wave function into the EZFIO file
 
 
-`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L753>`_
+`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L579>`_
   Save the wave function into the EZFIO file
 
 
-`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L656>`_
+`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L482>`_
   Save the wave function into the EZFIO file
 
 
@@ -860,7 +937,7 @@ Documentation
   Undocumented
 
 
-`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L178>`_
+`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L177>`_
   Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
 
 
@@ -882,13 +959,6 @@ Documentation
   Uncodumented : TODO
 
 
-`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L490>`_
-  Determinants on which we apply <i|H|j>.
-  They are sorted by the 3 highest electrons in the alpha part,
-  then by the 3 highest electrons in the beta part to accelerate
-  the research of connected determinants.
-
-
 `sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L347>`_
   Determinants are sorted are sorted according to their det_search_key.
   Useful to accelerate the search of a random determinant in the wave
@@ -899,7 +969,7 @@ Documentation
   Return an integer*8 corresponding to a determinant index for searching
 
 
-`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L205>`_
+`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L201>`_
   Weights in the state-average calculation of the density matrix
 
 
@@ -907,7 +977,7 @@ Documentation
   Uncodumented : TODO
 
 
-`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
+`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L159>`_
   Energy that should be obtained when truncating the wave function (optional)
 
 
@@ -915,11 +985,11 @@ Documentation
   convergence of the correlation energy of SC2 iterations
 
 
-`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L204>`_
+`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L197>`_
   Thresholds of Davidson's algorithm
 
 
-`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L292>`_
+`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L274>`_
   Thresholds on generators (fraction of the norm)
 
 
@@ -927,6 +997,13 @@ Documentation
   Thresholds on selectors (fraction of the norm)
 
 
+`u0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1566>`_
+  Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
+  .br
+  n : number of determinants
+  .br
+
+
 `write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L305>`_
   Undocumented
 
diff --git a/src/Determinants/SC2.irp.f b/src/Determinants/SC2.irp.f
deleted file mode 100644
index 4f321b87..00000000
--- a/src/Determinants/SC2.irp.f
+++ /dev/null
@@ -1,216 +0,0 @@
-subroutine CISD_SC2(dets_in,u_in,energies,diag_H_elements,dim_in,sze,N_st,Nint,convergence)
-  use bitmasks
-  implicit none
-  BEGIN_DOC
-  ! CISD+SC2 method              :: take off all the disconnected terms of a CISD (selected or not)
-  !
-  ! dets_in : bitmasks corresponding to determinants
-  !
-  ! u_in : guess coefficients on the various states. Overwritten
-  !   on exit
-  !
-  ! dim_in : leftmost dimension of u_in
-  !
-  ! sze : Number of determinants
-  !
-  ! N_st : Number of eigenstates
-  !
-  ! Initial guess vectors are not necessarily orthonormal
-  END_DOC
-  integer, intent(in)            :: dim_in, sze, N_st, Nint
-  integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
-  double precision, intent(inout) :: u_in(dim_in,N_st)
-  double precision, intent(out)  :: energies(N_st)
-  double precision, intent(out)  :: diag_H_elements(dim_in)
-  double precision, intent(in)   :: convergence
-  ASSERT (N_st > 0)
-  ASSERT (sze > 0)
-  ASSERT (Nint > 0)
-  ASSERT (Nint == N_int)
-  integer                        :: iter
-  integer                        :: i,j,k,l,m
-  logical                        :: converged
-  double precision               :: overlap(N_st,N_st)
-  double precision               :: u_dot_v, u_dot_u
-  
-  integer                        :: degree,N_double,index_hf
-  double precision               :: hij_elec, e_corr_double,e_corr,diag_h_mat_elem,inv_c0
-  double precision               :: e_corr_double_before,accu,cpu_2,cpu_1
-  integer,allocatable            :: degree_exc(:), index_double(:)
-  integer                        :: i_ok
-  double precision,allocatable   :: e_corr_array(:),H_jj_ref(:),H_jj_dressed(:),hij_double(:)
-  integer(bit_kind), allocatable :: doubles(:,:,:)
-
-  
-  allocate (doubles(Nint,2,sze),e_corr_array(sze),H_jj_ref(sze),H_jj_dressed(sze),&
-      index_double(sze), degree_exc(sze), hij_double(sze))
-  call write_time(output_determinants)
-  write(output_determinants,'(A)') ''
-  write(output_determinants,'(A)') 'CISD SC2'
-  write(output_determinants,'(A)') '========'
-  !$OMP PARALLEL DEFAULT(NONE)                                       &
-      !$OMP  SHARED(sze,N_st,                                        &
-      !$OMP  H_jj_ref,Nint,dets_in,u_in)                             &
-      !$OMP  PRIVATE(i)
-  
-  !$OMP DO SCHEDULE(guided)
-  do i=1,sze
-    H_jj_ref(i) = diag_h_mat_elem(dets_in(1,1,i),Nint)
-  enddo
-  !$OMP END DO NOWAIT
-  !$OMP END PARALLEL
-  
-  N_double = 0
-  e_corr = 0.d0
-  e_corr_double = 0.d0
-  do i = 1, sze
-    call get_excitation_degree(ref_bitmask,dets_in(1,1,i),degree,Nint)
-    degree_exc(i) = degree+1
-    if(degree==0)then
-      index_hf=i
-    else if (degree == 2)then
-      N_double += 1
-      index_double(N_double) = i
-      doubles(:,:,N_double) = dets_in(:,:,i)
-      call i_H_j(ref_bitmask,dets_in(1,1,i),Nint,hij_elec)
-      hij_double(N_double) = hij_elec
-      e_corr_array(N_double) = u_in(i,1)* hij_elec
-      e_corr_double += e_corr_array(N_double)
-      e_corr += e_corr_array(N_double)
-    else if (degree == 1)then
-      call i_H_j(ref_bitmask,dets_in(1,1,i),Nint,hij_elec)
-      e_corr += u_in(i,1)* hij_elec
-    endif
-  enddo
-  inv_c0 = 1.d0/u_in(index_hf,1)
-  do i = 1, N_double
-    e_corr_array(i) = e_corr_array(i) * inv_c0
-  enddo
-  e_corr = e_corr * inv_c0
-  e_corr_double = e_corr_double * inv_c0
-  converged = .False.
-  e_corr_double_before = e_corr_double
-  iter = 0
-  do while (.not.converged)
-    iter +=1
-    !$OMP PARALLEL DEFAULT(NONE)                                     &
-        !$OMP PRIVATE(i,j,degree,accu)                               &
-        !$OMP SHARED(H_jj_dressed,sze,H_jj_ref,index_hf,N_int,N_double,&
-        !$OMP  dets_in,doubles,degree_exc,e_corr_array,e_corr_double)
-    !$OMP DO SCHEDULE(STATIC)
-    do i=1,sze
-      H_jj_dressed(i) = H_jj_ref(i)
-      if (i==index_hf)cycle
-      accu = -e_corr_double
-      select case (N_int)
-        case (1)
-          do j=1,N_double
-            degree =                                                 &
-                popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) +        &
-                popcnt(xor( dets_in(1,2,i),doubles(1,2,j)))
-            
-            if (degree<=ishft(degree_exc(i),1)) then
-              accu += e_corr_array(j)
-            endif
-          enddo
-        case (2)
-          do j=1,N_double
-            degree =                                                 &
-                popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) +        &
-                popcnt(xor( dets_in(1,2,i),doubles(1,2,j))) +        &
-                popcnt(xor( dets_in(2,1,i),doubles(2,1,j))) +        &
-                popcnt(xor( dets_in(2,2,i),doubles(2,2,j)))
-            
-            if (degree<=ishft(degree_exc(i),1)) then
-              accu += e_corr_array(j)
-            endif
-          enddo
-        case (3)
-          do j=1,N_double
-            degree =                                                 &
-                popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) +        &
-                popcnt(xor( dets_in(1,2,i),doubles(1,2,j))) +        &
-                popcnt(xor( dets_in(2,1,i),doubles(2,1,j))) +        &
-                popcnt(xor( dets_in(2,2,i),doubles(2,2,j))) +        &
-                popcnt(xor( dets_in(3,1,i),doubles(3,1,j))) +        &
-                popcnt(xor( dets_in(3,2,i),doubles(3,2,j)))
-            
-            if (degree<=ishft(degree_exc(i),1)) then
-              accu += e_corr_array(j)
-            endif
-          enddo
-        case default
-          do j=1,N_double
-            call get_excitation_degree(dets_in(1,1,i),doubles(1,1,j),degree,N_int)
-            if (degree<=degree_exc(i)) then
-              accu += e_corr_array(j)
-            endif
-          enddo
-      end select
-      H_jj_dressed(i) -= accu
-    enddo
-    !$OMP END DO
-    !$OMP END PARALLEL
-    
-    if(sze<=N_det_max_jacobi)then
-      double precision, allocatable  :: eigenvectors(:,:), eigenvalues(:),H_matrix_tmp(:,:)
-      allocate (H_matrix_tmp(size(H_matrix_all_dets,1),sze),eigenvalues(sze),eigenvectors(size(H_matrix_all_dets,1),sze))
-      do j=1,sze
-        do i=1,sze
-          H_matrix_tmp(i,j) = H_matrix_all_dets(i,j)
-        enddo
-      enddo
-      do i = 1,sze
-        H_matrix_tmp(i,i) = H_jj_dressed(i)
-      enddo
-      call lapack_diag(eigenvalues,eigenvectors,                     &
-          H_matrix_tmp,size(H_matrix_all_dets,1),sze)
-      do j=1,min(N_states_diag,sze)
-        do i=1,sze
-          u_in(i,j) = eigenvectors(i,j)
-        enddo
-        energies(j) = eigenvalues(j)
-      enddo
-      deallocate (H_matrix_tmp, eigenvalues, eigenvectors)
-    else
-      call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_determinants)
-    endif
-
-    e_corr_double = 0.d0
-    inv_c0 = 1.d0/u_in(index_hf,1)
-    do i = 1, N_double
-      e_corr_array(i) = u_in(index_double(i),1)*inv_c0 * hij_double(i)
-      e_corr_double += e_corr_array(i)
-    enddo
-    write(output_determinants,'(A,I3)') 'SC2 Iteration ', iter
-    write(output_determinants,'(A)') '------------------'
-    write(output_determinants,'(A)') ''
-    write(output_determinants,'(A)') '===== ================'
-    write(output_determinants,'(A)') 'State Energy          '
-    write(output_determinants,'(A)') '===== ================'
-    do i=1,N_st
-      write(output_determinants,'(I5,1X,F16.10)') i, energies(i)+nuclear_repulsion
-    enddo
-    write(output_determinants,'(A)') '===== ================'
-    write(output_determinants,'(A)') ''
-    call write_double(output_determinants,(e_corr_double - e_corr_double_before),&
-        'Delta(E_corr)')
-    converged =  dabs(e_corr_double - e_corr_double_before) < convergence
-    converged = converged 
-    if (converged) then
-      do i = 1, dim_in
-       diag_H_elements(i) = H_jj_dressed(i) - H_jj_ref(i)
-      enddo
-      exit
-    endif
-    e_corr_double_before = e_corr_double
-    
-  enddo
-  
-  call write_time(output_determinants)
-  deallocate (doubles,e_corr_array,H_jj_ref,H_jj_dressed,            &
-      index_double, degree_exc, hij_double)
-  
-end
-
-
diff --git a/src/Determinants/connected_to_ref.irp.f b/src/Determinants/connected_to_ref.irp.f
index c0b611be..9aa7f631 100644
--- a/src/Determinants/connected_to_ref.irp.f
+++ b/src/Determinants/connected_to_ref.irp.f
@@ -163,7 +163,7 @@ logical function is_connected_to(key,keys,Nint,Ndet)
   
   integer                        :: i, l
   integer                        :: degree_x2
-  
+  logical, external :: is_generable_cassd
   
   ASSERT (Nint > 0)
   ASSERT (Nint == N_int)
@@ -180,12 +180,35 @@ logical function is_connected_to(key,keys,Nint,Ndet)
     if (degree_x2 > 4) then
       cycle
     else
+!       if(.not. is_generable_cassd(keys(1,1,i), key(1,1), Nint)) cycle  !!!Nint==1 !!!!!
       is_connected_to = .true.
       return
     endif
   enddo
 end
 
+
+logical function is_generable_cassd(det1, det2, Nint) !!! TEST Cl HARD !!!!!
+  use bitmasks
+  implicit none
+  integer, intent(in) :: Nint
+  integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2)
+  integer :: degree, f, exc(0:2, 2, 2), h1, h2, p1, p2, s1, s2, t
+  double precision :: phase
+  
+  is_generable_cassd = .false.
+  call get_excitation(det1, det2, exc, degree, phase, Nint)
+  if(degree == -1) return
+  if(degree == 0) then
+    is_generable_cassd = .true.
+    return
+  end if
+  call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
+  if(degree == 1 .and. h1 <= 11) is_generable_cassd = .true.
+  if(degree == 2 .and. h1 <= 11 .and. h2 <= 11) is_generable_cassd = .true.
+end function
+
+
 logical function is_connected_to_by_mono(key,keys,Nint,Ndet)
   use bitmasks
   implicit none
diff --git a/src/Determinants/determinants.irp.f b/src/Determinants/determinants.irp.f
index a7727cda..39b0f58e 100644
--- a/src/Determinants/determinants.irp.f
+++ b/src/Determinants/determinants.irp.f
@@ -1,5 +1,22 @@
 use bitmasks
 
+BEGIN_PROVIDER [ character*(64), diag_algorithm ]
+  implicit none
+  BEGIN_DOC
+  ! Diagonalization algorithm (Davidson or Lapack)
+  END_DOC
+  if (N_det > N_det_max_jacobi) then
+    diag_algorithm = "Davidson"
+  else
+    diag_algorithm = "Lapack"
+  endif
+
+  if (N_det < N_states) then
+    diag_algorithm = "Lapack"
+  endif
+END_PROVIDER
+
+
 BEGIN_PROVIDER [ integer, N_det ]
  implicit none
  BEGIN_DOC
@@ -73,6 +90,7 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
   logical                        :: exists
   character*64                   :: label
   
+  psi_det = 0_bit_kind
   if (read_wf) then
     call ezfio_has_determinants_N_int(exists)
     if (exists) then
@@ -225,7 +243,7 @@ END_PROVIDER
 END_PROVIDER 
 
 
-BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states_diag) ]
+BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
   implicit none
   BEGIN_DOC
   ! The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
@@ -238,7 +256,7 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states_diag) ]
   character*(64)                 :: label
 
   psi_coef = 0.d0
-  do i=1,N_states_diag
+  do i=1,min(N_states,psi_det_size)
     psi_coef(i,i) = 1.d0
   enddo
 
@@ -288,6 +306,10 @@ BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
        psi_coef(i,k)*psi_coef(i,k)*f
    enddo
  enddo
+ f = 1.d0/sum(psi_average_norm_contrib(1:N_det))
+ do i=1,N_det
+   psi_average_norm_contrib(i) = psi_average_norm_contrib(i)*f
+ enddo
 END_PROVIDER
 
 
@@ -314,7 +336,6 @@ END_PROVIDER
    iorder(i) = i
  enddo
  call dsort(psi_average_norm_contrib_sorted,iorder,N_det)
- !DIR$ IVDEP
  do i=1,N_det
   do j=1,N_int
     psi_det_sorted(j,1,i) = psi_det(j,1,iorder(i))
@@ -330,6 +351,24 @@ END_PROVIDER
 
 END_PROVIDER
 
+subroutine flip_generators()
+  integer :: i,j,k
+  integer(bit_kind) :: detmp(N_int,2)
+  double precision :: tmp(N_states)
+  
+  do i=1,N_det_generators/2
+    detmp(:,:) = psi_det_sorted(:,:,i)
+    tmp = psi_coef_sorted(i, :)
+    psi_det_sorted(:,:,i) = psi_det_sorted(:,:,N_det_generators+1-i)
+    psi_coef_sorted(i, :) = psi_coef_sorted(N_det_generators+1-i, :)
+    
+    psi_det_sorted(:,:,N_det_generators+1-i) = detmp(:,:)
+    psi_coef_sorted(N_det_generators+1-i, :) = tmp
+  end do
+  
+  TOUCH psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted
+end subroutine
+
  BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ]
 &BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
  implicit none
@@ -664,3 +703,194 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
 end
 
 
+logical function detEq(a,b,Nint)
+   use bitmasks
+   implicit none
+   integer, intent(in) :: Nint
+   integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2)
+   integer :: ni, i
+ 
+   detEq = .false.
+   do i=1,2
+   do ni=1,Nint
+     if(a(ni,i) /= b(ni,i)) return
+   end do
+   end do
+   detEq = .true.
+end function
+
+
+integer function detCmp(a,b,Nint)
+   use bitmasks
+   implicit none
+   integer, intent(in) :: Nint
+   integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2)
+   integer :: ni, i
+ 
+   detCmp = 0
+   do i=1,2
+   do ni=Nint,1,-1
+   
+     if(a(ni,i) < b(ni,i)) then
+       detCmp = -1
+       return
+     else if(a(ni,i) > b(ni,i)) then
+       detCmp = 1
+       return
+     end if
+     
+   end do
+   end do
+end function
+
+
+subroutine apply_excitation(det, exc, res, ok, Nint)
+  use bitmasks
+  implicit none
+  
+  integer, intent(in) :: Nint
+  integer, intent(in) :: exc(0:2,2,2)
+  integer(bit_kind),intent(in) :: det(Nint, 2)
+  integer(bit_kind),intent(out) :: res(Nint, 2)
+  logical, intent(out) :: ok
+  integer :: h1,p1,h2,p2,s1,s2,degree
+  integer :: ii, pos 
+  
+  
+  ok = .false.
+  degree = exc(0,1,1) + exc(0,1,2)
+  
+  if(.not. (degree > 0 .and. degree <= 2)) then
+    print *, degree
+    print *, "apply ex"
+    STOP
+  endif
+  
+  call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
+  res = det 
+  
+  ii = (h1-1)/bit_kind_size + 1 
+  pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1) ! mod 64
+  if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
+  res(ii, s1) = ibclr(res(ii, s1), pos)
+  
+  ii = (p1-1)/bit_kind_size + 1 
+  pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
+  if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
+  res(ii, s1) = ibset(res(ii, s1), pos)
+  
+  if(degree == 2) then
+    ii = (h2-1)/bit_kind_size + 1 
+    pos = mod(h2-1, 64)!iand(h2-1,bit_kind_size-1)
+    if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
+    res(ii, s2) = ibclr(res(ii, s2), pos)
+    
+    ii = (p2-1)/bit_kind_size + 1 
+    pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
+    if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
+    res(ii, s2) = ibset(res(ii, s2), pos)
+  endif
+
+  ok = .true.
+end subroutine
+
+
+subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint)
+  use bitmasks
+  implicit none
+  integer, intent(in) :: Nint
+  integer, intent(in) :: s1, p1, s2, p2
+  integer(bit_kind),intent(in) :: det(Nint, 2)
+  integer(bit_kind),intent(out) :: res(Nint, 2)
+  logical, intent(out) :: ok
+  integer :: ii, pos 
+  
+  ok = .false.
+  res = det 
+  
+  if(p1 /= 0) then
+  ii = (p1-1)/bit_kind_size + 1 
+  pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
+  if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
+  res(ii, s1) = ibset(res(ii, s1), pos)
+  end if
+
+  ii = (p2-1)/bit_kind_size + 1 
+  pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
+  if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
+  res(ii, s2) = ibset(res(ii, s2), pos)
+
+  ok = .true.
+end subroutine
+
+
+subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint)
+  use bitmasks
+  implicit none
+  integer, intent(in) :: Nint
+  integer, intent(in) :: s1, h1, s2, h2
+  integer(bit_kind),intent(in) :: det(Nint, 2)
+  integer(bit_kind),intent(out) :: res(Nint, 2)
+  logical, intent(out) :: ok
+  integer :: ii, pos 
+  
+  ok = .false.
+  res = det 
+  
+  if(h1 /= 0) then
+  ii = (h1-1)/bit_kind_size + 1 
+  pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1)
+  if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
+  res(ii, s1) = ibclr(res(ii, s1), pos)
+  end if
+
+  ii = (h2-1)/bit_kind_size + 1 
+  pos = mod(h2-1, 64)!iand(h2-1,bit_kind_size-1)
+  if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
+  res(ii, s2) = ibclr(res(ii, s2), pos)
+
+  ok = .true.
+end subroutine
+
+subroutine apply_particle(det, s1, p1, res, ok, Nint)
+  use bitmasks
+  implicit none
+  integer, intent(in) :: Nint
+  integer, intent(in) :: s1, p1
+  integer(bit_kind),intent(in) :: det(Nint, 2)
+  integer(bit_kind),intent(out) :: res(Nint, 2)
+  logical, intent(out) :: ok
+  integer :: ii, pos 
+  
+  ok = .false.
+  res = det 
+  
+  ii = (p1-1)/bit_kind_size + 1 
+  pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
+  if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
+  res(ii, s1) = ibset(res(ii, s1), pos)
+
+  ok = .true.
+end subroutine
+
+
+subroutine apply_hole(det, s1, h1, res, ok, Nint)
+  use bitmasks
+  implicit none
+  integer, intent(in) :: Nint
+  integer, intent(in) :: s1, h1
+  integer(bit_kind),intent(in) :: det(Nint, 2)
+  integer(bit_kind),intent(out) :: res(Nint, 2)
+  logical, intent(out) :: ok
+  integer :: ii, pos 
+  
+  ok = .false.
+  res = det 
+  
+  ii = (h1-1)/bit_kind_size + 1 
+  pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1)
+  if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
+  res(ii, s1) = ibclr(res(ii, s1), pos)
+
+  ok = .true.
+end subroutine
diff --git a/src/Determinants/diagonalize_CI_SC2.irp.f b/src/Determinants/diagonalize_CI_SC2.irp.f
deleted file mode 100644
index 498792d9..00000000
--- a/src/Determinants/diagonalize_CI_SC2.irp.f
+++ /dev/null
@@ -1,62 +0,0 @@
-BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states_diag) ]
-  implicit none
-  BEGIN_DOC
-  ! N_states_diag lowest eigenvalues of the CI matrix
-  END_DOC
-  
-  integer                        :: j
-  character*(8)                  :: st
-  call write_time(output_determinants)
-  do j=1,N_states_diag
-    CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion
-    write(st,'(I4)') j
-    call write_double(output_determinants,CI_SC2_energy(j),'Energy of state '//trim(st))
-  enddo
-
-END_PROVIDER
-
- BEGIN_PROVIDER [ double precision, threshold_convergence_SC2]
- implicit none
- BEGIN_DOC
- ! convergence of the correlation energy of SC2 iterations
- END_DOC
- threshold_convergence_SC2 = 1.d-10
-
- END_PROVIDER
-
- BEGIN_PROVIDER [ double precision, CI_SC2_electronic_energy, (N_states_diag) ]
-&BEGIN_PROVIDER [ double precision, CI_SC2_eigenvectors, (N_det,N_states_diag) ]
-&BEGIN_PROVIDER [ double precision, Diag_H_elements_SC2, (N_det) ]
-  implicit none
-  BEGIN_DOC
-  ! Eigenvectors/values of the CI matrix
-  END_DOC
-  integer                        :: i,j
-  
-  do j=1,N_states_diag
-    do i=1,N_det
-      CI_SC2_eigenvectors(i,j) = psi_coef(i,j)
-    enddo
-    CI_SC2_electronic_energy(j) = CI_electronic_energy(j) 
-  enddo
-  
-  call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
-!       size(CI_SC2_eigenvectors,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
-        diag_H_elements_SC2,size(CI_SC2_eigenvectors,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
-END_PROVIDER
-
-subroutine diagonalize_CI_SC2
-  implicit none
-  BEGIN_DOC
-!  Replace the coefficients of the CI states_diag by the coefficients of the 
-!  eigenstates of the CI matrix
-  END_DOC
-  integer :: i,j
-  do j=1,N_states_diag
-    do i=1,N_det
-      psi_coef(i,j) = CI_SC2_eigenvectors(i,j)
-    enddo
-  enddo
-  SOFT_TOUCH psi_coef CI_SC2_electronic_energy CI_SC2_energy CI_SC2_eigenvectors diag_h_elements_sc2
-! SOFT_TOUCH psi_coef CI_SC2_electronic_energy CI_SC2_energy CI_SC2_eigenvectors 
-end
diff --git a/src/Determinants/occ_pattern.irp.f b/src/Determinants/occ_pattern.irp.f
index aa059870..af6390e2 100644
--- a/src/Determinants/occ_pattern.irp.f
+++ b/src/Determinants/occ_pattern.irp.f
@@ -334,7 +334,7 @@ subroutine make_s2_eigenfunction
 !   enddo
 !  enddo
 !  !TODO DEBUG
-   call write_int(output_determinants,N_det_new, 'Added deteminants for S^2')
+   call write_int(output_determinants,N_det_new, 'Added determinants for S^2')
 
 end
 
diff --git a/src/Determinants/options.irp.f b/src/Determinants/options.irp.f
deleted file mode 100644
index d4283128..00000000
--- a/src/Determinants/options.irp.f
+++ /dev/null
@@ -1,22 +0,0 @@
-BEGIN_PROVIDER [ integer, N_states_diag ]
-  implicit none
-  BEGIN_DOC  
-!  Number of states to consider for the diagonalization 
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_n_states_diag(has)
-  if (has) then
-    call ezfio_get_determinants_n_states_diag(N_states_diag)
-  else
-    N_states_diag = N_states
-  endif
-  
-  call write_time(output_determinants)
-  call write_int(output_determinants, N_states_diag, &
-      'N_states_diag')
-      
-
-END_PROVIDER
-
diff --git a/src/Determinants/psi_cas.irp.f b/src/Determinants/psi_cas.irp.f
index 304a2370..968ced57 100644
--- a/src/Determinants/psi_cas.irp.f
+++ b/src/Determinants/psi_cas.irp.f
@@ -21,9 +21,9 @@ use bitmasks
       do k=1,N_int
         good = good .and. (                                          &
             iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) ==         &
-            iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. (  &
+            iand(not(cas_bitmask(k,1,l)), hf_bitmask(k,1)) ) .and. (  &
             iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) ==         &
-            iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
+            iand(not(cas_bitmask(k,2,l)), hf_bitmask(k,2)) )
       enddo
       if (good) then
         exit
diff --git a/src/Determinants/s2.irp.f b/src/Determinants/s2.irp.f
index 9a60dbd9..c6bb8390 100644
--- a/src/Determinants/s2.irp.f
+++ b/src/Determinants/s2.irp.f
@@ -1,4 +1,4 @@
-subroutine get_s2(key_i,key_j,s2,Nint)
+subroutine get_s2(key_i,key_j,Nint,s2)
  implicit none
  use bitmasks
  BEGIN_DOC
@@ -59,7 +59,6 @@ BEGIN_PROVIDER [ double precision, expected_s2]
      double precision :: S
      S = (elec_alpha_num-elec_beta_num)*0.5d0 
      expected_s2 = S * (S+1.d0)
-!     expected_s2 = elec_alpha_num - elec_beta_num + 0.5d0 * ((elec_alpha_num - elec_beta_num)**2*0.5d0 - (elec_alpha_num-elec_beta_num))
    endif
 
 END_PROVIDER 
@@ -70,335 +69,407 @@ BEGIN_PROVIDER [ double precision, s2_values, (N_states) ]
 ! array of the averaged values of the S^2 operator on the various states
  END_DOC
  integer :: i
- double precision :: s2
- do i = 1, N_states
-  call get_s2_u0(psi_det,psi_coef(1,i),n_det,size(psi_coef,1),s2)
-  s2_values(i) = s2
- enddo
+ call u_0_S2_u_0(s2_values,psi_coef,n_det,psi_det,N_int,N_states,psi_det_size)
 
 END_PROVIDER
 
 
-subroutine get_s2_u0_old(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
- implicit none
- use bitmasks
- integer, intent(in) :: n,nmax
- integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax)
- double precision, intent(in) :: psi_coefs_tmp(nmax)
- double precision, intent(out) :: s2
- integer :: i,j,l
- double precision :: s2_tmp
- s2 = 0.d0
- !$OMP PARALLEL DO DEFAULT(NONE) &
- !$OMP PRIVATE(i,j,s2_tmp) SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int) REDUCTION(+:s2) SCHEDULE(dynamic) 
- do i=1,n
-   do j=i+1,n
-     call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int)
-     s2 += psi_coefs_tmp(i)*psi_coefs_tmp(j)*s2_tmp
-   enddo
- enddo
- !$OMP END PARALLEL DO
- s2 = s2+s2
- do i=1,n
-   call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),s2_tmp,N_int)
-   s2 += psi_coefs_tmp(i)*psi_coefs_tmp(i)*s2_tmp
- enddo
- s2 +=  S_z2_Sz
+
+subroutine u_0_S2_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
+  !
+  ! n : number of determinants
+  !
+  END_DOC
+  integer, intent(in)            :: n,Nint, N_st, sze_8
+  double precision, intent(out)  :: e_0(N_st)
+  double precision, intent(in)   :: u_0(sze_8,N_st)
+  integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
+  
+  double precision, allocatable  :: v_0(:,:)
+  double precision               :: u_dot_u,u_dot_v
+  integer :: i,j
+  allocate (v_0(sze_8,N_st))
+  
+  call S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
+  do i=1,N_st
+    e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n) + S_z2_Sz
+  enddo
 end
 
-subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
-  implicit none
+
+
+subroutine S2_u_0(v_0,u_0,n,keys_tmp,Nint)
   use bitmasks
-  integer, intent(in)            :: n,nmax
-  integer(bit_kind), intent(in)  :: psi_keys_tmp(N_int,2,nmax)
-  double precision, intent(in)   :: psi_coefs_tmp(nmax)
-  double precision, intent(out)  :: s2
+  implicit none
+  BEGIN_DOC
+  ! Computes v_0 = S^2|u_0>
+  !
+  ! n : number of determinants
+  !
+  END_DOC
+  integer, intent(in)            :: n,Nint
+  double precision, intent(out)  :: v_0(n)
+  double precision, intent(in)   :: u_0(n)
+  integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
+  call S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,1,n)
+end
+
+subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Computes v_0  = S^2|u_0>
+  !
+  ! n : number of determinants
+  !
+  END_DOC
+  integer, intent(in)            :: N_st,n,Nint, sze_8
+  double precision, intent(out)  :: v_0(sze_8,N_st)
+  double precision, intent(in)   :: u_0(sze_8,N_st)
+  integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
   double precision               :: s2_tmp
-  integer                        :: i,j,l,jj,ii
-  integer, allocatable           :: idx(:)
+  double precision, allocatable  :: vt(:,:)
+  integer                        :: i,j,k,l, jj,ii
+  integer                        :: i0, j0
   
-  integer, allocatable           :: shortcut(:), sort_idx(:)
-  integer(bit_kind), allocatable :: sorted(:,:), version(:,:)
-  integer                        :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass
-  double precision               :: davidson_threshold_bis
+  integer, allocatable           :: shortcut(:,:), sort_idx(:,:)
+  integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
+  integer(bit_kind)              :: sorted_i(Nint)
   
-  allocate (shortcut(0:n+1), sort_idx(n), sorted(N_int,n), version(N_int,n))
-  s2 = 0.d0
-  davidson_threshold_bis = threshold_davidson
-  call sort_dets_ab_v(psi_keys_tmp, sorted, sort_idx, shortcut, version, n, N_int)
+  integer                        :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
+  
+
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  ASSERT (n>0)
+  PROVIDE ref_bitmask_energy 
+
+  allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
+  v_0 = 0.d0
+
+  call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
+  call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
   
   !$OMP PARALLEL DEFAULT(NONE)                                       &
-      !$OMP PRIVATE(i,j,s2_tmp,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass)&
-      !$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,threshold_davidson,shortcut,sorted,sort_idx,version)&
-      !$OMP REDUCTION(+:s2)
+      !$OMP PRIVATE(i,s2_tmp,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
+      !$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze_8)
+  allocate(vt(sze_8,N_st))
+  vt = 0.d0
   
   !$OMP DO SCHEDULE(dynamic)
-  do sh=1,shortcut(0)
-    
-    do sh2=1,sh
+  do sh=1,shortcut(0,1)
+    do sh2=sh,shortcut(0,1)
       exa = 0
-      do ni=1,N_int
-        exa += popcnt(xor(version(ni,sh), version(ni,sh2)))
+      do ni=1,Nint
+        exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
       end do
       if(exa > 2) then
         cycle
       end if
       
-      do i=shortcut(sh),shortcut(sh+1)-1
+      do i=shortcut(sh,1),shortcut(sh+1,1)-1
+        org_i = sort_idx(i,1)
         if(sh==sh2) then
           endi = i-1
         else
-          endi = shortcut(sh2+1)-1
+          endi = shortcut(sh2+1,1)-1
         end if
+        do ni=1,Nint
+          sorted_i(ni) = sorted(ni,i,1)
+        enddo
         
-        do j=shortcut(sh2),endi
+        do j=shortcut(sh2,1),endi
+          org_j = sort_idx(j,1)
           ext = exa
-          do ni=1,N_int
-            ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
+          do ni=1,Nint
+            ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
           end do
           if(ext <= 4) then
-            org_i = sort_idx(i)
-            org_j = sort_idx(j)
-            
-            if ( dabs(psi_coefs_tmp(org_j)) + dabs(psi_coefs_tmp(org_i))&
-                  > threshold_davidson ) then
-              call get_s2(psi_keys_tmp(1,1,org_i),psi_keys_tmp(1,1,org_j),s2_tmp,N_int)
-              s2 = s2 + psi_coefs_tmp(org_i)*psi_coefs_tmp(org_j)*s2_tmp
-            endif
-          end if
-        end do
-      end do
-    end do
+            call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp)
+            do istate=1,N_st
+              vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate)
+              vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate)
+            enddo
+          endif
+        enddo
+      enddo
+    enddo
   enddo
-  !$OMP END DO
-  
-  !$OMP END PARALLEL
-  
-  call sort_dets_ba_v(psi_keys_tmp, sorted, sort_idx, shortcut, version, n, N_int)
-  
-  !$OMP PARALLEL DEFAULT(NONE)                                       &
-      !$OMP PRIVATE(i,j,s2_tmp,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass)&
-      !$OMP SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int,threshold_davidson,shortcut,sorted,sort_idx,version)&
-      !$OMP REDUCTION(+:s2)
+  !$OMP END DO NOWAIT
   
   !$OMP DO SCHEDULE(dynamic)
-  do sh=1,shortcut(0)
-    do i=shortcut(sh),shortcut(sh+1)-1
-      do j=shortcut(sh),i-1
+  do sh=1,shortcut(0,2)
+    do i=shortcut(sh,2),shortcut(sh+1,2)-1
+      org_i = sort_idx(i,2)
+      do j=shortcut(sh,2),i-1
+        org_j = sort_idx(j,2)
         ext = 0
-        do ni=1,N_int
-          ext += popcnt(xor(sorted(ni,i), sorted(ni,j)))
+        do ni=1,Nint
+          ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
         end do
         if(ext == 4) then
-          org_i = sort_idx(i)
-          org_j = sort_idx(j)
-          
-          if ( dabs(psi_coefs_tmp(org_j)) + dabs(psi_coefs_tmp(org_i))&
-                > threshold_davidson ) then
-            call get_s2(psi_keys_tmp(1,1,org_i),psi_keys_tmp(1,1,org_j),s2_tmp,N_int)
-            s2 = s2 + psi_coefs_tmp(org_i)*psi_coefs_tmp(org_j)*s2_tmp
-          endif
+          call get_s2(keys_tmp(1,1,org_i),keys_tmp(1,1,org_j),Nint,s2_tmp)
+          do istate=1,N_st
+            vt (org_i,istate) = vt (org_i,istate) + s2_tmp*u_0(org_j,istate)
+            vt (org_j,istate) = vt (org_j,istate) + s2_tmp*u_0(org_i,istate)
+          enddo
         end if
       end do
     end do
   enddo
-  !$OMP END DO
+  !$OMP END DO NOWAIT
   
-  !$OMP END PARALLEL
-  s2 = s2+s2
-  do i=1,n
-    call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),s2_tmp,N_int)
-    s2 = s2 + psi_coefs_tmp(i)*psi_coefs_tmp(i)*s2_tmp
+  !$OMP CRITICAL
+  do istate=1,N_st
+    do i=n,1,-1
+      v_0(i,istate) = v_0(i,istate) + vt(i,istate)
+    enddo
   enddo
-  s2 = s2 + S_z2_Sz
+  !$OMP END CRITICAL
+
+  deallocate(vt)
+  !$OMP END PARALLEL
+  
+  do i=1,n
+    call get_s2(keys_tmp(1,1,i),keys_tmp(1,1,i),Nint,s2_tmp)
+    do istate=1,N_st
+      v_0(i,istate) += s2_tmp * u_0(i,istate)
+    enddo
+  enddo
+
   deallocate (shortcut, sort_idx, sorted, version)
 end
 
+
+
+
+
+
+
 subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nstates)
- implicit none
- use bitmasks
- integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys)
- integer, intent(in) :: n,nmax_coefs,nmax_keys,nstates
- double precision, intent(in) :: psi_coefs_tmp(nmax_coefs,nstates)
- double precision, intent(out) :: s2(nstates,nstates)
- double precision :: s2_tmp,accu
- integer :: i,j,l,jj,ll,kk
- integer, allocatable           :: idx(:)
- double precision, allocatable :: tmp(:,:)
- BEGIN_DOC
- ! returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states 
- ! psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
- END_DOC
- s2 = 0.d0
- do ll = 1, nstates
-  do jj = 1, nstates
- accu = 0.d0
- !$OMP PARALLEL DEFAULT(NONE)                                         &
- !$OMP PRIVATE (i,j,kk,idx,tmp,s2_tmp) & 
- !$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates)      &
- !$OMP REDUCTION(+:accu)
- allocate(idx(0:n))
-   !$OMP DO SCHEDULE(dynamic)
-   do i = 1, n
-    call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),s2_tmp,N_int)
-    accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(i,jj)
-    call filter_connected(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
-    do kk=1,idx(0)
-     j = idx(kk)
-     call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int)
-     accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(j,jj) + psi_coefs_tmp(i,jj) * s2_tmp * psi_coefs_tmp(j,ll)
+  implicit none
+  use bitmasks
+  integer(bit_kind), intent(in)  :: psi_keys_tmp(N_int,2,nmax_keys)
+  integer, intent(in)            :: n,nmax_coefs,nmax_keys,nstates
+  double precision, intent(in)   :: psi_coefs_tmp(nmax_coefs,nstates)
+  double precision, intent(out)  :: s2(nstates,nstates)
+  double precision               :: s2_tmp,accu
+  integer                        :: i,j,l,jj,ll,kk
+  integer, allocatable           :: idx(:)
+  BEGIN_DOC
+  ! returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
+  ! psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
+  END_DOC
+  s2 = 0.d0
+  do ll = 1, nstates
+    do jj = 1, nstates
+      accu = 0.d0
+      !$OMP PARALLEL DEFAULT(NONE)                                   &
+          !$OMP PRIVATE (i,j,kk,idx,s2_tmp)                          &
+          !$OMP SHARED (ll,jj,psi_keys_tmp,psi_coefs_tmp,N_int,n,nstates)&
+          !$OMP REDUCTION(+:accu)
+      allocate(idx(0:n))
+      !$OMP DO SCHEDULE(dynamic)
+      do i = n,1,-1   ! Better OMP scheduling
+        call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),N_int,s2_tmp)
+        accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(i,jj)
+        call filter_connected(psi_keys_tmp,psi_keys_tmp(1,1,i),N_int,i-1,idx)
+        do kk=1,idx(0)
+          j = idx(kk)
+          call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),N_int,s2_tmp)
+          accu += psi_coefs_tmp(i,ll) * s2_tmp * psi_coefs_tmp(j,jj) + psi_coefs_tmp(i,jj) * s2_tmp * psi_coefs_tmp(j,ll)
+        enddo
+      enddo
+      !$OMP END DO
+      deallocate(idx)
+      !$OMP END PARALLEL
+      s2(ll,jj) += accu
     enddo
-   enddo
-   !$OMP END DO NOWAIT
- deallocate(idx)
- !$OMP BARRIER
- !$OMP END PARALLEL
-   s2(ll,jj) += accu
   enddo
- enddo
- do i = 1, nstates
-  do j =i+1,nstates
-   accu = 0.5d0 * (s2(i,j) + s2(j,i))
-   s2(i,j) = accu
-   s2(j,i) = accu
+  do i = 1, nstates
+    do j =i+1,nstates
+      accu = 0.5d0 * (s2(i,j) + s2(j,i))
+      s2(i,j) = accu
+      s2(j,i) = accu
+    enddo
   enddo
- enddo
 end
 
-subroutine diagonalize_s2_betweenstates(keys_tmp,psi_coefs_inout,n,nmax_keys,nmax_coefs,nstates,s2_eigvalues)
- BEGIN_DOC
-! You enter with nstates vectors in psi_coefs_inout that may be coupled by S^2
-! The subroutine diagonalize the S^2 operator in the basis of these states. 
-! The vectors that you obtain in output are no more coupled by S^2, 
-! which does not necessary mean that they are eigenfunction of S^2. 
-! n,nmax,nstates = number of determinants, physical dimension of the arrays and number of states
-! keys_tmp = array of integer(bit_kind) that represents the determinants 
-! psi_coefs(i,j) = coeff of the ith determinant in the jth state
-! VECTORS ARE SUPPOSED TO BE ORTHONORMAL IN INPUT
- END_DOC
- implicit none
- use bitmasks
- integer, intent(in) :: n,nmax_keys,nmax_coefs,nstates
- integer(bit_kind), intent(in) :: keys_tmp(N_int,2,nmax_keys)
- double precision, intent(inout) :: psi_coefs_inout(nmax_coefs,nstates)
-
-!integer, intent(in) :: ndets_real,ndets_keys,ndets_coefs,nstates
-!integer(bit_kind), intent(in) :: keys_tmp(N_int,2,ndets_keys)
-!double precision, intent(inout) :: psi_coefs_inout(ndets_coefs,nstates)
- double precision, intent(out)   :: s2_eigvalues(nstates)
-
-
- double precision,allocatable :: s2(:,:),overlap(:,:)
- double precision, allocatable :: eigvalues(:),eigvectors(:,:)
- integer :: i,j,k
- double precision, allocatable :: psi_coefs_tmp(:,:)
- double precision :: accu,coef_contract
- double precision :: u_dot_u,u_dot_v
-
- print*,''
- print*,'*********************************************************************'
- print*,'Cleaning the various vectors by diagonalization of the S^2 matrix ...'
- print*,''
- print*,'nstates = ',nstates
- allocate(s2(nstates,nstates),overlap(nstates,nstates))
- !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) SCHEDULE(dynamic) &
-     !$OMP  PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
- do i = 1, nstates
-   do j = 1, nstates
-     if (i < j) then
-        cycle
-     else if (i == j) then
-       overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
-     else
-       overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
-       overlap(j,i) = overlap(i,j)
-     endif
-   enddo
- enddo
- !$OMP END PARALLEL DO
- print*,'Overlap matrix in the basis of the states considered'
- do i = 1, nstates
-  write(*,'(10(F16.10,X))')overlap(i,:)
- enddo
- call ortho_lowdin(overlap,size(overlap,1),nstates,psi_coefs_inout,size(psi_coefs_inout,1),n)
- print*,'passed ortho'
-
- !$OMP PARALLEL DO COLLAPSE(2) DEFAULT(NONE) SCHEDULE(dynamic) &
-     !$OMP  PRIVATE(i,j) SHARED(overlap,psi_coefs_inout,nstates,n)
- do i = 1, nstates
-   do j = 1, nstates
-     if (i < j) then
-        cycle
-     else if (i == j) then
-       overlap(i,i) = u_dot_u(psi_coefs_inout(1,i),n)
-     else
-       overlap(i,j) = u_dot_v(psi_coefs_inout(1,j),psi_coefs_inout(1,i),n)
-       overlap(j,i) = overlap(i,j)
-     endif
-   enddo
- enddo
- !$OMP END PARALLEL DO
- print*,'Overlap matrix in the basis of the Lowdin orthonormalized states '
- do i = 1, nstates
-  write(*,'(10(F16.10,X))')overlap(i,:)
- enddo
-
- call get_uJ_s2_uI(keys_tmp,psi_coefs_inout,n_det,size(psi_coefs_inout,1),size(keys_tmp,3),s2,nstates)
- print*,'S^2 matrix in the basis of the states considered'
- double precision :: accu_precision_diag,accu_precision_of_diag
- accu_precision_diag = 0.d0
- accu_precision_of_diag = 0.d0
- do i = 1, nstates
-  do j = i+1, nstates
-   if(  ( dabs(s2(i,i) - s2(j,j)) .le.1.d-10 ) .and. (dabs(s2(i,j) + dabs(s2(i,j)))) .le.1.d-10) then
-    s2(i,j) = 0.d0
-    s2(j,i) = 0.d0
-   endif
+subroutine diagonalize_s2_betweenstates(keys_tmp,u_0,n,nmax_keys,nmax_coefs,nstates,s2_eigvalues)
+  BEGIN_DOC
+  ! You enter with nstates vectors in u_0 that may be coupled by S^2
+  ! The subroutine diagonalize the S^2 operator in the basis of these states.
+  ! The vectors that you obtain in output are no more coupled by S^2,
+  ! which does not necessary mean that they are eigenfunction of S^2.
+  ! n,nmax,nstates = number of determinants, physical dimension of the arrays and number of states
+  ! keys_tmp = array of integer(bit_kind) that represents the determinants
+  ! psi_coefs(i,j) = coeff of the ith determinant in the jth state
+  ! VECTORS ARE SUPPOSED TO BE ORTHONORMAL IN INPUT
+  END_DOC
+  implicit none
+  use bitmasks
+  integer, intent(in)            :: n,nmax_keys,nmax_coefs,nstates
+  integer(bit_kind), intent(in)  :: keys_tmp(N_int,2,nmax_keys)
+  double precision, intent(inout) :: u_0(nmax_coefs,nstates)
+  double precision, intent(out)  :: s2_eigvalues(nstates)
+  
+  
+  double precision,allocatable   :: s2(:,:),overlap(:,:)
+  double precision, allocatable  :: eigvectors(:,:,:)
+  integer                        :: i,j,k
+  double precision, allocatable  :: psi_coefs_tmp(:,:)
+  double precision               :: accu,coef_contract
+  double precision               :: u_dot_u,u_dot_v
+  
+  print*,''
+  print*,'*********************************************************************'
+  print*,'Cleaning the various vectors by diagonalization of the S^2 matrix ...'
+  print*,''
+  print*,'nstates = ',nstates
+  allocate(s2(nstates,nstates),overlap(nstates,nstates))
+  overlap = 0.d0
+  call dgemm('T','N',nstates,nstates,n, 1.d0, u_0, size(u_0,1),      &
+      u_0, size(u_0,1), 0.d0, overlap, size(overlap,1))
+  call ortho_lowdin(overlap,size(overlap,1),nstates,u_0,size(u_0,1),n)
+  
+  double precision, allocatable  :: v_0(:,:)
+  allocate ( v_0(size(u_0,1),nstates) )
+  call S2_u_0_nstates(v_0,u_0,n,keys_tmp,N_int,nstates,size(u_0,1))
+  
+  call dgemm('T','N',nstates,nstates,n, 1.d0, u_0, size(u_0,1),      &
+      v_0, size(v_0,1), 0.d0, s2, size(s2,1))
+  
+  print*,'S^2 matrix in the basis of the states considered'
+  do i = 1, nstates
+    write(*,'(100(F5.2,X))')s2(i,:)
   enddo
- enddo
- do i = 1, nstates
-  write(*,'(10(F10.6,X))')s2(i,:)
- enddo
-
- print*,'Diagonalizing the S^2 matrix'
-
- allocate(eigvalues(nstates),eigvectors(nstates,nstates))
- call lapack_diagd(eigvalues,eigvectors,s2,nstates,nstates)
- print*,'Eigenvalues of s^2'
- do i = 1, nstates
-  print*,'s2 = ',eigvalues(i)
-  s2_eigvalues(i) = eigvalues(i)
- enddo
-
- print*,'Building the eigenvectors of the S^2 matrix'
- allocate(psi_coefs_tmp(nmax_coefs,nstates))
- psi_coefs_tmp = 0.d0
- do j = 1, nstates
-  do k = 1, nstates
-   coef_contract =  eigvectors(k,j)    !  <phi_k|Psi_j>
-   do i = 1, n_det
-    psi_coefs_tmp(i,j) += psi_coefs_inout(i,k) * coef_contract
-   enddo
+  
+  double precision               :: accu_precision_diag,accu_precision_of_diag
+  accu_precision_diag = 0.d0
+  accu_precision_of_diag = 0.d0
+  do i = 1, nstates
+    ! Do not combine states of the same spin symmetry
+    do j = i+1, nstates
+      if( dabs(s2(i,i) - s2(j,j)) .le.0.5d0) then
+        s2(i,j) = 0.d0
+        s2(j,i) = 0.d0
+      endif
+    enddo
+    ! Do not rotate if the diagonal is correct
+    if( dabs(s2(i,i) - expected_s2).le.5.d-3) then
+      do j = 1, nstates
+        if (j==i) cycle
+        s2(i,j) = 0.d0
+        s2(j,i) = 0.d0
+      enddo
+    endif
   enddo
- enddo
- do j = 1, nstates
-  accu = 0.d0
-   do i = 1, n_det
-    accu += psi_coefs_tmp(i,j) * psi_coefs_tmp(i,j)
-   enddo
-   print*,'Norm of vector = ',accu
-   accu = 1.d0/dsqrt(accu)
-   do i = 1, n_det
-    psi_coefs_inout(i,j) = psi_coefs_tmp(i,j) * accu
-   enddo
- enddo
-!call get_uJ_s2_uI(keys_tmp,psi_coefs_inout,n_det,size(psi_coefs_inout,1),size(keys_tmp,3),s2,nstates)
-!print*,'S^2 matrix in the basis of the NEW states considered'
-!do i = 1, nstates
-! write(*,'(10(F16.10,X))')s2(i,:)
-!enddo
+  
+  print*,'Modified S^2 matrix that will be diagonalized'
+  do i = 1, nstates
+    write(*,'(10(F5.2,X))')s2(i,:)
+    s2(i,i) = s2(i,i)
+  enddo
+  
+  allocate(eigvectors(nstates,nstates,2))
+!  call svd(s2, size(s2,1), eigvectors, size(eigvectors,1), s2_eigvalues,&
+!      eigvectors(1,1,2), size(eigvectors,1), nstates, nstates)
 
- deallocate(s2,eigvalues,eigvectors,psi_coefs_tmp,overlap)
+  call lapack_diagd(s2_eigvalues,eigvectors,s2,nstates,nstates)
+  print*,'Eigenvalues'
+  double precision :: t(nstates)
+  integer :: iorder(nstates)
+  do i = 1, nstates
+    t(i) = dabs(s2_eigvalues(i))
+    iorder(i) = i
+  enddo
+  call dsort(t,iorder,nstates)
 
+  do i = 1, nstates
+    s2_eigvalues(i) = t(i)
+    do j=1,nstates
+      eigvectors(j,i,2) = eigvectors(j,iorder(i),1)
+    enddo
+    print*,'s2 = ',s2_eigvalues(i)
+  enddo
+  
+  allocate(psi_coefs_tmp(nmax_coefs,nstates))
+  psi_coefs_tmp = 0.d0
+  do j = 1, nstates
+    do k = 1, nstates
+      coef_contract =  eigvectors(k,j,2)    !  <phi_k|Psi_j>
+      do i = 1, n_det
+        psi_coefs_tmp(i,j) += u_0(i,k) * coef_contract
+      enddo
+    enddo
+  enddo
+  do j = 1, nstates
+    accu = 1.d0/u_dot_u(psi_coefs_tmp(1,j),n_det)
+    do i = 1, n_det
+      u_0(i,j) = psi_coefs_tmp(i,j) * accu
+    enddo
+  enddo
+  
+  deallocate(s2,v_0,eigvectors,psi_coefs_tmp,overlap )
+  
 end
 
+subroutine i_S2_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_S2_psi_array)
+  use bitmasks
+  implicit none
+  integer, intent(in)            :: Nint, Ndet,Ndet_max,Nstate,idx_key(Ndet), N_minilist
+  integer(bit_kind), intent(in)  :: keys(Nint,2,Ndet)
+  integer(bit_kind), intent(in)  :: key(Nint,2)
+  double precision, intent(in)   :: coef(Ndet_max,Nstate)
+  double precision, intent(out)  :: i_S2_psi_array(Nstate)
+  
+  integer                        :: i, ii,j, i_in_key, i_in_coef
+  double precision               :: phase
+  integer                        :: exc(0:2,2,2)
+  double precision               :: s2ij
+  integer                        :: idx(0:Ndet)
+  BEGIN_DOC
+! Computes <i|S2|Psi> = \sum_J c_J <i|S2|J>.
+!
+! Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
+! is connected. The |J> are searched in short pre-computed lists.
+  END_DOC
+  
+  ASSERT (Nint > 0)
+  ASSERT (N_int == Nint)
+  ASSERT (Nstate > 0)
+  ASSERT (Ndet > 0)
+  ASSERT (Ndet_max >= Ndet)
+  i_S2_psi_array = 0.d0
+  
+  call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx)
+  if (Nstate == 1) then
+
+    do ii=1,idx(0)
+      i_in_key = idx(ii)
+      i_in_coef = idx_key(idx(ii))
+      !DIR$ FORCEINLINE
+      call get_s2(keys(1,1,i_in_key),key,Nint,s2ij)
+      ! TODO : Cache misses
+      i_S2_psi_array(1) = i_S2_psi_array(1) + coef(i_in_coef,1)*s2ij
+    enddo
+
+  else
+
+    do ii=1,idx(0)
+      i_in_key = idx(ii)
+      i_in_coef = idx_key(idx(ii))
+      !DIR$ FORCEINLINE
+      call get_s2(keys(1,1,i_in_key),key,Nint,s2ij)
+      do j = 1, Nstate
+        i_S2_psi_array(j) = i_S2_psi_array(j) + coef(i_in_coef,j)*s2ij
+      enddo
+    enddo
+
+  endif
+
+end
diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f
index 6a8ad1cc..67463088 100644
--- a/src/Determinants/slater_rules.irp.f
+++ b/src/Determinants/slater_rules.irp.f
@@ -139,6 +139,72 @@ subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
 end
 
 
+subroutine decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Decodes the exc arrays returned by get_excitation.
+  ! h1,h2 : Holes
+  ! p1,p2 : Particles
+  ! s1,s2 : Spins (1:alpha, 2:beta)
+  ! degree : Degree of excitation
+  END_DOC
+  integer, intent(in)            :: exc(0:2,2,2),degree
+  integer*2, intent(out)           :: h1,h2,p1,p2,s1,s2
+  ASSERT (degree > 0)
+  ASSERT (degree < 3)
+  
+  select case(degree)
+    case(2)
+      if (exc(0,1,1) == 2) then
+        h1 = exc(1,1,1)
+        h2 = exc(2,1,1)
+        p1 = exc(1,2,1)
+        p2 = exc(2,2,1)
+        s1 = 1
+        s2 = 1
+      else if (exc(0,1,2) == 2) then
+        h1 = exc(1,1,2)
+        h2 = exc(2,1,2)
+        p1 = exc(1,2,2)
+        p2 = exc(2,2,2)
+        s1 = 2
+        s2 = 2
+      else
+        h1 = exc(1,1,1)
+        h2 = exc(1,1,2)
+        p1 = exc(1,2,1)
+        p2 = exc(1,2,2)
+        s1 = 1
+        s2 = 2
+      endif
+    case(1)
+      if (exc(0,1,1) == 1) then
+        h1 = exc(1,1,1)
+        h2 = 0
+        p1 = exc(1,2,1)
+        p2 = 0
+        s1 = 1
+        s2 = 0
+      else
+        h1 = exc(1,1,2)
+        h2 = 0
+        p1 = exc(1,2,2)
+        p2 = 0
+        s1 = 2
+        s2 = 0
+      endif
+    case(0)
+      h1 = 0
+      p1 = 0
+      h2 = 0
+      p2 = 0
+      s1 = 0
+      s2 = 0
+  end select
+end
+
+
 subroutine get_double_excitation(det1,det2,exc,phase,Nint)
   use bitmasks
   implicit none
@@ -915,7 +981,6 @@ subroutine create_minilist_find_previous(key_mask, fullList, miniList, N_fullLis
   fullMatch = .false.
   N_miniList = 0
   N_subList = 0
-    
   l = popcnt(key_mask(1,1)) + popcnt(key_mask(1,2))
   do ni = 2,Nint
     l = l + popcnt(key_mask(ni,1)) + popcnt(key_mask(ni,2))
@@ -948,8 +1013,13 @@ subroutine create_minilist_find_previous(key_mask, fullList, miniList, N_fullLis
           miniList(ni,2,N_minilist) = fullList(ni,2,i)
         enddo
       else if(k == 0) then
-        fullMatch = .true.
-        return
+        N_minilist += 1
+        do ni=1,Nint
+          miniList(ni,1,N_minilist) = fullList(ni,1,i)
+          miniList(ni,2,N_minilist) = fullList(ni,2,i)
+        enddo
+!         fullMatch = .true.
+!         return
       end if
     end do
   end if
@@ -1559,201 +1629,116 @@ subroutine get_occ_from_key(key,occ,Nint)
   
 end
 
-subroutine u0_H_u_0(e_0,u_0,n,keys_tmp,Nint)
+
+subroutine get_double_excitation_phase(det1,det2,exc,phase,Nint)
   use bitmasks
   implicit none
-  BEGIN_DOC
-  ! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
-  !
-  ! n : number of determinants
-  !
-  END_DOC
-  integer, intent(in)            :: n,Nint
-  double precision, intent(out)  :: e_0
-  double precision, intent(in)   :: u_0(n)
-  integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
-  
-  double precision               :: H_jj(n)
-  double precision               :: v_0(n)
-  double precision               :: u_dot_u,u_dot_v,diag_H_mat_elem
-  integer :: i,j
-  do i = 1, n
-   H_jj(i) = diag_H_mat_elem(keys_tmp(1,1,i),Nint)
-  enddo
-  
-  call H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
-  e_0 = u_dot_v(v_0,u_0,n)/u_dot_u(u_0,n)
-end
-
-
-subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
-  use bitmasks
-  implicit none
-  BEGIN_DOC
-  ! Computes v_0 = H|u_0>
-  !
-  ! n : number of determinants
-  !
-  ! H_jj : array of <j|H|j>
-  END_DOC
-  integer, intent(in)            :: n,Nint
-  double precision, intent(out)  :: v_0(n)
-  double precision, intent(in)   :: u_0(n)
-  double precision, intent(in)   :: H_jj(n)
-  integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
-  integer, allocatable           :: idx(:)
-  double precision               :: hij
-  double precision, allocatable  :: vt(:)
-  integer                        :: i,j,k,l, jj,ii
-  integer                        :: i0, j0
-  
-  integer, allocatable           :: shortcut(:,:), sort_idx(:,:)
-  integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
-  integer(bit_kind)              :: sorted_i(Nint)
-  
-  integer                        :: sh, sh2, ni, exa, ext, org_i, org_j, endi
   
+  integer, intent(in)            :: Nint
+  integer(bit_kind), intent(in)  :: det1(Nint,2)
+  integer(bit_kind), intent(in)  :: det2(Nint,2)
+  integer, intent(in)           :: exc(0:2,2,2)
+  double precision, intent(out)  :: phase
+  integer                        :: tz
+  integer                        :: l, ispin, idx_hole, idx_particle, ishift
+  integer                        :: nperm
+  integer                        :: i,j,k,m,n
+  integer                        :: high, low
+  integer                        :: a,b,c,d
+  integer(bit_kind)              :: hole, particle, tmp
+  double precision, parameter    :: phase_dble(0:1) = (/ 1.d0, -1.d0 /)
 
   ASSERT (Nint > 0)
-  ASSERT (Nint == N_int)
-  ASSERT (n>0)
-  PROVIDE ref_bitmask_energy davidson_criterion
-
-  allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
-  v_0 = 0.d0
-
-  call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
-  call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
-  
-  !$OMP PARALLEL DEFAULT(NONE)                                       &
-      !$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i)&
-      !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version)
-  allocate(vt(n))
-  Vt = 0.d0
-  
-  !$OMP DO SCHEDULE(dynamic)
-  do sh=1,shortcut(0,1)
-    do sh2=sh,shortcut(0,1)
-      exa = 0
-      do ni=1,Nint
-        exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
-      end do
-      if(exa > 2) then
+  nperm = 0
+  do ispin = 1,2
+    select case (exc(0,1,ispin))
+      case(0)
         cycle
-      end if
-      
-      do i=shortcut(sh,1),shortcut(sh+1,1)-1
-        org_i = sort_idx(i,1)
-        if(sh==sh2) then
-          endi = i-1
-        else
-          endi = shortcut(sh2+1,1)-1
-        end if
-        do ni=1,Nint
-          sorted_i(ni) = sorted(ni,i,1)
-        enddo
-        
-        do j=shortcut(sh2,1),endi
-          org_j = sort_idx(j,1)
-          ext = exa
-          do ni=1,Nint
-            ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
-          end do
-          if(ext <= 4) then
-            call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
-            vt (org_i) = vt (org_i) + hij*u_0(org_j)
-            vt (org_j) = vt (org_j) + hij*u_0(org_i)
-          endif
-        enddo
-      enddo
-    enddo
-  enddo
-  !$OMP END DO NOWAIT
-  
-  !$OMP DO SCHEDULE(dynamic)
-  do sh=1,shortcut(0,2)
-    do i=shortcut(sh,2),shortcut(sh+1,2)-1
-      org_i = sort_idx(i,2)
-      do j=shortcut(sh,2),i-1
-        org_j = sort_idx(j,2)
-        ext = 0
-        do ni=1,Nint
-          ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
-        end do
-        if(ext == 4) then
-          call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
-          vt (org_i) = vt (org_i) + hij*u_0(org_j)
-          vt (org_j) = vt (org_j) + hij*u_0(org_i)
-        end if
-      end do
-    end do
-  enddo
-  !$OMP END DO NOWAIT
-  
-  !$OMP CRITICAL
-  do i=n,1,-1
-    v_0(i) = v_0(i) + vt(i)
-  enddo
-  !$OMP END CRITICAL
 
-  deallocate(vt)
-  !$OMP END PARALLEL
-  
-  do i=1,n
-    v_0(i) += H_jj(i) * u_0(i)
+      case(1)
+        low  = min(exc(1,1,ispin), exc(1,2,ispin))
+        high = max(exc(1,1,ispin), exc(1,2,ispin))
+
+        ASSERT (low > 0)
+        j = ishft(low-1,-bit_kind_shift)+1   ! Find integer in array(Nint)
+        n = iand(low-1,bit_kind_size-1)+1        ! mod(low,bit_kind_size)
+        ASSERT (high > 0)
+        k = ishft(high-1,-bit_kind_shift)+1
+        m = iand(high-1,bit_kind_size-1)+1
+
+        if (j==k) then
+          nperm = nperm + popcnt(iand(det1(j,ispin),                 &
+              iand( ibset(0_bit_kind,m-1)-1_bit_kind,                &
+              ibclr(-1_bit_kind,n)+1_bit_kind ) ))
+        else
+          nperm = nperm + popcnt(iand(det1(k,ispin),                 &
+              ibset(0_bit_kind,m-1)-1_bit_kind))
+          if (n < bit_kind_size) then
+              nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
+          endif
+          do i=j+1,k-1
+            nperm = nperm + popcnt(det1(i,ispin))
+          end do
+        endif
+
+      case (2)
+
+        do i=1,2
+          low  = min(exc(i,1,ispin), exc(i,2,ispin))
+          high = max(exc(i,1,ispin), exc(i,2,ispin))
+
+          ASSERT (low > 0)
+          j = ishft(low-1,-bit_kind_shift)+1   ! Find integer in array(Nint)
+          n = iand(low-1,bit_kind_size-1)+1        ! mod(low,bit_kind_size)
+          ASSERT (high > 0)
+          k = ishft(high-1,-bit_kind_shift)+1
+          m = iand(high-1,bit_kind_size-1)+1
+
+          if (j==k) then
+            nperm = nperm + popcnt(iand(det1(j,ispin),               &
+                iand( ibset(0_bit_kind,m-1)-1_bit_kind,              &
+                ibclr(-1_bit_kind,n)+1_bit_kind ) ))
+          else
+            nperm = nperm + popcnt(iand(det1(k,ispin),               &
+                ibset(0_bit_kind,m-1)-1_bit_kind))
+            if (n < bit_kind_size) then
+               nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
+            endif
+            do l=j+1,k-1
+              nperm = nperm + popcnt(det1(l,ispin))
+            end do
+          endif
+
+        enddo
+
+        a = min(exc(1,1,ispin), exc(1,2,ispin))
+        b = max(exc(1,1,ispin), exc(1,2,ispin))
+        c = min(exc(2,1,ispin), exc(2,2,ispin))
+        d = max(exc(2,1,ispin), exc(2,2,ispin))
+        if (c>a .and. c<b .and. d>b) then
+          nperm = nperm + 1
+        endif
+        exit
+    end select
+
   enddo
-  deallocate (shortcut, sort_idx, sorted, version)
+  phase = phase_dble(iand(nperm,1))
 end
 
 
-subroutine apply_excitation(det, exc, res, ok, Nint)
+
+subroutine get_phase(key1,key2,phase,Nint)
   use bitmasks
   implicit none
-  
-  integer, intent(in) :: Nint
-  integer, intent(in) :: exc(0:2,2,2)
-  integer(bit_kind),intent(in) :: det(Nint, 2)
-  integer(bit_kind),intent(out) :: res(Nint, 2)
-  logical, intent(out) :: ok
-  integer :: h1,p1,h2,p2,s1,s2,degree
-  integer :: ii, pos 
-  
-  
-  ok = .false.
-  degree = exc(0,1,1) + exc(0,1,2)
-  
-  if(.not. (degree > 0 .and. degree <= 2)) then
-    print *, degree
-    print *, "apply ex"
-    STOP
-  endif
-  
-  call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
-  res = det 
-  
-  ii = (h1-1)/bit_kind_size + 1 
-  pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1) ! mod 64
-  if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
-  res(ii, s1) = ibclr(res(ii, s1), pos)
-  
-  ii = (p1-1)/bit_kind_size + 1 
-  pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
-  if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
-  res(ii, s1) = ibset(res(ii, s1), pos)
-  
-  if(degree == 2) then
-    ii = (h2-1)/bit_kind_size + 1 
-    pos = mod(h2-1, 64)!iand(h2-1,bit_kind_size-1)
-    if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
-    res(ii, s2) = ibclr(res(ii, s2), pos)
-    
-    ii = (p2-1)/bit_kind_size + 1 
-    pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
-    if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
-    res(ii, s2) = ibset(res(ii, s2), pos)
-  endif
-
-  ok = .true.
-end subroutine
+  integer(bit_kind), intent(in)  :: key1(Nint,2), key2(Nint,2)
+  integer, intent(in)            :: Nint
+  double precision, intent(out)  :: phase
+  BEGIN_DOC
+! Returns the phase between key1 and key2
+  END_DOC
+  integer                        :: exc(0:2, 2, 2), degree
 
+  !DIR$ FORCEINLINE
+  call get_excitation(key1, key2, exc, degree, phase, Nint)
+end
 
diff --git a/src/Determinants/spindeterminants.irp.f b/src/Determinants/spindeterminants.irp.f
index 8d5726f5..2eec0dea 100644
--- a/src/Determinants/spindeterminants.irp.f
+++ b/src/Determinants/spindeterminants.irp.f
@@ -10,7 +10,7 @@ integer*8 function spin_det_search_key(det,Nint)
   use bitmasks
   implicit none
   BEGIN_DOC
-! Return an integer*8 corresponding to a determinant index for searching
+! Return an integer(8) corresponding to a determinant index for searching
   END_DOC
   integer, intent(in) :: Nint
   integer(bit_kind), intent(in) :: det(Nint)
@@ -64,9 +64,9 @@ BEGIN_TEMPLATE
 
  integer                        :: i,j,k
  integer, allocatable           :: iorder(:)
- integer*8, allocatable         :: bit_tmp(:)
- integer*8                      :: last_key
- integer*8, external            :: spin_det_search_key
+ integer(8), allocatable         :: bit_tmp(:)
+ integer(8)                      :: last_key
+ integer(8), external            :: spin_det_search_key
  logical,allocatable            :: duplicate(:)
 
  allocate ( iorder(N_det), bit_tmp(N_det), duplicate(N_det) )
@@ -149,8 +149,8 @@ integer function get_index_in_psi_det_alpha_unique(key,Nint)
   integer(bit_kind), intent(in)  :: key(Nint)
 
   integer                        :: i, ibegin, iend, istep, l
-  integer*8                      :: det_ref, det_search
-  integer*8, external            :: spin_det_search_key
+  integer(8)                      :: det_ref, det_search
+  integer(8), external            :: spin_det_search_key
   logical                        :: in_wavefunction
 
   in_wavefunction = .False.
@@ -231,8 +231,8 @@ integer function get_index_in_psi_det_beta_unique(key,Nint)
   integer(bit_kind), intent(in)  :: key(Nint)
 
   integer                        :: i, ibegin, iend, istep, l
-  integer*8                      :: det_ref, det_search
-  integer*8, external            :: spin_det_search_key
+  integer(8)                      :: det_ref, det_search
+  integer(8), external            :: spin_det_search_key
   logical                        :: in_wavefunction
 
   in_wavefunction = .False.
@@ -305,10 +305,10 @@ end
 subroutine write_spindeterminants
   use bitmasks
   implicit none
-  integer*8, allocatable         :: tmpdet(:,:)
+  integer(8), allocatable         :: tmpdet(:,:)
   integer                        :: N_int2
   integer                        :: i,j,k
-  integer*8                      :: det_8(100)
+  integer(8)                      :: det_8(100)
   integer(bit_kind)              :: det_bk((100*8)/bit_kind)
   equivalence (det_8, det_bk)
 
diff --git a/src/Determinants/tree_dependency.png b/src/Determinants/tree_dependency.png
index f9eb10c3..9184383e 100644
Binary files a/src/Determinants/tree_dependency.png and b/src/Determinants/tree_dependency.png differ
diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst
index 90e717bc..6b494339 100644
--- a/src/Ezfio_files/README.rst
+++ b/src/Ezfio_files/README.rst
@@ -181,6 +181,10 @@ Documentation
   variable if it is set, or as the 1st argument of the command line.
 
 
+`ezfio_work_dir <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L34>`_
+  EZFIO/work/
+
+
 `getunitandopen <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/get_unit_and_open.irp.f#L1>`_
   :f:
   file name
@@ -195,6 +199,10 @@ Documentation
   .br
 
 
+output_all_singles
+  Output file for All_singles
+
+
 output_ao_basis
   Output file for AO_Basis
 
@@ -203,12 +211,8 @@ output_bitmask
   Output file for Bitmask
 
 
-output_cisd
-  Output file for CISD
-
-
-output_cisd_selected
-  Output file for CISD_selected
+output_cas_sd
+  Output file for CAS_SD
 
 
 `output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
@@ -227,18 +231,22 @@ output_ezfio_files
   Output file for Ezfio_files
 
 
-output_fcidump
-  Output file for FCIdump
-
-
 output_full_ci
   Output file for Full_CI
 
 
+output_generators_cas
+  Output file for Generators_CAS
+
+
 output_generators_full
   Output file for Generators_full
 
 
+output_generators_restart
+  Output file for Generators_restart
+
+
 output_hartree_fock
   Output file for Hartree_Fock
 
@@ -259,8 +267,12 @@ output_moguess
   Output file for MOGuess
 
 
-output_mp2
-  Output file for MP2
+output_mrcc_cassd
+  Output file for MRCC_CASSD
+
+
+output_mrcc_utils
+  Output file for MRCC_Utils
 
 
 output_nuclei
@@ -279,12 +291,20 @@ output_pseudo
   Output file for Pseudo
 
 
+output_psiref_cas
+  Output file for Psiref_CAS
+
+
+output_psiref_utils
+  Output file for Psiref_Utils
+
+
 output_selectors_full
   Output file for Selectors_full
 
 
-output_singlerefmethod
-  Output file for SingleRefMethod
+output_selectors_no_sorted
+  Output file for Selectors_no_sorted
 
 
 output_utils
diff --git a/src/Ezfio_files/ezfio.irp.f b/src/Ezfio_files/ezfio.irp.f
index 9432020f..6d2beb0b 100644
--- a/src/Ezfio_files/ezfio.irp.f
+++ b/src/Ezfio_files/ezfio.irp.f
@@ -31,3 +31,12 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ]
 
 END_PROVIDER
 
+BEGIN_PROVIDER [ character*(128), ezfio_work_dir ]
+ implicit none
+ BEGIN_DOC
+ ! EZFIO/work/
+ END_DOC
+ call ezfio_set_work_empty(.False.)
+ ezfio_work_dir = trim(ezfio_filename)//'/work/'
+END_PROVIDER
+
diff --git a/src/Integrals_Bielec/.gitignore b/src/Integrals_Bielec/.gitignore
index 1d52a821..aaf8a3d5 100644
--- a/src/Integrals_Bielec/.gitignore
+++ b/src/Integrals_Bielec/.gitignore
@@ -17,4 +17,6 @@ ZMQ
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities
-tags
\ No newline at end of file
+qp_ao_ints
+tags
+test_integrals
\ No newline at end of file
diff --git a/src/Integrals_Bielec/README.rst b/src/Integrals_Bielec/README.rst
index a22d791d..98fbbb92 100644
--- a/src/Integrals_Bielec/README.rst
+++ b/src/Integrals_Bielec/README.rst
@@ -9,6 +9,12 @@ Here, all bi-electronic integrals (:math:`1/r_{12}`) are computed. As they have
 MO integral, use ``get_mo_bielec_integral(i,j,k,l,mo_integrals_map)`` or
 ``mo_bielec_integral(i,j,k,l)``.
 
+The conventions are:
+
+* For AO integrals : (ik|jl) = (11|22)
+* For MO integrals : <ij|kl> = <12|12>
+
+
 
 Needed Modules
 ==============
@@ -48,28 +54,36 @@ Documentation
   i(r1) j(r1) 1/r12 k(r2) l(r2)
 
 
-`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L442>`_
+`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L412>`_
   Needed to compute Schwartz inequalities
 
 
-`ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L107>`_
+`ao_bielec_integral_schwartz_accel <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L106>`_
   integral of the AO basis <ik|jl> or (ij|kl)
   i(r1) j(r1) 1/r12 k(r2) l(r2)
 
 
-`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L330>`_
+`ao_bielec_integrals_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L328>`_
   Map of Atomic integrals
   i(r1) j(r2) 1/r12 k(r1) l(r2)
 
 
-`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L57>`_
+`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L181>`_
   Collects results from the AO integral calculation
 
 
-`ao_bielec_integrals_in_map_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L1>`_
+`ao_bielec_integrals_in_map_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L72>`_
   Computes a buffer of integrals
 
 
+`ao_bielec_integrals_in_map_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L11>`_
+  Computes a buffer of integrals. i is the ID of the current thread.
+
+
+`ao_bielec_integrals_in_map_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L1>`_
+  Computes a buffer of integrals. i is the ID of the current thread.
+
+
 `ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
   AO integrals
 
@@ -78,7 +92,7 @@ Documentation
   If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
 
 
-`ao_l4 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L279>`_
+`ao_l4 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L278>`_
   Computes the product of l values of i,j,k,and l
 
 
@@ -98,15 +112,15 @@ Documentation
   Frees the memory of the AO map
 
 
-`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L508>`_
+`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L490>`_
   Frees the memory of the MO map
 
 
-`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L290>`_
+`compute_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L289>`_
   Compute AO 1/r12 integrals for all i and fixed j,k,l
 
 
-`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1202>`_
+`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1172>`_
   Parallel client for AO integrals
 
 
@@ -122,15 +136,15 @@ Documentation
   Compute integrals on the fly
 
 
-`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L3>`_
+`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L3>`_
   Save to disk the $ao integrals
 
 
-`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L137>`_
+`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L137>`_
   Save to disk the $ao integrals
 
 
-`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L605>`_
+`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L575>`_
   ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
   primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
   primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
@@ -152,7 +166,7 @@ Documentation
   t_w(i,2,k) = t(i)
 
 
-`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L467>`_
+`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L437>`_
   Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
 
 
@@ -174,126 +188,126 @@ Documentation
   Returns the number of elements in the AO map
 
 
-`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L280>`_
+`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L279>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L298>`_
+`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L297>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L333>`_
+`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L332>`_
   Returns multiple integrals <ij|kl> in the MO basis, all
   i for j,k,l fixed.
 
 
-`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L364>`_
+`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L363>`_
   Returns multiple integrals <ij|kl> in the MO basis, all
   i(1)j(2) 1/r12 k(1)l(2)
   i, j for k,l fixed.
 
 
-`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L418>`_
+`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L417>`_
   Return the number of elements in the MO map
 
 
-`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L819>`_
+`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L789>`_
   subroutine that returns the explicit polynom in term of the "t"
   variable of the following polynomw :
   I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
 
 
-`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L738>`_
+`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L708>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L882>`_
+`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L852>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1002>`_
+`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L972>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1056>`_
+`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1026>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L916>`_
+`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L886>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L774>`_
+`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L744>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1118>`_
+`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1088>`_
   recursive function involved in the bielectronic integral
 
 
-`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L250>`_
+`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L249>`_
   Create new entry into AO map
 
 
-`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L264>`_
+`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L263>`_
   Create new entry into MO map, or accumulate in an existing entry
 
 
-`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L662>`_
+`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L632>`_
   calculate the integral of the polynom ::
   I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
   between ( 0 ; 1)
 
 
-`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L89>`_
+`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L89>`_
   Read from disk the $ao integrals
 
 
-`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L223>`_
+`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L223>`_
   Read from disk the $ao integrals
 
 
-`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L321>`_
+`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L320>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L464>`_
+`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L446>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L466>`_
+`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L448>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L326>`_
+`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L314>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L465>`_
+`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L447>`_
   mo_bielec_integral_jj(i,j) = J_ij
   mo_bielec_integral_jj_exchange(i,j) = K_ij
   mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L325>`_
+`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L313>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L324>`_
+`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L312>`_
   mo_bielec_integral_jj_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
   mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
 
 
-`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L491>`_
+`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L473>`_
   Needed to compute Schwartz inequalities
 
 
@@ -305,7 +319,7 @@ Documentation
   Computes an unique index for i,j,k,l integrals
 
 
-`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L237>`_
+`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L236>`_
   MO integrals
 
 
@@ -317,12 +331,28 @@ Documentation
   Aligned n_pt_max_integrals
 
 
-`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L805>`_
+`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L775>`_
   Returns the upper boundary of the degree of the polynomial involved in the
   bielctronic integral :
   Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
 
 
+`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L502>`_
+  Undocumented
+
+
+`pull_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L125>`_
+  How the collector pulls the computed integrals
+
+
+`push_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L21>`_
+  Push integrals in the push socket
+
+
+`qp_ao_ints <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/qp_ao_ints.irp.f#L1>`_
+  Increments a running calculation to compute AO integrals
+
+
 `read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/read_write.irp.f#L1>`_
   One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
 
diff --git a/src/Integrals_Bielec/ao_bi_integrals.irp.f b/src/Integrals_Bielec/ao_bi_integrals.irp.f
index 2c46d42d..9eadbf35 100644
--- a/src/Integrals_Bielec/ao_bi_integrals.irp.f
+++ b/src/Integrals_Bielec/ao_bi_integrals.irp.f
@@ -368,10 +368,12 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
 
   call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
 
-  do l=1,ao_num
+  do l=ao_num,1,-1
     write(task,*) "triangle ", l
     call add_task_to_taskserver(zmq_to_qp_run_socket,task)
   enddo
+  
+  call zmq_set_running(zmq_to_qp_run_socket)
 
   PROVIDE nproc
   !$OMP PARALLEL DEFAULT(private) num_threads(nproc+1)
@@ -1209,7 +1211,7 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
         cycle
       endif
       !DIR$ FORCEINLINE
-      integral = ao_bielec_integral(i,k,j,l)
+      integral = ao_bielec_integral(i,k,j,l)  ! i,k : r1    j,l : r2
       if (abs(integral) < thr) then
         cycle
       endif
diff --git a/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f b/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f
index ae8248a6..ce4518cf 100644
--- a/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f
+++ b/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f
@@ -34,25 +34,25 @@ subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value,
   
   rc = f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)
   if (rc /= 4) then
-    print *, irp_here,  'f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)'
+    print *, irp_here,  ': f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)'
     stop 'error'
   endif
   
   rc = f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)
   if (rc /= key_kind*n_integrals) then
-    print *, irp_here,  'f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)'
+    print *, irp_here,  ': f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)'
     stop 'error'
   endif
   
   rc = f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, ZMQ_SNDMORE)
   if (rc /= integral_kind*n_integrals) then
-    print *, irp_here,  'f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, 0)'
+    print *, irp_here,  ': f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, 0)'
     stop 'error'
   endif
   
   rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
   if (rc /= 4) then
-    print *, irp_here,  'f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
+    print *, irp_here,  ': f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
     stop 'error'
   endif
 
@@ -60,7 +60,7 @@ subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value,
 !  integer :: idummy
 !  rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
 !  if (rc /= 4) then
-!    print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
+!    print *, irp_here, ': f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
 !    stop 'error'
 !  endif
 end
@@ -93,6 +93,8 @@ subroutine ao_bielec_integrals_in_map_slave(thread,iproc)
   integer(ZMQ_PTR), external     :: new_zmq_push_socket
   integer(ZMQ_PTR)               :: zmq_socket_push
 
+  character*(64)                 :: state
+
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
   zmq_socket_push      = new_zmq_push_socket(thread)
 
@@ -109,71 +111,15 @@ subroutine ao_bielec_integrals_in_map_slave(thread,iproc)
     call push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id)
   enddo
 
-  deallocate( buffer_i, buffer_value )
 
   call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
+  deallocate( buffer_i, buffer_value )
   call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
   call end_zmq_push_socket(zmq_socket_push,thread)
 
 end
 
 
-subroutine pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value, task_id)
-  use f77_zmq
-  use map_module
-  implicit none
-  BEGIN_DOC
-  ! How the collector pulls the computed integrals
-  END_DOC
-  integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
-  integer, intent(out)           :: n_integrals
-  integer(key_kind), intent(out) :: buffer_i(*)
-  real(integral_kind), intent(out) :: buffer_value(*)
-  integer, intent(out)           :: task_id
-  integer                        :: rc
-  
-  rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)
-  if (rc == -1) then
-    n_integrals = 0
-    return
-  endif
-  if (rc /= 4) then
-    print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)'
-    stop 'error'
-  endif
-  
-  if (n_integrals >= 0) then
-    
-    rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)
-    if (rc /= key_kind*n_integrals) then
-      print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)'
-      stop 'error'
-    endif
-    
-    rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)
-    if (rc /= integral_kind*n_integrals) then
-      print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)'
-      stop 'error'
-    endif
-    
-    rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
-    if (rc /= 4) then
-      print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)'
-      stop 'error'
-    endif
-    
-  endif
-
-! Activate if zmq_socket_pull is a REP
-!  rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
-!  if (rc /= 4) then
-!    print *,  irp_here, ' f77_zmq_send (zmq_socket_pull,...'
-!    stop 'error'
-!  endif
-
-end
-
-
 subroutine ao_bielec_integrals_in_map_collector
   use map_module
   use f77_zmq
@@ -195,19 +141,59 @@ subroutine ao_bielec_integrals_in_map_collector
   integer(ZMQ_PTR)               :: zmq_socket_pull
   
   integer*8                      :: control, accu
-  integer                        :: task_id, more
+  integer                        :: task_id, more, sze
 
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
   zmq_socket_pull = new_zmq_pull_socket()
 
-  allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) )
+  sze = ao_num*ao_num
+  allocate ( buffer_i(sze), buffer_value(sze) )
 
   accu = 0_8
   more = 1
   do while (more == 1)
     
-    call pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value, task_id)
+    rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)
+    if (rc == -1) then
+      n_integrals = 0
+      return
+    endif
+    if (rc /= 4) then
+      print *, irp_here,  ': f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)'
+      stop 'error'
+    endif
+    
     if (n_integrals >= 0) then
+      
+      if (n_integrals > sze) then
+        deallocate (buffer_value, buffer_i)
+        sze = n_integrals
+        allocate (buffer_value(sze), buffer_i(sze))
+      endif
+
+      rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)
+      if (rc /= key_kind*n_integrals) then
+        print *,  rc, key_kind, n_integrals
+        print *, irp_here,  ': f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)'
+        stop 'error'
+      endif
+      
+      rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)
+      if (rc /= integral_kind*n_integrals) then
+        print *, irp_here,  ': f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)'
+        stop 'error'
+      endif
+
+      rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
+
+! Activate if zmq_socket_pull is a REP
+!      rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
+!      if (rc /= 4) then
+!        print *,  irp_here, ' : f77_zmq_send (zmq_socket_pull,...'
+!        stop 'error'
+!      endif
+
+      
       call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
       accu += n_integrals
       if (task_id /= 0) then
diff --git a/src/Integrals_Bielec/map_integrals.irp.f b/src/Integrals_Bielec/map_integrals.irp.f
index fdcf4038..afc573aa 100644
--- a/src/Integrals_Bielec/map_integrals.irp.f
+++ b/src/Integrals_Bielec/map_integrals.irp.f
@@ -109,6 +109,42 @@ subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
 
 end
 
+ BEGIN_PROVIDER [ integer, ao_integrals_cache_min ]
+&BEGIN_PROVIDER [ integer, ao_integrals_cache_max ]
+ implicit none
+ BEGIN_DOC
+ ! Min and max values of the AOs for which the integrals are in the cache
+ END_DOC
+ ao_integrals_cache_min = max(1,ao_num - 63)
+ ao_integrals_cache_max = ao_num
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, ao_integrals_cache, (ao_integrals_cache_min:ao_integrals_cache_max,ao_integrals_cache_min:ao_integrals_cache_max,ao_integrals_cache_min:ao_integrals_cache_max,ao_integrals_cache_min:ao_integrals_cache_max) ]
+ implicit none
+ BEGIN_DOC
+ ! Cache of AO integrals for fast access
+ END_DOC
+ PROVIDE ao_bielec_integrals_in_map
+ integer                        :: i,j,k,l
+ integer(key_kind)              :: idx
+ !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx)
+ do l=ao_integrals_cache_min,ao_integrals_cache_max
+   do k=ao_integrals_cache_min,ao_integrals_cache_max
+     do j=ao_integrals_cache_min,ao_integrals_cache_max
+       do i=ao_integrals_cache_min,ao_integrals_cache_max
+         !DIR$ FORCEINLINE
+         call bielec_integrals_index(i,j,k,l,idx)
+         !DIR$ FORCEINLINE
+         call map_get(ao_integrals_map,idx,ao_integrals_cache(i,j,k,l))
+       enddo
+     enddo
+   enddo
+ enddo
+ !$OMP END PARALLEL DO
+
+END_PROVIDER
+
 
 double precision function get_ao_bielec_integral(i,j,k,l,map)
   use map_module
@@ -127,8 +163,20 @@ double precision function get_ao_bielec_integral(i,j,k,l,map)
   else if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < ao_integrals_threshold) then
     tmp = 0.d0
   else
-    call bielec_integrals_index(i,j,k,l,idx)
-    call map_get(map,idx,tmp)
+    if ( (i >= ao_integrals_cache_min) .and. &
+        (j >= ao_integrals_cache_min) .and. &
+        (k >= ao_integrals_cache_min) .and. &
+        (l >= ao_integrals_cache_min) .and. &
+        (i <= ao_integrals_cache_max) .and. &
+        (j <= ao_integrals_cache_max) .and. &
+        (k <= ao_integrals_cache_max) .and. &
+        (l <= ao_integrals_cache_max) ) then
+        tmp = ao_integrals_cache(i,j,k,l)
+    else
+      !DIR$ FORCEINLINE
+      call bielec_integrals_index(i,j,k,l,idx)
+      call map_get(map,idx,tmp)
+    endif
   endif
   get_ao_bielec_integral = tmp
 end
@@ -155,16 +203,9 @@ subroutine get_ao_bielec_integrals(j,k,l,sze,out_val)
     return
   endif
   
+  double precision :: get_ao_bielec_integral
   do i=1,sze
-    if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh ) then
-      out_val(i) = 0.d0
-    else if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh) then
-      out_val(i)=0.d0
-    else
-      !DIR$ FORCEINLINE
-      call bielec_integrals_index(i,j,k,l,hash)
-      call map_get(ao_integrals_map, hash, out_val(i))
-    endif
+    out_val(i) = get_ao_bielec_integral(i,j,k,l,ao_integrals_map)
   enddo
   
 end
@@ -276,6 +317,43 @@ subroutine insert_into_mo_integrals_map(n_integrals,                 &
   call map_update(mo_integrals_map, buffer_i, buffer_values, n_integrals, thr)
 end
 
+ BEGIN_PROVIDER [ integer, mo_integrals_cache_min ]
+&BEGIN_PROVIDER [ integer, mo_integrals_cache_max ]
+ implicit none
+ BEGIN_DOC
+ ! Min and max values of the MOs for which the integrals are in the cache
+ END_DOC
+ mo_integrals_cache_min = max(1,elec_alpha_num - 31)
+ mo_integrals_cache_max = min(mo_tot_num,elec_alpha_num + 32)
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, mo_integrals_cache, (mo_integrals_cache_min:mo_integrals_cache_max,mo_integrals_cache_min:mo_integrals_cache_max,mo_integrals_cache_min:mo_integrals_cache_max,mo_integrals_cache_min:mo_integrals_cache_max) ]
+ implicit none
+ BEGIN_DOC
+ ! Cache of MO integrals for fast access
+ END_DOC
+ PROVIDE mo_bielec_integrals_in_map
+ integer                        :: i,j,k,l
+ integer(key_kind)              :: idx
+ FREE ao_integrals_cache
+ !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx)
+ do l=mo_integrals_cache_min,mo_integrals_cache_max
+   do k=mo_integrals_cache_min,mo_integrals_cache_max
+     do j=mo_integrals_cache_min,mo_integrals_cache_max
+       do i=mo_integrals_cache_min,mo_integrals_cache_max
+         !DIR$ FORCEINLINE
+         call bielec_integrals_index(i,j,k,l,idx)
+         !DIR$ FORCEINLINE
+         call map_get(mo_integrals_map,idx,mo_integrals_cache(i,j,k,l))
+       enddo
+     enddo
+   enddo
+ enddo
+ !$OMP END PARALLEL DO
+
+END_PROVIDER
+
 double precision function get_mo_bielec_integral(i,j,k,l,map)
   use map_module
   implicit none
@@ -286,12 +364,23 @@ double precision function get_mo_bielec_integral(i,j,k,l,map)
   integer(key_kind)              :: idx
   type(map_type), intent(inout)  :: map
   real(integral_kind)            :: tmp
-  PROVIDE mo_bielec_integrals_in_map
-  !DIR$ FORCEINLINE
-  call bielec_integrals_index(i,j,k,l,idx)
-  !DIR$ FORCEINLINE
-  call map_get(map,idx,tmp)
-  get_mo_bielec_integral = dble(tmp)
+  PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
+  if ( (i >= mo_integrals_cache_min) .and. &
+       (j >= mo_integrals_cache_min) .and. &
+       (k >= mo_integrals_cache_min) .and. &
+       (l >= mo_integrals_cache_min) .and. &
+       (i <= mo_integrals_cache_max) .and. &
+       (j <= mo_integrals_cache_max) .and. &
+       (k <= mo_integrals_cache_max) .and. &
+       (l <= mo_integrals_cache_max) ) then
+       get_mo_bielec_integral = mo_integrals_cache(i,j,k,l)
+  else
+    !DIR$ FORCEINLINE
+    call bielec_integrals_index(i,j,k,l,idx)
+    !DIR$ FORCEINLINE
+    call map_get(map,idx,tmp)
+    get_mo_bielec_integral = dble(tmp)
+  endif
 end
 
 double precision function get_mo_bielec_integral_schwartz(i,j,k,l,map)
@@ -304,16 +393,14 @@ double precision function get_mo_bielec_integral_schwartz(i,j,k,l,map)
   integer(key_kind)              :: idx
   type(map_type), intent(inout)  :: map
   real(integral_kind)            :: tmp
-  PROVIDE mo_bielec_integrals_in_map
+  PROVIDE mo_bielec_integrals_in_map  mo_integrals_cache
   if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) > mo_integrals_threshold) then
+    double precision, external :: get_mo_bielec_integral
     !DIR$ FORCEINLINE
-    call bielec_integrals_index(i,j,k,l,idx)
-    !DIR$ FORCEINLINE
-    call map_get(map,idx,tmp)
+    get_mo_bielec_integral_schwartz = get_mo_bielec_integral(i,j,k,l,map)
   else
     tmp = 0.d0
   endif
-  get_mo_bielec_integral_schwartz = dble(tmp)
 end
 
 
@@ -324,7 +411,8 @@ double precision function mo_bielec_integral(i,j,k,l)
   END_DOC
   integer, intent(in)            :: i,j,k,l
   double precision               :: get_mo_bielec_integral
-  PROVIDE mo_bielec_integrals_in_map
+  PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
+  !DIR$ FORCEINLINE
   mo_bielec_integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
   return
 end
diff --git a/src/Integrals_Bielec/qp_ao_ints.irp.f b/src/Integrals_Bielec/qp_ao_ints.irp.f
index c60b4e5d..93f62a7d 100644
--- a/src/Integrals_Bielec/qp_ao_ints.irp.f
+++ b/src/Integrals_Bielec/qp_ao_ints.irp.f
@@ -17,10 +17,15 @@ program qp_ao_ints
   double precision :: integral, ao_bielec_integral
   integral = ao_bielec_integral(1,1,1,1)
 
-  !$OMP PARALLEL DEFAULT(PRIVATE) PRIVATE(i)
-  i = omp_get_thread_num()
-  call ao_bielec_integrals_in_map_slave_tcp(i)
-  !$OMP END PARALLEL
+  character*(64) :: state
+  call wait_for_state(zmq_state,state)
+  do while (state /= 'Stopped')
+    !$OMP PARALLEL DEFAULT(PRIVATE) PRIVATE(i)
+    i = omp_get_thread_num()
+    call ao_bielec_integrals_in_map_slave_tcp(i)
+    !$OMP END PARALLEL
+    call wait_for_state(zmq_state,state)
+  enddo
 
   print *,  'Done'
 end
diff --git a/src/Integrals_Bielec/tree_dependency.png b/src/Integrals_Bielec/tree_dependency.png
index 4161fd0a..92944e89 100644
Binary files a/src/Integrals_Bielec/tree_dependency.png and b/src/Integrals_Bielec/tree_dependency.png differ
diff --git a/src/Integrals_Monoelec/.gitignore b/src/Integrals_Monoelec/.gitignore
index e8bd9b05..577068de 100644
--- a/src/Integrals_Monoelec/.gitignore
+++ b/src/Integrals_Monoelec/.gitignore
@@ -12,7 +12,9 @@ Makefile.depend
 Nuclei
 Pseudo
 Utils
+check_orthonormality
 ezfio_interface.irp.f
 irpf90.make
 irpf90_entities
+save_ortho_mos
 tags
\ No newline at end of file
diff --git a/src/Integrals_Monoelec/EZFIO.cfg b/src/Integrals_Monoelec/EZFIO.cfg
new file mode 100644
index 00000000..04e49ec1
--- /dev/null
+++ b/src/Integrals_Monoelec/EZFIO.cfg
@@ -0,0 +1,12 @@
+[disk_access_mo_one_integrals]
+type: Disk_access
+doc: Read/Write MO one-electron integrals from/to disk [ Write | Read | None ] 
+interface: ezfio,provider,ocaml
+default: None
+
+[disk_access_ao_one_integrals]
+type: Disk_access
+doc: Read/Write AO one-electron integrals from/to disk [ Write | Read | None ] 
+interface: ezfio,provider,ocaml
+default: None
+
diff --git a/src/Integrals_Monoelec/README.rst b/src/Integrals_Monoelec/README.rst
index 1d2d158b..d92cea0a 100644
--- a/src/Integrals_Monoelec/README.rst
+++ b/src/Integrals_Monoelec/README.rst
@@ -102,20 +102,20 @@ Documentation
   interaction nuclear electron
 
 
-`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L72>`_
+`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L85>`_
   ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
   where Rk is the geometry of the kth atom
 
 
 `ao_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L1>`_
-  Pseudo-potential
+  Pseudo-potential integrals
 
 
-`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L13>`_
+`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L32>`_
   Local pseudo-potential
 
 
-`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L120>`_
+`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L130>`_
   Local pseudo-potential
 
 
@@ -141,44 +141,34 @@ Documentation
   Undocumented
 
 
+`disk_access_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ezfio_interface.irp.f#L25>`_
+  Read/Write AO one-electron integrals from/to disk [ Write | Read | None ]
+
+
+`disk_access_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ezfio_interface.irp.f#L6>`_
+  Read/Write MO one-electron integrals from/to disk [ Write | Read | None ]
+
+
 `do_print <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L11>`_
   Undocumented
 
 
-`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L218>`_
+`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L230>`_
   Undocumented
 
 
-`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L346>`_
+`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L358>`_
   Undocumented
 
 
-`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L417>`_
+`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L429>`_
   Undocumented
 
 
-`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L488>`_
+`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L500>`_
   Undocumented
 
 
-`mo_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L69>`_
-  array of the integrals of MO_i * d/dx  MO_j
-  array of the integrals of MO_i * d/dy  MO_j
-  array of the integrals of MO_i * d/dz  MO_j
-
-
-`mo_deriv_1_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L70>`_
-  array of the integrals of MO_i * d/dx  MO_j
-  array of the integrals of MO_i * d/dy  MO_j
-  array of the integrals of MO_i * d/dz  MO_j
-
-
-`mo_deriv_1_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L71>`_
-  array of the integrals of MO_i * d/dx  MO_j
-  array of the integrals of MO_i * d/dy  MO_j
-  array of the integrals of MO_i * d/dz  MO_j
-
-
 `mo_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L1>`_
   array of the integrals of MO_i * x MO_j
   array of the integrals of MO_i * y MO_j
@@ -198,12 +188,12 @@ Documentation
 
 
 `mo_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_mo_ints.irp.f#L1>`_
-  Undocumented
+  Kinetic energy integrals in the MO basis
 
 
 `mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/mo_mono_ints.irp.f#L1>`_
-  array of the mono electronic hamiltonian on the MOs basis
-  : sum of the kinetic and nuclear electronic potential
+  array of the mono electronic hamiltonian on the MOs basis :
+  sum of the kinetic and nuclear electronic potential
 
 
 `mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L1>`_
@@ -219,25 +209,25 @@ Documentation
   interaction nuclear electron on the MO basis
 
 
-`mo_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L36>`_
+`mo_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L32>`_
   array of the integrals of MO_i * x^2 MO_j
   array of the integrals of MO_i * y^2 MO_j
   array of the integrals of MO_i * z^2 MO_j
 
 
-`mo_spread_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L37>`_
+`mo_spread_y <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L33>`_
   array of the integrals of MO_i * x^2 MO_j
   array of the integrals of MO_i * y^2 MO_j
   array of the integrals of MO_i * z^2 MO_j
 
 
-`mo_spread_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L38>`_
+`mo_spread_z <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L34>`_
   array of the integrals of MO_i * x^2 MO_j
   array of the integrals of MO_i * y^2 MO_j
   array of the integrals of MO_i * z^2 MO_j
 
 
-`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L139>`_
+`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L150>`_
   Undocumented
 
 
@@ -269,26 +259,74 @@ Documentation
   Undocumented
 
 
+`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L231>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L249>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L230>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L248>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L229>`_
+  Transposed arrays for pseudopotentials
+
+
+`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L247>`_
+  Transposed arrays for pseudopotentials
+
+
+`read_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L1>`_
+  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+
+
+`read_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L2>`_
+  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+
+
+`read_one_e_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L67>`_
+  Read the 1-electron integrals into in A(m,n) from file 'filename'
+
+
 `save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/save_ortho_mos.irp.f#L1>`_
   Undocumented
 
 
-`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L469>`_
+`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L481>`_
   Undocumented
 
 
-`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L533>`_
+`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L545>`_
   Undocumented
 
 
-`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L517>`_
+`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L529>`_
   Undocumented
 
 
-`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L546>`_
+`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L558>`_
   Undocumented
 
 
-`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L562>`_
+`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L574>`_
   Undocumented
 
+
+`write_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L3>`_
+  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+
+
+`write_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L4>`_
+  One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+
+
+`write_one_e_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L49>`_
+  Write the 1-electron integrals stored in A(m,n) into file 'filename'
+
diff --git a/src/Integrals_Monoelec/kin_ao_ints.irp.f b/src/Integrals_Monoelec/kin_ao_ints.irp.f
index 10b065b4..6cb2aa49 100644
--- a/src/Integrals_Monoelec/kin_ao_ints.irp.f
+++ b/src/Integrals_Monoelec/kin_ao_ints.irp.f
@@ -123,26 +123,36 @@
 END_PROVIDER
 
 BEGIN_PROVIDER [double precision, ao_kinetic_integral, (ao_num_align,ao_num)]
- implicit none
- BEGIN_DOC
- ! array of the priminitve basis kinetic integrals
- !  \langle \chi_i |\hat{T}| \chi_j \rangle
- END_DOC
- integer :: i,j,k,l
-
- !$OMP PARALLEL DO DEFAULT(NONE) &
- !$OMP  PRIVATE(i,j) &
- !$OMP  SHARED(ao_num, ao_num_align, ao_kinetic_integral,ao_deriv2_x,ao_deriv2_y,ao_deriv2_z)
- do j = 1, ao_num
-  !DEC$ VECTOR ALWAYS
-  !DEC$ VECTOR ALIGNED
-  do i = 1, ao_num
-   ao_kinetic_integral(i,j) = -0.5d0 * (ao_deriv2_x(i,j) + ao_deriv2_y(i,j) + ao_deriv2_z(i,j) )
-  enddo
-  do i = ao_num +1,ao_num_align
-    ao_kinetic_integral(i,j) = 0.d0
-  enddo
- enddo
- !$OMP END PARALLEL DO
+  implicit none
+  BEGIN_DOC
+  ! array of the priminitve basis kinetic integrals
+  !  \langle \chi_i |\hat{T}| \chi_j \rangle
+  END_DOC
+  integer                        :: i,j,k,l
+  
+  if (read_ao_one_integrals) then
+     call ezfio_get_ao_basis_integral_kinetic(ao_kinetic_integral(1:ao_num, 1:ao_num))
+ call ezfio_set_ao_basis_integral_kinetic(ao_kinetic_integral(1:ao_num, 1:ao_num))
+    print *,  'AO kinetic integrals read from disk'
+  else
+    !$OMP PARALLEL DO DEFAULT(NONE) &
+    !$OMP  PRIVATE(i,j) &
+    !$OMP  SHARED(ao_num, ao_num_align, ao_kinetic_integral,ao_deriv2_x,ao_deriv2_y,ao_deriv2_z)
+    do j = 1, ao_num
+      !DEC$ VECTOR ALWAYS
+      !DEC$ VECTOR ALIGNED
+      do i = 1, ao_num
+      ao_kinetic_integral(i,j) = -0.5d0 * (ao_deriv2_x(i,j) + ao_deriv2_y(i,j) + ao_deriv2_z(i,j) )
+      enddo
+      do i = ao_num +1,ao_num_align
+        ao_kinetic_integral(i,j) = 0.d0
+      enddo
+    enddo
+    !$OMP END PARALLEL DO
+  endif
+  if (write_ao_one_integrals) then
+    call ezfio_set_ao_basis_integral_kinetic(ao_kinetic_integral(1:ao_num, 1:ao_num))
+    print *,  'AO kinetic integrals written to disk'
+  endif
 END_PROVIDER
 
diff --git a/src/Integrals_Monoelec/kin_mo_ints.irp.f b/src/Integrals_Monoelec/kin_mo_ints.irp.f
index 2bcbd5df..2301c23d 100644
--- a/src/Integrals_Monoelec/kin_mo_ints.irp.f
+++ b/src/Integrals_Monoelec/kin_mo_ints.irp.f
@@ -1,25 +1,26 @@
- BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num_align,mo_tot_num)]
- implicit none
- integer :: i1,j1,i,j
- double precision :: c_i1
+BEGIN_PROVIDER [double precision, mo_kinetic_integral, (mo_tot_num_align,mo_tot_num)]
+  implicit none
+  BEGIN_DOC
+  !  Kinetic energy integrals in the MO basis
+  END_DOC
+
+  if (read_mo_one_integrals) then
+    call read_one_e_integrals('mo_kinetic_integral', mo_kinetic_integral,&
+        size(mo_kinetic_integral,1), size(mo_kinetic_integral,2))
+    print *,  'MO kinetic integrals read from disk'
+  else
+    call ao_to_mo(                                                   &
+        ao_kinetic_integral,                                         &
+        size(ao_kinetic_integral,1),                                 &
+        mo_kinetic_integral,                                         &
+        size(mo_kinetic_integral,1)                                  &
+        )
+  endif
+  if (write_mo_one_integrals) then
+    call write_one_e_integrals('mo_kinetic_integral', mo_kinetic_integral,&
+        size(mo_kinetic_integral,1), size(mo_kinetic_integral,2))
+    print *,  'MO kinetic integrals written to disk'
+  endif
 
- mo_kinetic_integral = 0.d0
- !$OMP PARALLEL DO DEFAULT(none) &
- !$OMP PRIVATE(i,j,i1,j1,c_i1) &
- !$OMP SHARED(mo_tot_num,ao_num,mo_coef,ao_Kinetic_integral, &
- !$OMP   mo_kinetic_integral)
- do i = 1,mo_tot_num
-   do j = 1,mo_tot_num
-    do i1 = 1,ao_num
-     c_i1 = mo_coef(i1,i)
-     !DIR$ VECTOR ALIGNED
-     do j1 = 1,ao_num
-       mo_kinetic_integral(j,i) = mo_kinetic_integral(j,i) + c_i1*mo_coef(j1,j) *&
-                                  ao_Kinetic_integral(j1,i1)
-     enddo
-    enddo
-   enddo
- enddo
- !$OMP END PARALLEL DO
 END_PROVIDER
 
diff --git a/src/Integrals_Monoelec/mo_mono_ints.irp.f b/src/Integrals_Monoelec/mo_mono_ints.irp.f
index 5bae9868..50ab7ffa 100644
--- a/src/Integrals_Monoelec/mo_mono_ints.irp.f
+++ b/src/Integrals_Monoelec/mo_mono_ints.irp.f
@@ -1,14 +1,15 @@
 BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_tot_num)]
   implicit none
-  integer :: i,j,n,l
+  integer                        :: i,j,n,l
   BEGIN_DOC
- ! array of the mono electronic hamiltonian on the MOs basis
- ! : sum of the kinetic and nuclear electronic potential 
+  ! array of the mono electronic hamiltonian on the MOs basis :
+  ! sum of the kinetic and nuclear electronic potential
   END_DOC
   print*,'Providing the mono electronic integrals'
   do j = 1, mo_tot_num
-   do i = 1, mo_tot_num
-    mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j)
-   enddo
+    do i = 1, mo_tot_num
+      mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + &
+         mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j)
+    enddo
   enddo
 END_PROVIDER
diff --git a/src/Integrals_Monoelec/pot_ao_ints.irp.f b/src/Integrals_Monoelec/pot_ao_ints.irp.f
index 9e64d5e2..7116d2c7 100644
--- a/src/Integrals_Monoelec/pot_ao_ints.irp.f
+++ b/src/Integrals_Monoelec/pot_ao_ints.irp.f
@@ -1,73 +1,84 @@
- BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num_align,ao_num)]
- BEGIN_DOC
-! interaction nuclear electron
- END_DOC
- implicit none
- double precision  :: alpha, beta, gama, delta
- integer           :: num_A,num_B
- double precision  :: A_center(3),B_center(3),C_center(3)
- integer           :: power_A(3),power_B(3)
- integer           :: i,j,k,l,n_pt_in,m
- double precision  ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
-
-  ao_nucl_elec_integral = 0.d0
-
-  !        _  
-  ! /|  / |_) 
-  !  | /  | \ 
-  !          
-
-  !$OMP PARALLEL &
-  !$OMP DEFAULT (NONE) &
-  !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
-  !$OMP          num_A,num_B,Z,c,n_pt_in) &
-  !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
-  !$OMP         n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge) 
-
-  n_pt_in = n_pt_max_integrals
-  
-  !$OMP DO SCHEDULE (dynamic)
-
-  do j = 1, ao_num
-    num_A = ao_nucl(j)
-    power_A(1:3)= ao_power(j,1:3)
-    A_center(1:3) = nucl_coord(num_A,1:3)
-    
-    do i = 1, ao_num
-      
-      num_B = ao_nucl(i)
-      power_B(1:3)= ao_power(i,1:3)
-      B_center(1:3) = nucl_coord(num_B,1:3)
-      
-      do l=1,ao_prim_num(j)
-        alpha = ao_expo_ordered_transp(l,j)
-        
-        do m=1,ao_prim_num(i)
-          beta = ao_expo_ordered_transp(m,i)
-          
-          double precision               :: c
-          c = 0.d0
-          
-          do  k = 1, nucl_num
-            double precision               :: Z
-            Z = nucl_charge(k)
-            
-            C_center(1:3) = nucl_coord(k,1:3)
-            
-            c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
-            
-          enddo
-          ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(i,j) +  &
-                                       ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
-        enddo
-      enddo
-    enddo
-  enddo
-
- !$OMP END DO 
- !$OMP END PARALLEL
-
- END_PROVIDER
+BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral, (ao_num_align,ao_num)]
+   BEGIN_DOC
+   ! interaction nuclear electron
+   END_DOC
+   implicit none
+   double precision               :: alpha, beta, gama, delta
+   integer                        :: num_A,num_B
+   double precision               :: A_center(3),B_center(3),C_center(3)
+   integer                        :: power_A(3),power_B(3)
+   integer                        :: i,j,k,l,n_pt_in,m
+   double precision               :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
+   
+   if (read_ao_one_integrals) then
+     call ezfio_get_ao_basis_integral_nuclear(ao_nucl_elec_integral(1:ao_num, 1:ao_num))
+     print *,  'AO N-e integrals read from disk'
+   else
+     
+     ao_nucl_elec_integral = 0.d0
+     
+     !        _
+     ! /|  / |_)
+     !  | /  | \
+     !
+     
+     !$OMP PARALLEL                                                  &
+         !$OMP DEFAULT (NONE)                                        &
+         !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
+         !$OMP          num_A,num_B,Z,c,n_pt_in)                     &
+         !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
+         !$OMP         n_pt_max_integrals,ao_nucl_elec_integral,nucl_num,nucl_charge)
+     
+     n_pt_in = n_pt_max_integrals
+     
+     !$OMP DO SCHEDULE (dynamic)
+     
+     do j = 1, ao_num
+       num_A = ao_nucl(j)
+       power_A(1:3)= ao_power(j,1:3)
+       A_center(1:3) = nucl_coord(num_A,1:3)
+       
+       do i = 1, ao_num
+         
+         num_B = ao_nucl(i)
+         power_B(1:3)= ao_power(i,1:3)
+         B_center(1:3) = nucl_coord(num_B,1:3)
+         
+         do l=1,ao_prim_num(j)
+           alpha = ao_expo_ordered_transp(l,j)
+           
+           do m=1,ao_prim_num(i)
+             beta = ao_expo_ordered_transp(m,i)
+             
+             double precision               :: c
+             c = 0.d0
+             
+             do  k = 1, nucl_num
+               double precision               :: Z
+               Z = nucl_charge(k)
+               
+               C_center(1:3) = nucl_coord(k,1:3)
+               
+               c = c - Z*NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in)
+               
+             enddo
+             ao_nucl_elec_integral(i,j) = ao_nucl_elec_integral(i,j) +&
+                 ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
+           enddo
+         enddo
+       enddo
+     enddo
+     
+     !$OMP END DO
+     !$OMP END PARALLEL
+   endif
+   if (write_ao_one_integrals) then
+     call ezfio_set_ao_basis_integral_nuclear(ao_nucl_elec_integral(1:ao_num, 1:ao_num))
+     print *,  'AO N-e integrals written to disk'
+   endif
+   
+   
+END_PROVIDER
 
  BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_per_atom, (ao_num_align,ao_num,nucl_num)]
  BEGIN_DOC
diff --git a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
index 789bc9ea..b34b201e 100644
--- a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
+++ b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
@@ -1,17 +1,32 @@
 BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
   implicit none
   BEGIN_DOC
-! Pseudo-potential
+  ! Pseudo-potential integrals
   END_DOC
-  ao_pseudo_integral = 0.d0
-  if (do_pseudo) then
-    if (pseudo_klocmax > 0) then
-      ao_pseudo_integral += ao_pseudo_integral_local
-    endif
-    if (pseudo_kmax > 0) then
-      ao_pseudo_integral += ao_pseudo_integral_non_local 
+  
+  if (read_ao_one_integrals) then
+    call read_one_e_integrals('ao_pseudo_integral', ao_pseudo_integral,&
+        size(ao_pseudo_integral,1), size(ao_pseudo_integral,2))
+    print *,  'AO pseudopotential integrals read from disk'
+  else
+    
+    ao_pseudo_integral = 0.d0
+    if (do_pseudo) then
+      if (pseudo_klocmax > 0) then
+        ao_pseudo_integral += ao_pseudo_integral_local
+      endif
+      if (pseudo_kmax > 0) then
+        ao_pseudo_integral += ao_pseudo_integral_non_local
+      endif
     endif
   endif
+  
+  if (write_ao_one_integrals) then
+    call write_one_e_integrals('ao_pseudo_integral', ao_pseudo_integral,&
+        size(ao_pseudo_integral,1), size(ao_pseudo_integral,2))
+    print *,  'AO pseudopotential integrals written to disk'
+  endif
+  
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_num)]
@@ -38,6 +53,13 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
   call wall_time(wall_1)
   call cpu_time(cpu_1)
   
+!write(33,*) 'xxxLOCxxx'
+!write(33,*)   'pseudo_klocmax', pseudo_klocmax
+!write(33,*)  'pseudo_v_k_transp ', pseudo_v_k_transp 
+!write(33,*)  'pseudo_n_k_transp ', pseudo_n_k_transp 
+!write(33,*)  'pseudo_dz_k_transp', pseudo_dz_k_transp
+!write(33,*) 'xxxLOCxxx'
+
   thread_num = 0
   !$OMP PARALLEL                                                     &
       !$OMP DEFAULT (NONE)                                           &
@@ -87,7 +109,15 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
                 pseudo_n_k_transp (1,k), & 
                 pseudo_dz_k_transp(1,k), & 
                 A_center,power_A,alpha,B_center,power_B,beta,C_center)
-            
+!  write(33,*) i,j,k
+!  write(33,*) A_center,power_A,alpha,B_center,power_B,beta,C_center, &
+!      Vloc(pseudo_klocmax, &
+!        pseudo_v_k_transp (1,k), &
+!        pseudo_n_k_transp (1,k), &
+!        pseudo_dz_k_transp(1,k), &
+!        A_center,power_A,alpha,B_center,power_B,beta,C_center)
+!  write(33,*)
+                    
           enddo
           ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) +&
               ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
@@ -108,7 +138,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
  !$OMP END DO
  !$OMP END PARALLEL
 
-
  END_PROVIDER
 
 
@@ -136,6 +165,13 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
   call wall_time(wall_1)
   call cpu_time(cpu_1)
   thread_num = 0
+!write(34,*) 'xxxNONLOCxxx'
+!write(34,*)  ' pseudo_lmax,pseudo_kmax', pseudo_lmax,pseudo_kmax
+!write(34,*)  ' pseudo_v_kl_transp(1,0,k)', pseudo_v_kl_transp
+!write(34,*)  ' pseudo_n_kl_transp(1,0,k)', pseudo_n_kl_transp
+!write(34,*)  ' pseudo_dz_kl_transp(1,0,k)', pseudo_dz_kl_transp
+!write(34,*) 'xxxNONLOCxxx'
+
   !$OMP PARALLEL                                                     &
       !$OMP DEFAULT (NONE)                                           &
       !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
@@ -186,6 +222,15 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
                     pseudo_n_kl_transp(1,0,k),  &
                     pseudo_dz_kl_transp(1,0,k), &
                     A_center,power_A,alpha,B_center,power_B,beta,C_center)
+!  write(34,*) i,j,k
+!  write(34,*)  &
+!          A_center,power_A,alpha,B_center,power_B,beta,C_center, &
+!       Vpseudo(pseudo_lmax,pseudo_kmax, &
+!          pseudo_v_kl_transp(1,0,k),  &
+!          pseudo_n_kl_transp(1,0,k),  &
+!          pseudo_dz_kl_transp(1,0,k), &
+!          A_center,power_A,alpha,B_center,power_B,beta,C_center)
+!  write(34,*) ''
           enddo
           ao_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_local(i,j) +&
               ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
@@ -208,7 +253,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
   !$OMP END PARALLEL
   
   
-  
 END_PROVIDER
 
  BEGIN_PROVIDER [ double precision, pseudo_v_k_transp, (pseudo_klocmax,nucl_num) ]
diff --git a/src/Integrals_Monoelec/pot_mo_ints.irp.f b/src/Integrals_Monoelec/pot_mo_ints.irp.f
index 69bb654d..7c7e306f 100644
--- a/src/Integrals_Monoelec/pot_mo_ints.irp.f
+++ b/src/Integrals_Monoelec/pot_mo_ints.irp.f
@@ -1,59 +1,47 @@
 BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]
  implicit none
- integer :: i1,j1,i,j
- double precision :: c_i1,c_j1
  BEGIN_DOC
 ! interaction nuclear electron on the MO basis
  END_DOC
 
- double precision, allocatable :: X(:,:)
- allocate(X(ao_num_align,mo_tot_num))
-
- call dgemm('N','N',ao_num,mo_tot_num,ao_num,                        &
-     1.d0,                                                           &
-     ao_nucl_elec_integral, size(ao_nucl_elec_integral,1),           &
-     mo_coef,size(mo_coef,1),                                        &
-     0.d0, X, size(X,1))
-
- call dgemm('T','N',mo_tot_num,mo_tot_num,ao_num,                    &
-     1.d0,                                                           &
-     mo_coef,size(mo_coef,1),                                        &
-     X, size(X,1),                                                   &
-     0.d0, mo_nucl_elec_integral, size(mo_nucl_elec_integral,1))
-
- deallocate(X)
+  if (read_mo_one_integrals) then
+    call read_one_e_integrals('mo_ne_integral', mo_nucl_elec_integral,      &
+        size(mo_nucl_elec_integral,1), size(mo_nucl_elec_integral,2))
+    print *,  'MO N-e integrals read from disk'
+  else
+    call ao_to_mo(                                                   &
+        ao_nucl_elec_integral,                                       &
+        size(ao_nucl_elec_integral,1),                               &
+        mo_nucl_elec_integral,                                       &
+        size(mo_nucl_elec_integral,1)                                &
+        )
+  endif
+  if (write_mo_one_integrals) then
+    call write_one_e_integrals('mo_ne_integral', mo_nucl_elec_integral, &
+        size(mo_nucl_elec_integral,1), size(mo_nucl_elec_integral,2))
+    print *,  'MO N-e integrals written to disk'
+  endif
 
 END_PROVIDER
 
 
 BEGIN_PROVIDER [double precision, mo_nucl_elec_integral_per_atom, (mo_tot_num_align,mo_tot_num,nucl_num)]
  implicit none
- integer :: i1,j1,i,j,k
- double precision :: c_i1,c_j1
  BEGIN_DOC
 ! mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)> 
 ! where Rk is the geometry of the kth atom
  END_DOC
 
- allocate(X(ao_num_align,mo_tot_num))
- double precision, allocatable  :: X(:,:)
- 
- do k = 1, nucl_num
-   
-   call dgemm('N','N',ao_num,mo_tot_num,ao_num,                      &
-       1.d0,                                                         &
-       ao_nucl_elec_integral_per_atom, size(ao_nucl_elec_integral_per_atom,1),&
-       mo_coef,size(mo_coef,1),                                      &
-       0.d0, X, size(X,1))
-   
-   call dgemm('T','N',mo_tot_num,mo_tot_num,ao_num,                  &
-       1.d0,                                                         &
-       mo_coef,size(mo_coef,1),                                      &
-       X, size(X,1),                                                 &
-       0.d0, mo_nucl_elec_integral_per_atom(1,1,k), size(mo_nucl_elec_integral_per_atom,1))
-   
+ integer :: k
+ mo_nucl_elec_integral_per_atom = 0.d0
+ do k = 1, nucl_num 
+   call ao_to_mo(                                                    &
+       ao_nucl_elec_integral_per_atom(1,1,k),                        &
+       size(ao_nucl_elec_integral_per_atom,1),                       &
+       mo_nucl_elec_integral_per_atom(1,1,k),                        &
+       size(mo_nucl_elec_integral_per_atom,1)                        &
+       )
  enddo
 
- deallocate(X)
 END_PROVIDER
 
diff --git a/src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f b/src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f
index 6c412e4b..f2fee5f4 100644
--- a/src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f
+++ b/src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f
@@ -1,33 +1,27 @@
 BEGIN_PROVIDER [double precision, mo_pseudo_integral, (mo_tot_num_align,mo_tot_num)]
   implicit none
-  integer                        :: i1,j1,i,j
-  double precision               :: c_i1,c_j1
   BEGIN_DOC
   ! interaction nuclear electron on the MO basis
   END_DOC
   
-  mo_pseudo_integral = 0.d0
-
-  if (.not.do_pseudo) then
-    return
+  if (read_mo_one_integrals) then
+    call read_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
+        size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
+    print *,  'MO pseudopotential integrals read from disk'
+  else
+    call ao_to_mo(                                                   &
+        ao_pseudo_integral,                                         &
+        size(ao_pseudo_integral,1),                                 &
+        mo_pseudo_integral,                                         &
+        size(mo_pseudo_integral,1)                                  &
+        )
   endif
-  !$OMP PARALLEL DO DEFAULT(none)                                    &
-      !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1)                             &
-      !$OMP SHARED(mo_tot_num,ao_num,mo_coef,                        &
-      !$OMP   mo_pseudo_integral, ao_pseudo_integral)
-  do i = 1, mo_tot_num
-    do j = 1, mo_tot_num
-      do i1 = 1,ao_num
-        c_i1 = mo_coef(i1,i)
-        do j1 = 1,ao_num
-          c_j1 = c_i1*mo_coef(j1,j)
-          mo_pseudo_integral(j,i) = mo_pseudo_integral(j,i) +        &
-              c_j1 * ao_pseudo_integral(j1,i1)
-        enddo
-      enddo
-    enddo
-  enddo
-  !$OMP END PARALLEL DO
+  if (write_mo_one_integrals) then
+    call write_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
+        size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
+    print *,  'MO pseudopotential integrals written to disk'
+  endif
+
 END_PROVIDER
 
 
diff --git a/src/Integrals_Monoelec/pseudopot.f90 b/src/Integrals_Monoelec/pseudopot.f90
index 32402c74..d77b3ca0 100644
--- a/src/Integrals_Monoelec/pseudopot.f90
+++ b/src/Integrals_Monoelec/pseudopot.f90
@@ -109,9 +109,10 @@ end
         DIMENSION PM(0:100,0:100)
         MM=100
         pi=dacos(-1.d0)
+        fourpi=4.d0*pi
         iabs_m=iabs(m)
         if(iabs_m.gt.l)stop 'm must be between -l and l'
-        factor= dsqrt( ((2*l+1)*fact(l-iabs_m))/(4.d0*pi*fact(l+iabs_m)) )
+        factor= dsqrt( ((l+l+1)*fact(l-iabs_m))/(fourpi*fact(l+iabs_m)) )
         if(dabs(x).gt.1.d0)then
          print*,'pb. in ylm_no'
          print*,'x=',x
@@ -124,7 +125,6 @@ end
         if(m.eq.0)ylm_real=coef
         if(m.lt.0)ylm_real=dsqrt(2.d0)*coef*dsin(iabs_m*phi)
 
-         fourpi=4.d0*dacos(-1.d0)
          if(l.eq.0)ylm_real=dsqrt(1.d0/fourpi)
 
          xchap=dsqrt(1.d0-x**2)*dcos(phi)
@@ -134,9 +134,9 @@ end
          if(l.eq.1.and.m.eq.0)ylm_real=dsqrt(3.d0/fourpi)*zchap
          if(l.eq.1.and.m.eq.-1)ylm_real=dsqrt(3.d0/fourpi)*ychap
 
-         if(l.eq.2.and.m.eq.2)ylm_real=dsqrt(15.d0/16.d0/pi)*(xchap**2-ychap**2)
+         if(l.eq.2.and.m.eq.2)ylm_real=dsqrt(15.d0/16.d0/pi)*(xchap*xchap-ychap*ychap)
          if(l.eq.2.and.m.eq.1)ylm_real=dsqrt(15.d0/fourpi)*xchap*zchap
-         if(l.eq.2.and.m.eq.0)ylm_real=dsqrt(5.d0/16.d0/pi)*(-xchap**2-ychap**2+2.d0*zchap**2)
+         if(l.eq.2.and.m.eq.0)ylm_real=dsqrt(5.d0/16.d0/pi)*(2.d0*zchap*zchap-xchap*xchap-ychap*ychap)
          if(l.eq.2.and.m.eq.-1)ylm_real=dsqrt(15.d0/fourpi)*ychap*zchap
          if(l.eq.2.and.m.eq.-2)ylm_real=dsqrt(15.d0/fourpi)*xchap*ychap
 
@@ -276,30 +276,16 @@ if(ac.eq.0.d0.and.bc.eq.0.d0)then
  do k=1,kmax
   do l=0,lmax
    ktot=ntot+n_kl(k,l)
+   if (v_kl(k,l) == 0.d0) cycle
    do m=-l,l
     prod=bigI(0,0,l,m,n_a(1),n_a(2),n_a(3))
+    if (prod == 0.d0) cycle
     prodp=bigI(0,0,l,m,n_b(1),n_b(2),n_b(3))
-
-      accu=accu+prod*prodp*v_kl(k,l)*int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),0,0,areal,breal,arg)
-
+    if (prodp == 0.d0) cycle
+     accu=accu+prod*prodp*v_kl(k,l)*int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),0,0,areal,breal,arg)
    enddo
   enddo
  enddo
-! do k=1,kmax
-!   do l=0,lmax
-!     ktot=ntot+n_kl(k,l)
-!     do m=-l,l
-!       prod =bigI(0,0,l,m,n_a(1),n_a(2),n_a(3))*v_kl(k,l)
-!       prodp=bigI(0,0,l,m,n_b(1),n_b(2),n_b(3))*prod
-!       if (dabs (prodp) < 1.d-15) then
-!         cycle
-!       endif
-!       
-!       accu=accu+prodp*int_prod_bessel(ktot+2,g_a+g_b+dz_kl(k,l),0,0,areal,breal,arg)
-!       
-!     enddo
-!   enddo
-! enddo
 
  !=!=!=!=!
  ! E n d !
@@ -313,7 +299,7 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
  ! I n i t !
  !=!=!=!=!=!
 
- f=fourpi**2
+ f=fourpi*fourpi
 
  theta_AC0=dacos( (a(3)-c(3))/ac )
  phi_AC0=datan2((a(2)-c(2))/ac,(a(1)-c(1))/ac)
@@ -386,14 +372,17 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
      enddo
      
      do k3=0,n_a(3)
+       if (array_coefs_A(k3,3) == 0.d0) cycle
        do k2=0,n_a(2)
+         if (array_coefs_A(k2,2) == 0.d0) cycle
          do k1=0,n_a(1)
-           
+           if (array_coefs_A(k1,1) == 0.d0) cycle
+
            do lambda=0,l+ntotA
              do mu=-lambda,lambda
                
                prod=ylm(lambda,mu,theta_AC0,phi_AC0)*array_coefs_A(k1,1)*array_coefs_A(k2,2)*array_coefs_A(k3,3)*array_I_A(mu,lambda,k1,k2,k3)
-               
+               if (prod == 0.d0) cycle
                
                do k3p=0,n_b(3)
                  do k2p=0,n_b(2)
@@ -405,6 +394,7 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then
                             array_coefs_B(k1p,1)*array_coefs_B(k2p,2)*array_coefs_B(k3p,3)* &
                             array_I_B(mup,lambdap,k1p,k2p,k3p)
                          
+                         if (prodp == 0.d0) cycle
                          do k=1,kmax
                            ktot=k1+k2+k3+k1p+k2p+k3p+n_kl(k,l)
                            accu=accu+prodp*v_kl(k,l)*array_R(k,ktot,l,lambda,lambdap)
@@ -490,13 +480,18 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then
      prod=bigI(0,0,l,m,n_a(1),n_a(2),n_a(3))
      
      do k3p=0,n_b(3)
+       if (array_coefs_B(k3p,3) == 0.d0) cycle
        do k2p=0,n_b(2)
+         if (array_coefs_B(k2p,2) == 0.d0) cycle
          do k1p=0,n_b(1)
+           if (array_coefs_B(k1p,1) == 0.d0) cycle
            do lambdap=0,l+ntotB
              do mup=-lambdap,lambdap
                
                prodp=prod*array_coefs_B(k1p,1)*array_coefs_B(k2p,2)*array_coefs_B(k3p,3)*ylm(lambdap,mup,theta_BC0,phi_BC0)*array_I_B(mup,lambdap,k1p,k2p,k3p)
                
+               if (prodp == 0.d0) cycle
+
                do k=1,kmax
                  
                  ktot=ntotA+k1p+k2p+k3p+n_kl(k,l)
@@ -573,13 +568,19 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then
     enddo
 
     do k3=0,n_a(3)
+      if (array_coefs_A(k3,3) == 0.d0) cycle
       do k2=0,n_a(2)
+        if (array_coefs_A(k2,2) == 0.d0) cycle
         do k1=0,n_a(1)
+          if (array_coefs_A(k1,1) == 0.d0) cycle
           do lambda=0,l+ntotA
             do mu=-lambda,lambda
               
               prod=array_coefs_A(k1,1)*array_coefs_A(k2,2)*array_coefs_A(k3,3)*ylm(lambda,mu,theta_AC0,phi_AC0)*array_I_A(mu,lambda,k1,k2,k3)
+              if (prod == 0.d0) cycle
               prodp=prod*bigI(0,0,l,m,n_b(1),n_b(2),n_b(3))
+
+              if (prodp == 0.d0) cycle
               
               do k=1,kmax
                 ktot=k1+k2+k3+ntotB+n_kl(k,l)
@@ -812,18 +813,22 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
    phi_DC0=datan2(d(2)/d2,d(1)/d2)
    
    do k=1,klocmax
+     if (v_k(k) == 0.d0) cycle
      do k1=0,n_a(1)
        do k2=0,n_a(2)
          do k3=0,n_a(3)
            do k1p=0,n_b(1)
              do k2p=0,n_b(2)
                do k3p=0,n_b(3)
+                 if (array_coefs(k1,k2,k3,k1p,k2p,k3p) == 0.d0) cycle
                  do l=0,ntot
                    do m=-l,l
                      coef=ylm(l,m,theta_DC0,phi_DC0)
+                     if (coef == 0.d0) cycle
+                     ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k)
+                     if (array_R_loc(ktot,k,l) == 0.d0) cycle
                      prod=coef*array_coefs(k1,k2,k3,k1p,k2p,k3p)     &
                          *bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p)
-                     ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k)
                      accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l)
                    enddo
                  enddo
@@ -864,18 +869,24 @@ double precision pi,sum,factor1,factor2,cylm,cylmp,bigA,binom_func,fact,coef_pm
 double precision sgn, sgnp
 pi=dacos(-1.d0)
 
+bigI=0.d0
 if(mu.gt.0.and.m.gt.0)then
 sum=0.d0
 factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
+if (factor1== 0.d0) return
 factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
+if (factor2== 0.d0) return
 sgn = 1.d0
 do k=0,mu/2
  do i=0,lambda-mu
+  if (coef_pm(lambda,i+mu) == 0.d0) cycle
   sgnp = 1.d0
   do kp=0,m/2
    do ip=0,l-m
     cylm=sgn*factor1*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
+    if (cylm == 0.d0) cycle
     cylmp=sgnp*factor2*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
+    if (cylmp == 0.d0) cycle
     sum=sum+cylm*cylmp*bigA(mu-2*k+m-2*kp+k1,2*k+2*kp+k2,i+ip+k3)
    enddo
    sgnp = -sgnp
@@ -889,12 +900,16 @@ endif
 
 if(mu.eq.0.and.m.eq.0)then
 factor1=dsqrt((2*lambda+1)/(4.d0*pi))
+if (factor1== 0.d0) return
 factor2=dsqrt((2*l+1)/(4.d0*pi))
+if (factor2== 0.d0) return
 sum=0.d0
 do i=0,lambda
  do ip=0,l
   cylm=factor1*coef_pm(lambda,i)
+  if (cylm == 0.d0) cycle
   cylmp=factor2*coef_pm(l,ip)
+  if (cylmp == 0.d0) cycle
   sum=sum+cylm*cylmp*bigA(k1,k2,i+ip+k3)
  enddo
 enddo
@@ -904,14 +919,18 @@ endif
 
 if(mu.eq.0.and.m.gt.0)then
 factor1=dsqrt((2*lambda+1)/(4.d0*pi))
+if (factor1== 0.d0) return
 factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
+if (factor2== 0.d0) return
 sum=0.d0
 do i=0,lambda
  sgnp = 1.d0
  do kp=0,m/2
   do ip=0,l-m
    cylm=factor1*coef_pm(lambda,i)
+   if (cylm == 0.d0) cycle
    cylmp=sgnp*factor2*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
+   if (cylmp == 0.d0) cycle
    sum=sum+cylm*cylmp*bigA(m-2*kp+k1,2*kp+k2,i+ip+k3)
   enddo
   sgnp = -sgnp
@@ -924,13 +943,18 @@ endif
 if(mu.gt.0.and.m.eq.0)then
 sum=0.d0
 factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
+if (factor1== 0.d0) return
 factor2=dsqrt((2*l+1)/(4.d0*pi))
+if (factor2== 0.d0) return
 sgn = 1.d0
 do k=0,mu/2
  do i=0,lambda-mu
+  if (coef_pm(lambda,i+mu) == 0.d0) cycle
   do ip=0,l
    cylm=sgn*factor1*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
+   if (cylm == 0.d0) cycle
    cylmp=factor2*coef_pm(l,ip)
+   if (cylmp == 0.d0) cycle
    sum=sum+cylm*cylmp*bigA(mu-2*k +k1,2*k +k2,i+ip +k3)
   enddo
  enddo
@@ -944,16 +968,22 @@ if(mu.lt.0.and.m.lt.0)then
 mu=-mu
 m=-m
 factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
+if (factor1== 0.d0) return
 factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
+if (factor2== 0.d0) return
 sum=0.d0
 sgn = 1.d0
 do k=0,(mu-1)/2
  do i=0,lambda-mu
+  if (coef_pm(lambda,i+mu) == 0.d0) cycle
   sgnp = 1.d0
   do kp=0,(m-1)/2
    do ip=0,l-m
+    if (coef_pm(l,ip+m) == 0.d0) cycle
     cylm=sgn*factor1*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
+    if (cylm == 0.d0) cycle
     cylmp=sgnp*factor2*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
+    if (cylmp == 0.d0) cycle
     sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+m-(2*kp+1)+k1,(2*k+1)+(2*kp+1)+k2,i+ip+k3)
    enddo
    sgnp = -sgnp
@@ -970,14 +1000,18 @@ endif
 if(mu.eq.0.and.m.lt.0)then
 m=-m
 factor1=dsqrt((2*lambda+1)/(4.d0*pi))
+if (factor1 == 0.d0) return
 factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
+if (factor2 == 0.d0) return
 sum=0.d0
 do i=0,lambda
  sgnp = 1.d0
  do kp=0,(m-1)/2
   do ip=0,l-m
    cylm=factor1*coef_pm(lambda,i)
+   if (cylm == 0.d0) cycle
    cylmp=sgnp*factor2*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
+   if (cylmp == 0.d0) cycle
    sum=sum+cylm*cylmp*bigA(m-(2*kp+1)+k1,2*kp+1+k2,i+ip+k3)
   enddo
   sgnp = -sgnp
@@ -992,13 +1026,17 @@ if(mu.lt.0.and.m.eq.0)then
 sum=0.d0
 mu=-mu
 factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
+if (factor1== 0.d0) return
 factor2=dsqrt((2*l+1)/(4.d0*pi))
+if (factor2== 0.d0) return
 sgn = 1.d0
 do k=0,(mu-1)/2
  do i=0,lambda-mu
    do ip=0,l
     cylm=sgn*factor1*binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
+    if (cylm == 0.d0) cycle
     cylmp=factor2*coef_pm(l,ip)
+    if (cylmp == 0.d0) cycle
     sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+k1,2*k+1+k2,i+ip+k3)
    enddo
  enddo
@@ -1012,16 +1050,22 @@ endif
 if(mu.gt.0.and.m.lt.0)then
 sum=0.d0
 factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
+if (factor1== 0.d0) return
 factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
+if (factor2== 0.d0) return
 m=-m
 sgn=1.d0
 do k=0,mu/2
  do i=0,lambda-mu
+  if (coef_pm(lambda,i+mu) == 0.d0) cycle
   sgnp=1.d0
   do kp=0,(m-1)/2
    do ip=0,l-m
+    if (coef_pm(l,ip+m) == 0.d0) cycle
     cylm =sgn *factor1*binom_func(mu,2*k)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
+    if (cylm == 0.d0) cycle
     cylmp=sgnp*factor2*binom_func(m,2*kp+1)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
+    if (cylmp == 0.d0) cycle
     sum=sum+cylm*cylmp*bigA(mu-2*k+m-(2*kp+1)+k1,2*k+2*kp+1+k2,i+ip+k3)
    enddo
    sgnp = -sgnp
@@ -1037,16 +1081,22 @@ endif
 if(mu.lt.0.and.m.gt.0)then
 mu=-mu
 factor1=dsqrt((2*lambda+1)*fact(lambda-iabs(mu))/(2.d0*pi*fact(lambda+iabs(mu))))
+if (factor1== 0.d0) return
 factor2=dsqrt((2*l+1)*fact(l-iabs(m))/(2.d0*pi*fact(l+iabs(m))))
+if (factor2== 0.d0) return
 sum=0.d0
 sgn = 1.d0
 do k=0,(mu-1)/2
  do i=0,lambda-mu
+  if (coef_pm(lambda,i+mu) == 0.d0) cycle
   sgnp = 1.d0
   do kp=0,m/2
    do ip=0,l-m
+    if (coef_pm(l,ip+m) == 0.d0) cycle
     cylm=sgn*factor1  *binom_func(mu,2*k+1)*fact(mu+i)/fact(i)*coef_pm(lambda,i+mu)
+    if (cylm == 0.d0) cycle
     cylmp=sgnp*factor2*binom_func(m,2*kp)*fact(m+ip)/fact(ip)*coef_pm(l,ip+m)
+    if (cylmp == 0.d0) cycle
     sum=sum+cylm*cylmp*bigA(mu-(2*k+1)+m-2*kp+k1,2*k+1+2*kp+k2,i+ip+k3)
    enddo
    sgnp = -sgnp
@@ -1068,7 +1118,7 @@ integer n
 double precision g,dble_fact,expo
 double precision, parameter :: sq_pi_ov_2=dsqrt(dacos(-1.d0)*0.5d0)
 expo=0.5d0*dfloat(n+1)
-crochet=dble_fact(n-1)/(2.d0*g)**expo
+crochet=dble_fact(n-1)/(g+g)**expo
 if(mod(n,2).eq.0)crochet=crochet*sq_pi_ov_2
 end
 
@@ -1544,7 +1594,7 @@ end
          r=(i-1)*dr
          x1=delta1*r
          x2=delta2*r
-         sum=sum+dr*r**(n+2)*dexp(-cc*r**2)*bessel_mod(x1,lambda)*bessel_mod(x2,lambdap)
+         sum=sum+dr*r**(n+2)*dexp(-cc*r*r)*bessel_mod(x1,lambda)*bessel_mod(x2,lambdap)
         enddo
         bigR=sum*factor
         end
@@ -1569,8 +1619,8 @@ end
         return
        endif
        if(n.eq.0)a=dsinh(x)/x
-       if(n.eq.1)a=(x*dcosh(x)-dsinh(x))/x**2
-       if(n.ge.2)a=bessel_mod_recur(n-2,x)-(2*n-1)/x*bessel_mod_recur(n-1,x)
+       if(n.eq.1)a=(x*dcosh(x)-dsinh(x))/(x*x)
+       if(n.ge.2)a=bessel_mod_recur(n-2,x)-(n+n-1)/x*bessel_mod_recur(n-1,x)
        end
 
        double precision function bessel_mod_exp(n,x)
@@ -1579,8 +1629,8 @@ end
        double precision x,coef,accu,fact,dble_fact
        accu=0.d0
        do k=0,10
-        coef=1.d0/fact(k)/dble_fact(2*(n+k)+1)
-        accu=accu+(x**2/2.d0)**k*coef
+        coef=1.d0/(fact(k)*dble_fact(2*(n+k)+1))
+        accu=accu+(0.5d0*x*x)**k*coef
        enddo
        bessel_mod_exp=x**n*accu
        end
@@ -1775,27 +1825,18 @@ double precision function binom_gen(alpha,n)
  enddo
 end
 
-      double precision FUNCTION ERF(X)
-      implicit double precision(a-h,o-z)
-      IF(X.LT.0.d0)THEN
-        ERF=-GAMMP(.5d0,X**2)
-      ELSE
-        ERF=GAMMP(.5d0,X**2)
-      ENDIF
-      RETURN
-      END
 
 double precision function coef_nk(n,k)
   implicit none
-  integer n,k, ISHFT
+  integer n,k
 
   double precision gam,dble_fact,fact
 
-  gam=dble_fact(2*(n+k)+1)
-
-!  coef_nk=1.d0/(dble(ISHFT(1,k))*fact(k)*gam)
-  
-  coef_nk=1.d0/(2.d0**k*fact(k)*gam)
+  if (k<0) stop 'pseudopot.f90 : coef_nk'
+  if (k>63) stop 'pseudopot.f90 : coef_nk'
+  gam=dble_fact(n+n+k+k+1)
+!  coef_nk=1.d0/(2.d0**k*fact(k)*gam)
+  coef_nk=1.d0/(dble(ibset(0_8,k))*fact(k)*gam)
   
   return
 
@@ -1820,11 +1861,11 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
   double precision :: s_q_0, s_q_k, s_0_0, a_over_b_square
   double precision :: int_prod_bessel_loc
   double precision :: inverses(0:300)
-  double precision :: two_qkmp1, qk
+  double precision :: two_qkmp1, qk, mk, nk
 
   logical done
 
-  u=(a+b)/(2.d0*dsqrt(gam))
+  u=(a+b)*0.5d0/dsqrt(gam)
   freal=dexp(-arg)
 
   if(a.eq.0.d0.and.b.eq.0.d0)then
@@ -1849,8 +1890,8 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
     int=0.d0
     done=.false.
 
-    n_1 = 2*(n)+1
-    m_1 = 2*m+1
+    n_1 = n+n+1
+    m_1 = m+m+1
     nlm = n+m+l
     pi=dacos(-1.d0)
     a_over_b_square = (a/b)**2
@@ -1862,12 +1903,13 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
     term_rap = term_a / (2.d0*gam)**expo
 
     s_0_0=term_rap*a**(n)*b**(m)
-    if(mod(nlm,2).eq.0)s_0_0=s_0_0*dsqrt(pi/2.d0)
+    if(mod(nlm,2).eq.0)s_0_0=s_0_0*dsqrt(pi*.5d0)
 
     ! Initialise the first recurence terme for the q loop
     s_q_0 = s_0_0
 
 
+    mk = dble(m)
     ! Loop over q for the convergence of the sequence
     do while (.not.done)  
 
@@ -1879,15 +1921,15 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
         stop 'pseudopot.f90 : q > 300'
       endif
 
-      two_qkmp1 = dble(2*(q+m)+1)
       qk = dble(q)
+      two_qkmp1 = 2.d0*(qk+mk)+1.d0
       do k=0,q-1
-        s_q_k = ( two_qkmp1*qk*inverses(k) ) * s_q_k
+        s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
         sum=sum+s_q_k
         two_qkmp1 = two_qkmp1-2.d0
         qk = qk-1.d0 
       enddo
-      inverses(q) = a_over_b_square/(dble(2*(q+n)+3) * dble(q+1)) 
+      inverses(q) = a_over_b_square/(dble(q+n+q+n+3) * dble(q+1)) 
 !      do k=0,q
 !        sum=sum+s_q_k
 !        s_q_k = a_over_b_square * ( dble(2*(q-k+m)+1)*dble(q-k)/(dble(2*(k+n)+3) * dble(k+1)) ) * s_q_k
@@ -1900,9 +1942,10 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
       else
 
         !Compute the s_q+1_0
-        s_q_0=s_q_0*(2.d0*q+nlm+1)*b**2/((2.d0*(m+q)+3)*4.d0*(q+1)*gam)
+!        s_q_0=s_q_0*(2.d0*q+nlm+1)*b**2/((2.d0*(m+q)+3)*4.d0*(q+1)*gam)
+        s_q_0=s_q_0*(q+q+nlm+1)*b*b/(dble(8*(m+q)+12)*(q+1)*gam)
         
-        if(mod(n+m+l,2).eq.1)s_q_0=s_q_0*dsqrt(pi/2.d0)
+        if(mod(n+m+l,2).eq.1)s_q_0=s_q_0*dsqrt(pi*.5d0)
         ! Increment q
         q=q+1
         intold=int
@@ -1941,7 +1984,7 @@ double precision function int_prod_bessel_large(l,gam,n,m,a,b,arg)
       double precision xq(100),wq(100)
 
       u=(a+b)/(2.d0*dsqrt(gam))
-      factor=dexp(u**2-arg)/dsqrt(gam)
+      factor=dexp(u*u-arg)/dsqrt(gam)
 
 xq(1)= 5.38748089001123    
 xq(2)= 4.60368244955074   
@@ -2017,7 +2060,7 @@ double precision function int_prod_bessel_loc(l,gam,n,a)
   ! Int f_0
   coef_nk=1.d0/dble_fact( n+n+1 )
   expo=0.5d0*dfloat(n+l+1)
-  crochet=dble_fact(n+l-1)/(2.d0*gam)**expo
+  crochet=dble_fact(n+l-1)/(gam+gam)**expo
   if(mod(n+l,2).eq.0)crochet=crochet*dsqrt(0.5d0*pi)
 
   f_0 = coef_nk*a**n*crochet
@@ -2029,7 +2072,8 @@ double precision function int_prod_bessel_loc(l,gam,n,a)
 
     int=int+f_k
 
-    f_k = f_k*(a**2*(2*(k+1)+n+l-1)) / (2*(k+1)*(2*(n+k+1)+1)*2*gam)
+!    f_k = f_k*(a**2*(2*(k+1)+n+l-1)) / (2*(k+1)*(2*(n+k+1)+1)*2*gam)
+    f_k = f_k*(a*a*dble(k+k+1+n+l)) / (dble((k+k+2)*(4*(n+k+1)+2))*gam)
 
     if(dabs(int-intold).lt.1d-15)then
       done=.true.
diff --git a/src/Integrals_Monoelec/read_write.irp.f b/src/Integrals_Monoelec/read_write.irp.f
new file mode 100644
index 00000000..697bf356
--- /dev/null
+++ b/src/Integrals_Monoelec/read_write.irp.f
@@ -0,0 +1,84 @@
+ BEGIN_PROVIDER [ logical, read_ao_one_integrals ]
+&BEGIN_PROVIDER [ logical, read_mo_one_integrals ]
+&BEGIN_PROVIDER [ logical, write_ao_one_integrals ]
+&BEGIN_PROVIDER [ logical, write_mo_one_integrals ]
+   
+   BEGIN_DOC
+   ! One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+   END_DOC
+   implicit none
+   
+   if (disk_access_ao_one_integrals.EQ.'Read') then
+     read_ao_one_integrals =  .True.
+     write_ao_one_integrals = .False.
+     
+   else if  (disk_access_ao_one_integrals.EQ.'Write') then
+     read_ao_one_integrals = .False.
+     write_ao_one_integrals =  .True.
+     
+   else if (disk_access_ao_one_integrals.EQ.'None') then
+     read_ao_one_integrals = .False.
+     write_ao_one_integrals = .False.
+     
+   else
+     print *, 'bielec_integrals/disk_access_ao_integrals has a wrong type'
+     stop 1
+     
+   endif
+   
+   if (disk_access_mo_one_integrals.EQ.'Read') then
+     read_mo_one_integrals =  .True.
+     write_mo_one_integrals = .False.
+     
+   else if  (disk_access_mo_one_integrals.EQ.'Write') then
+     read_mo_one_integrals = .False.
+     write_mo_one_integrals =  .True.
+     
+   else if (disk_access_mo_one_integrals.EQ.'None') then
+     read_mo_one_integrals = .False.
+     write_mo_one_integrals = .False.
+     
+   else
+     print *, 'bielec_integrals/disk_access_mo_integrals has a wrong type'
+     stop 1
+     
+   endif
+   
+END_PROVIDER
+
+subroutine write_one_e_integrals(filename, A, m, n)
+  implicit none
+  BEGIN_DOC
+! Write the 1-electron integrals stored in A(m,n) into file 'filename'
+  END_DOC
+  character(len=*), intent(in)   :: filename
+  integer, intent(in)            :: m,n
+  double precision, intent(in)   :: A(m,n)
+
+  integer                        :: iunit
+  integer, external              :: getUnitAndOpen
+  character*(256)                :: f
+
+  iunit = getUnitAndOpen( trim(ezfio_work_dir)//trim(filename), 'W' )
+  write(iunit) A
+  close(iunit)
+end
+
+subroutine read_one_e_integrals(filename, A, m, n)
+  implicit none
+  BEGIN_DOC
+! Read the 1-electron integrals into in A(m,n) from file 'filename'
+  END_DOC
+  character(len=*), intent(in)   :: filename
+  integer, intent(in)            :: m,n
+  double precision, intent(out)  :: A(m,n)
+
+  integer                        :: iunit
+  integer, external              :: getUnitAndOpen
+  character*(256)                :: f
+
+  iunit = getUnitAndOpen( trim(ezfio_work_dir)//trim(filename), 'R' )
+  read(iunit) A
+  close(iunit)
+end
+
diff --git a/src/Integrals_Monoelec/spread_dipole_mo.irp.f b/src/Integrals_Monoelec/spread_dipole_mo.irp.f
index d7306727..aa5ef8aa 100644
--- a/src/Integrals_Monoelec/spread_dipole_mo.irp.f
+++ b/src/Integrals_Monoelec/spread_dipole_mo.irp.f
@@ -7,30 +7,26 @@
  ! array of the integrals of MO_i * z MO_j
  END_DOC
  implicit none
- integer :: i1,j1,i,j
- double precision :: c_i1,c_j1
 
- mo_dipole_x = 0.d0
- mo_dipole_y = 0.d0
- mo_dipole_z = 0.d0
- !$OMP PARALLEL DO DEFAULT(none) &
- !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
- !$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
- !$OMP   mo_dipole_x,mo_dipole_y,mo_dipole_z,ao_dipole_x,ao_dipole_y,ao_dipole_z)
- do i = 1, mo_tot_num
-   do j = 1, mo_tot_num
-    do i1 = 1,ao_num
-     c_i1 = mo_coef(i1,i)
-     do j1 = 1,ao_num
-       c_j1 = c_i1*mo_coef(j1,j)
-       mo_dipole_x(j,i) = mo_dipole_x(j,i) + c_j1 * ao_dipole_x(j1,i1)
-       mo_dipole_y(j,i) = mo_dipole_y(j,i) + c_j1 * ao_dipole_y(j1,i1)
-       mo_dipole_z(j,i) = mo_dipole_z(j,i) + c_j1 * ao_dipole_z(j1,i1)
-     enddo
-    enddo
-   enddo
- enddo
- !$OMP END PARALLEL DO
+  call ao_to_mo(                                                     &
+      ao_dipole_x,                                                   &
+      size(ao_dipole_x,1),                                           &
+      mo_dipole_x,                                                   &
+      size(mo_dipole_x,1)                                            &
+      )
+  call ao_to_mo(                                                     &
+      ao_dipole_y,                                                   &
+      size(ao_dipole_y,1),                                           &
+      mo_dipole_y,                                                   &
+      size(mo_dipole_y,1)                                            &
+      )
+  call ao_to_mo(                                                     &
+      ao_dipole_z,                                                   &
+      size(ao_dipole_z,1),                                           &
+      mo_dipole_z,                                                   &
+      size(mo_dipole_z,1)                                            &
+      )
+
 END_PROVIDER
 
  BEGIN_PROVIDER [double precision, mo_spread_x , (mo_tot_num_align,mo_tot_num)]
@@ -42,60 +38,23 @@ END_PROVIDER
  ! array of the integrals of MO_i * z^2 MO_j
  END_DOC
  implicit none
- integer :: i1,j1,i,j
- double precision :: c_i1,c_j1
-
- mo_nucl_elec_integral = 0.d0
- !$OMP PARALLEL DO DEFAULT(none) &
- !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
- !$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
- !$OMP   mo_spread_x,mo_spread_y,mo_spread_z,ao_spread_x,ao_spread_y,ao_spread_z)
- do i = 1, mo_tot_num
-   do j = 1, mo_tot_num
-    do i1 = 1,ao_num
-     c_i1 = mo_coef(i1,i)
-     do j1 = 1,ao_num
-       c_j1 = c_i1*mo_coef(j1,j)
-       mo_spread_x(j,i) = mo_spread_x(j,i) + c_j1 * ao_spread_x(j1,i1)
-       mo_spread_y(j,i) = mo_spread_y(j,i) + c_j1 * ao_spread_y(j1,i1)
-       mo_spread_z(j,i) = mo_spread_z(j,i) + c_j1 * ao_spread_z(j1,i1)
-     enddo
-    enddo
-   enddo
- enddo
- !$OMP END PARALLEL DO
-END_PROVIDER
-
- BEGIN_PROVIDER [double precision, mo_deriv_1_x , (mo_tot_num_align,mo_tot_num)]
-&BEGIN_PROVIDER [double precision, mo_deriv_1_y , (mo_tot_num_align,mo_tot_num)]
-&BEGIN_PROVIDER [double precision, mo_deriv_1_z , (mo_tot_num_align,mo_tot_num)]
- BEGIN_DOC
- ! array of the integrals of MO_i * d/dx  MO_j
- ! array of the integrals of MO_i * d/dy  MO_j
- ! array of the integrals of MO_i * d/dz  MO_j
- END_DOC
- implicit none
- integer :: i1,j1,i,j
- double precision :: c_i1,c_j1
-
- mo_nucl_elec_integral = 0.d0
- !$OMP PARALLEL DO DEFAULT(none) &
- !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
- !$OMP SHARED(mo_tot_num,ao_num,mo_coef, &
- !$OMP   mo_deriv_1_x,mo_deriv_1_y,mo_deriv_1_z,ao_spread_x,ao_spread_y,ao_spread_z)
- do i = 1, mo_tot_num
-   do j = 1, mo_tot_num
-    do i1 = 1,ao_num
-     c_i1 = mo_coef(i1,i)
-     do j1 = 1,ao_num
-       c_j1 = c_i1*mo_coef(j1,j)
-       mo_deriv_1_x(j,i) = mo_deriv_1_x(j,i) + c_j1 * ao_spread_x(j1,i1)
-       mo_deriv_1_y(j,i) = mo_deriv_1_y(j,i) + c_j1 * ao_spread_y(j1,i1)
-       mo_deriv_1_z(j,i) = mo_deriv_1_z(j,i) + c_j1 * ao_spread_z(j1,i1)
-     enddo
-    enddo
-   enddo
- enddo
- !$OMP END PARALLEL DO
+  call ao_to_mo(                                                     &
+      ao_spread_x,                                                   &
+      size(ao_spread_x,1),                                           &
+      mo_spread_x,                                                   &
+      size(mo_spread_x,1)                                            &
+      )
+  call ao_to_mo(                                                     &
+      ao_spread_y,                                                   &
+      size(ao_spread_y,1),                                           &
+      mo_spread_y,                                                   &
+      size(mo_spread_y,1)                                            &
+      )
+  call ao_to_mo(                                                     &
+      ao_spread_z,                                                   &
+      size(ao_spread_z,1),                                           &
+      mo_spread_z,                                                   &
+      size(mo_spread_z,1)                                            &
+      )
 END_PROVIDER
 
diff --git a/src/MOGuess/.gitignore b/src/MOGuess/.gitignore
index 797574f4..a912636d 100644
--- a/src/MOGuess/.gitignore
+++ b/src/MOGuess/.gitignore
@@ -4,6 +4,7 @@
 AO_Basis
 Electrons
 Ezfio_files
+H_CORE_guess
 IRPF90_man
 IRPF90_temp
 Integrals_Monoelec
diff --git a/src/MOGuess/README.rst b/src/MOGuess/README.rst
index 06a21370..3fca60c0 100644
--- a/src/MOGuess/README.rst
+++ b/src/MOGuess/README.rst
@@ -28,7 +28,11 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_
+`ao_ortho_canonical_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_canonical_ints.irp.f#L1>`_
+  Undocumented
+
+
+`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L1>`_
   matrix of the coefficients of the mos generated by the
   orthonormalization by the S^{-1/2} canonical transformation of the aos
   ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
@@ -38,15 +42,11 @@ Documentation
   Undocumented
 
 
-`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L26>`_
+`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L22>`_
   overlap matrix of the ao_ortho_lowdin
   supposed to be the Identity
 
 
-`guess_mimi <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/guess_overlap.irp.f#L1>`_
-  Produce `H_core` MO orbital
-
-
 `h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
   Produce `H_core` MO orbital
   output:  mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
@@ -55,7 +55,3 @@ Documentation
 `hcore_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/h_core_guess_routine.irp.f#L1>`_
   Produce `H_core` MO orbital
 
-
-`prog_truncate_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/truncate_mos.irp.f#L1>`_
-  Truncate MO set
-
diff --git a/src/MO_Basis/.gitignore b/src/MO_Basis/.gitignore
index 8eb04d30..110e93f9 100644
--- a/src/MO_Basis/.gitignore
+++ b/src/MO_Basis/.gitignore
@@ -1,17 +1,17 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
-IRPF90_temp
-IRPF90_man
-irpf90_entities
-tags
-irpf90.make
-Makefile
-Makefile.depend
-build.ninja
-.ninja_log
+# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
 .ninja_deps
-ezfio_interface.irp.f
-Utils
-Nuclei
+.ninja_log
 AO_Basis
 Electrons
-Ezfio_files
\ No newline at end of file
+Ezfio_files
+IRPF90_man
+IRPF90_temp
+Makefile
+Makefile.depend
+Nuclei
+Utils
+ezfio_interface.irp.f
+irpf90.make
+irpf90_entities
+swap_mos
+tags
\ No newline at end of file
diff --git a/src/MO_Basis/README.rst b/src/MO_Basis/README.rst
index afc6008b..aa99670b 100644
--- a/src/MO_Basis/README.rst
+++ b/src/MO_Basis/README.rst
@@ -58,7 +58,44 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L136>`_
+`ao_cart_to_sphe_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L1>`_
+  matrix of the coefficients of the mos generated by the
+  orthonormalization by the S^{-1/2} canonical transformation of the aos
+  ao_cart_to_sphe_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
+
+
+`ao_cart_to_sphe_inv <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L73>`_
+  AO_cart_to_sphe_coef^(-1)
+
+
+`ao_cart_to_sphe_num <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L2>`_
+  matrix of the coefficients of the mos generated by the
+  orthonormalization by the S^{-1/2} canonical transformation of the aos
+  ao_cart_to_sphe_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
+
+
+`ao_cart_to_sphe_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L51>`_
+  AO overlap matrix in the spherical basis set
+
+
+`ao_ortho_canonical_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L85>`_
+  matrix of the coefficients of the mos generated by the
+  orthonormalization by the S^{-1/2} canonical transformation of the aos
+  ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
+
+
+`ao_ortho_canonical_num <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L86>`_
+  matrix of the coefficients of the mos generated by the
+  orthonormalization by the S^{-1/2} canonical transformation of the aos
+  ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
+
+
+`ao_ortho_canonical_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/ao_ortho_canonical.irp.f#L130>`_
+  overlap matrix of the ao_ortho_canonical.
+  Expected to be the Identity
+
+
+`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L144>`_
   Transform A from the AO basis to the MO basis
 
 
@@ -67,7 +104,7 @@ Documentation
   generate MOs
 
 
-`mix_mo_jk <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L220>`_
+`mix_mo_jk <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L228>`_
   subroutine that rotates the jth MO with the kth MO
   to give two new MO's that are
   '+' = 1/sqrt(2) (|j> + |k>)
@@ -80,17 +117,21 @@ Documentation
   Undocumented
 
 
-`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L103>`_
+`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L150>`_
   Undocumented
 
 
-`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L28>`_
+`mo_as_svd_vectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L103>`_
+  Undocumented
+
+
+`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L29>`_
   Molecular orbital coefficients on AO basis set
   mo_coef(i,j) = coefficient of the ith ao on the jth mo
   mo_label : Label characterizing the MOS (local, canonical, natural, etc)
 
 
-`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L81>`_
+`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L89>`_
   Molecular orbital coefficients on AO basis set
 
 
@@ -102,13 +143,13 @@ Documentation
   Density matrix in MO basis (virtual MOs)
 
 
-`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L63>`_
+`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L71>`_
   Molecular orbital coefficients on AO basis set
   mo_coef(i,j) = coefficient of the ith ao on the jth mo
   mo_label : Label characterizing the MOS (local, canonical, natural, etc)
 
 
-`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L112>`_
+`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L120>`_
   MO occupation numbers
 
 
@@ -116,15 +157,15 @@ Documentation
   Undocumented
 
 
-`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L185>`_
+`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L232>`_
   Undocumented
 
 
-`mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L162>`_
+`mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L170>`_
   Transform A from the MO basis to the AO basis
 
 
-`mo_to_ao_no_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L194>`_
+`mo_to_ao_no_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L202>`_
   Transform A from the MO basis to the S^-1 AO basis
 
 
@@ -132,11 +173,11 @@ Documentation
   Total number of molecular orbitals and the size of the keys corresponding
 
 
-`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L18>`_
+`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L19>`_
   Aligned variable for dimensioning of arrays
 
 
-`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L99>`_
+`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L107>`_
   Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
 
 
@@ -147,3 +188,7 @@ Documentation
 `save_mos_truncated <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L24>`_
   Undocumented
 
+
+`swap_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/swap_mos.irp.f#L1>`_
+  Undocumented
+
diff --git a/src/Pseudo/README.rst b/src/Pseudo/README.rst
index cba187aa..2b3f87dd 100644
--- a/src/Pseudo/README.rst
+++ b/src/Pseudo/README.rst
@@ -28,15 +28,19 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L248>`_
+`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L241>`_
   Using pseudo potential integral or not
 
 
-`pseudo_dz_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L204>`_
+`nucl_charge_remove <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L45>`_
+  Nuclear charges removed
+
+
+`pseudo_dz_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L202>`_
   test
 
 
-`pseudo_dz_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L94>`_
+`pseudo_dz_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L105>`_
   test
 
 
@@ -44,23 +48,23 @@ Documentation
   R_maxof the QMC grid
 
 
-`pseudo_grid_size <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L160>`_
+`pseudo_grid_size <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L163>`_
   Nb of points of the QMC grid
 
 
-`pseudo_klocmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L116>`_
+`pseudo_klocmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L125>`_
   test
 
 
-`pseudo_kmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L72>`_
+`pseudo_kmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L222>`_
   test
 
 
-`pseudo_lmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L138>`_
+`pseudo_lmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L144>`_
   test
 
 
-`pseudo_n_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L226>`_
+`pseudo_n_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L85>`_
   test
 
 
@@ -68,10 +72,10 @@ Documentation
   test
 
 
-`pseudo_v_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L28>`_
+`pseudo_v_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L25>`_
   test
 
 
-`pseudo_v_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L50>`_
+`pseudo_v_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L65>`_
   test
 
diff --git a/src/Utils/LinearAlgebra.irp.f b/src/Utils/LinearAlgebra.irp.f
index 11de1270..e44e8c2c 100644
--- a/src/Utils/LinearAlgebra.irp.f
+++ b/src/Utils/LinearAlgebra.irp.f
@@ -11,9 +11,9 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
   
   integer, intent(in)             :: LDA, LDU, LDVt, m, n
   double precision, intent(in)    :: A(LDA,n)
-  double precision, intent(out)   :: U(LDU,n)
+  double precision, intent(out)   :: U(LDU,m)
   double precision,intent(out)    :: Vt(LDVt,n)
-  double precision,intent(out)    :: D(n)
+  double precision,intent(out)    :: D(min(m,n))
   double precision,allocatable    :: work(:)
   integer                         :: info, lwork, i, j, k
   
@@ -24,13 +24,13 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
   ! Find optimal size for temp arrays
   allocate(work(1))
   lwork = -1
-  call dgesvd('A','A', n, n, A_tmp, LDA,                             &
+  call dgesvd('A','A', m, n, A_tmp, LDA,                             &
       D, U, LDU, Vt, LDVt, work, lwork, info)
   lwork = work(1)
   deallocate(work)
 
   allocate(work(lwork))
-  call dgesvd('A','A', n, n, A_tmp, LDA,                             &
+  call dgesvd('A','A', m, n, A_tmp, LDA,                             &
       D, U, LDU, Vt, LDVt, work, lwork, info)
   deallocate(work,A_tmp)
 
@@ -125,6 +125,40 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
 end
 
 
+subroutine ortho_qr(A,LDA,m,n)
+  implicit none
+  BEGIN_DOC
+  ! Orthogonalization using Q.R factorization
+  !
+  ! A : matrix to orthogonalize
+  !
+  ! LDA : leftmost dimension of A
+  !
+  ! n : Number of rows of A
+  !
+  ! m : Number of columns of A
+  !
+  END_DOC
+  integer, intent(in)            :: m,n, LDA
+  double precision, intent(inout) :: A(LDA,n)
+
+  integer                        :: lwork, info
+  integer, allocatable           :: jpvt(:)
+  double precision, allocatable  :: tau(:), work(:)
+
+  allocate (jpvt(n), tau(n), work(1))
+  LWORK=-1
+!  call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
+  call  dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
+  LWORK=WORK(1)
+  deallocate(WORK)
+  allocate(WORK(LWORK))
+!  call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
+  call  dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
+  call dorgqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO)
+  deallocate(WORK,jpvt,tau)
+end
+
 subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
   implicit none
   BEGIN_DOC
@@ -148,10 +182,10 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
   integer, intent(in)            :: LDA, ldc, n, m
   double precision, intent(in)   :: overlap(lda,n)
   double precision, intent(inout) :: C(ldc,n)
-  double precision               :: U(ldc,n)
-  double precision               :: Vt(lda,n)
-  double precision               :: D(n)
-  double precision               :: S_half(lda,n)
+  double precision, allocatable  :: U(:,:)
+  double precision, allocatable  :: Vt(:,:)
+  double precision, allocatable  :: D(:)
+  double precision, allocatable  :: S_half(:,:)
   !DEC$ ATTRIBUTES ALIGN : 64    :: U, Vt, D
   integer                        :: info, i, j, k
   
@@ -159,7 +193,9 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
     return
   endif
 
-  call svd(overlap,lda,U,ldc,D,Vt,lda,m,n)
+  allocate(U(ldc,n),Vt(lda,n),S_half(lda,n),D(n))
+
+  call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
 
   !$OMP PARALLEL DEFAULT(NONE) &
   !$OMP SHARED(S_half,U,D,Vt,n,C,m) &
@@ -203,6 +239,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
 
   call dgemm('N','N',m,n,n,1.d0,U,size(U,1),S_half,size(S_half,1),0.d0,C,size(C,1))
   
+  deallocate(U,Vt,S_half,D)
 end
 
 
diff --git a/src/Utils/README.rst b/src/Utils/README.rst
index ecd5db56..03ec80f5 100644
--- a/src/Utils/README.rst
+++ b/src/Utils/README.rst
@@ -14,14 +14,6 @@ Documentation
   Undocumented
 
 
-`abort_all <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L1>`_
-  If True, all the calculation is aborted
-
-
-`abort_here <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L11>`_
-  If True, all the calculation is aborted
-
-
 `add_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L306>`_
   Add two polynomials
   D(t) =! D(t) +( B(t)+C(t))
@@ -36,11 +28,11 @@ Documentation
   Compute 1st dimension such that it is aligned for vectorization.
 
 
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L196>`_
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L283>`_
   Apply the rotation found by find_rotation
 
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L380>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L382>`_
   Undocumented
 
 
@@ -63,10 +55,6 @@ Documentation
   Binomial coefficients
 
 
-`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L30>`_
-  What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
-
-
 `dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L138>`_
   Undocumented
 
@@ -122,7 +110,7 @@ Documentation
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L177>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L264>`_
   Find A.C = B
 
 
@@ -148,7 +136,7 @@ Documentation
   Undocumented
 
 
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L123>`_
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L210>`_
   Find C = A^-1
 
 
@@ -257,7 +245,7 @@ Documentation
   Hermite polynomial
 
 
-`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L323>`_
+`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L327>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -282,14 +270,14 @@ Documentation
   contains the new order of the elements.
 
 
-`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L163>`_
+`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L165>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L643>`_
+`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L651>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -388,14 +376,14 @@ Documentation
   1/i
 
 
-`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L3>`_
+`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L3>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
   iradix should be -1 in input.
 
 
-`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_450#L483>`_
+`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L489>`_
   Sort integer array x(isize) using the radix sort algorithm.
   iorder in input should be (1,2,3,...,isize), and in output
   contains the new order of the elements.
@@ -420,7 +408,7 @@ Documentation
   contains the new order of the elements.
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L275>`_
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L362>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -431,7 +419,7 @@ Documentation
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L338>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L425>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -442,7 +430,7 @@ Documentation
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L208>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L295>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -453,7 +441,7 @@ Documentation
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L404>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L491>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -468,12 +456,16 @@ Documentation
   n!
 
 
+`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L406>`_
+  Transform to lower case
+
+
 `multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L264>`_
   Multiply two polynomials
   D(t) =! D(t) +( B(t)*C(t))
 
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L356>`_
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L358>`_
   Normalizes vector u
   u is expected to be aligned in memory.
 
@@ -482,8 +474,26 @@ Documentation
   Number of current OpenMP threads
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L46>`_
-  Compute C_new=C_old.S^-1/2 canonical orthogonalization.
+`ortho_canonical <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L45>`_
+  Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
+  .br
+  overlap : overlap matrix
+  .br
+  LDA : leftmost dimension of overlap array
+  .br
+  N : Overlap matrix is NxN (array is (LDA,N) )
+  .br
+  C : Coefficients of the vectors to orthogonalize. On exit,
+  orthogonal vectors
+  .br
+  LDC : leftmost dimension of C
+  .br
+  m : Coefficients matrix is MxN, ( array is (LDC,N) )
+  .br
+
+
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L128>`_
+  Compute C_new=C_old.S^-1/2 orthogonalization.
   .br
   overlap : overlap matrix
   .br
@@ -597,7 +607,7 @@ Documentation
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L461>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L548>`_
   Undocumented
 
 
@@ -624,11 +634,7 @@ Documentation
   .br
 
 
-`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L19>`_
-  What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
-
-
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L325>`_
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L326>`_
   Compute <u|u>
 
 
diff --git a/src/Utils/transpose.irp.f b/src/Utils/transpose.irp.f
new file mode 100644
index 00000000..32e502e9
--- /dev/null
+++ b/src/Utils/transpose.irp.f
@@ -0,0 +1,78 @@
+!DIR$ attributes forceinline :: transpose
+recursive subroutine transpose(A,LDA,B,LDB,d1,d2)
+ implicit none
+ BEGIN_DOC
+! Transpose input matrix A into output matrix B
+ END_DOC
+ integer, intent(in) :: d1, d2, LDA, LDB
+ real, intent(in) :: A(LDA,d2)
+ real, intent(out) :: B(LDB,d1)
+
+ integer :: i,j,k, mod_align
+ if ( d2 < 32 ) then
+   do j=1,d1
+     !DIR$ LOOP COUNT (16)
+     do i=1,d2
+      B(i,j  ) = A(j  ,i)
+     enddo
+    enddo
+   return
+ else if (d1 > d2) then
+ !DIR$ forceinline 
+   k=d1/2
+ !DIR$ forceinline recursive
+   call transpose(A(1,1),LDA,B(1,1),LDB,k,d2)
+ !DIR$ forceinline recursive
+   call transpose(A(k+1,1),LDA,B(1,k+1),LDB,d1-k,d2)
+   return
+ else
+ !DIR$ forceinline
+   k=d2/2
+ !DIR$ forceinline recursive
+   call transpose(A(1,k+1),LDA,B(k+1,1),LDB,d1,d2-k)
+ !DIR$ forceinline recursive
+   call transpose(A(1,1),LDA,B(1,1),LDB,d1,k)
+   return
+ endif
+
+end
+
+!DIR$ attributes forceinline :: dtranspose
+recursive subroutine dtranspose(A,LDA,B,LDB,d1,d2)
+ implicit none
+ BEGIN_DOC
+! Transpose input matrix A into output matrix B
+ END_DOC
+ integer, intent(in) :: d1, d2, LDA, LDB
+ double precision, intent(in) :: A(LDA,d2)
+ double precision, intent(out) :: B(LDB,d1)
+
+ integer :: i,j,k, mod_align
+ if ( d2 < 32 ) then
+   do j=1,d1
+     !DIR$ LOOP COUNT (16)
+     do i=1,d2
+      B(i,j  ) = A(j  ,i)
+     enddo
+    enddo
+   return
+ else if (d1 > d2) then
+ !DIR$ forceinline 
+   k=d1/2
+ !DIR$ forceinline recursive
+   call dtranspose(A(1,1),LDA,B(1,1),LDB,k,d2)
+ !DIR$ forceinline recursive
+   call dtranspose(A(k+1,1),LDA,B(1,k+1),LDB,d1-k,d2)
+   return
+ else
+ !DIR$ forceinline
+   k=d2/2
+ !DIR$ forceinline recursive
+   call dtranspose(A(1,k+1),LDA,B(k+1,1),LDB,d1,d2-k)
+ !DIR$ forceinline recursive
+   call dtranspose(A(1,1),LDA,B(1,1),LDB,d1,k)
+   return
+ endif
+
+end
+
diff --git a/src/Utils/util.irp.f b/src/Utils/util.irp.f
index 91a61a43..4001e9df 100644
--- a/src/Utils/util.irp.f
+++ b/src/Utils/util.irp.f
@@ -84,10 +84,8 @@ double precision function fact(n)
     memo(i) = memo(i-1)*dble(i)
   enddo
   memomax = min(n,100)
-  fact = memo(memomax)
-  do i=101,n
-    fact = fact*dble(i)
-  enddo
+  double precision :: logfact
+  fact = dexp(logfact(n))
 end function
 
 double precision function logfact(n)
@@ -158,18 +156,41 @@ double precision function dble_fact_even(n) result(fact2)
   ! n!!
   END_DOC
   integer                        :: n,k
-  double precision, save         :: memo(1:100)
-  integer, save                  :: memomax = 2
+  double precision, save         :: memo(0:100)
+  integer, save                  :: memomax = 0
   double precision               :: prod
 
   ASSERT (iand(n,1) /= 1)
 
-  prod=1.d0
-  do k=2,n,2
-   prod=prod*dfloat(k)
+!  prod=1.d0
+!  do k=2,n,2
+!   prod=prod*dfloat(k)
+!  enddo
+!  fact2=prod
+!  return
+!
+  if (n <= memomax) then
+    if (n < 2) then
+      fact2 = 1.d0
+    else
+      fact2 = memo(n)
+    endif
+    return
+  endif
+
+  integer                        :: i
+  memo(0)=1.d0
+  memo(1)=1.d0
+  do i=memomax+2,min(n,100),2
+    memo(i) = memo(i-2)* dble(i)
   enddo
-  fact2=prod
-  return
+  memomax = min(n,100)
+  fact2 = memo(memomax)
+  
+  if (n > 100) then
+    double precision :: dble_logfact
+    fact2 = dexp(dble_logfact(n))
+  endif
 
 end function
 
@@ -303,23 +324,10 @@ double precision function u_dot_v(u,v,sze)
   END_DOC
   integer, intent(in)            :: sze
   double precision, intent(in)   :: u(sze),v(sze)
+  double precision, external     :: ddot
   
-  integer                        :: i,t1, t2, t3, t4
-  
-  ASSERT (sze > 0)
-  t1 = 0
-  t2 = sze/4
-  t3 = t2+t2
-  t4 = t3+t2
-  u_dot_v = 0.d0
-  !DIR$ VECTOR ALWAYS
-  do i=1,t2
-    u_dot_v = u_dot_v + u(t1+i)*v(t1+i) + u(t2+i)*v(t2+i) +          &
-        u(t3+i)*v(t3+i) + u(t4+i)*v(t4+i)
-  enddo
-  do i=t4+t2+1,sze
-    u_dot_v = u_dot_v + u(i)*v(i)
-  enddo
+  !DIR$ FORCEINLINE
+  u_dot_v = ddot(sze,u,1,v,1)
   
 end
 
@@ -330,28 +338,10 @@ double precision function u_dot_u(u,sze)
   END_DOC
   integer, intent(in)            :: sze
   double precision, intent(in)   :: u(sze)
+  double precision, external     :: ddot
   
-  integer                        :: i
-  integer                        :: t1, t2, t3, t4
-  
-  ASSERT (sze > 0)
-  t1 = 0
-  t2 = sze/4
-  t3 = t2+t2
-  t4 = t3+t2
-  u_dot_u = 0.d0
-! do i=1,t2
-!   u_dot_u = u_dot_u + u(t1+i)*u(t1+i) + u(t2+i)*u(t2+i) +          &
-!       u(t3+i)*u(t3+i) + u(t4+i)*u(t4+i)
-! enddo
-! do i=t4+t2+1,sze
-!   u_dot_u = u_dot_u+u(i)*u(i)
-! enddo
-  
-  !DIR$ VECTOR ALWAYS
-  do i=1,sze
-    u_dot_u = u_dot_u + u(i)*u(i)
-  enddo
+  !DIR$ FORCEINLINE
+  u_dot_u = ddot(sze,u,1,u,1)
   
 end
 
@@ -364,18 +354,17 @@ subroutine normalize(u,sze)
   integer, intent(in)            :: sze
   double precision, intent(inout):: u(sze)
   double precision               :: d
-  double precision, external     :: u_dot_u
+  double precision, external     :: dnrm2
   integer                        :: i
   
   !DIR$ FORCEINLINE
-  d = u_dot_u(u,sze)
+  d = dnrm2(sze,u,1)
   if (d /= 0.d0) then
-    d = 1.d0/dsqrt( d )
+    d = 1.d0/d
   endif
   if (d /= 1.d0) then
-    do i=1,sze
-      u(i) = d*u(i)
-    enddo
+    !DIR$ FORCEINLINE
+    call dscal(sze,d,u,1)
   endif
 end
 
diff --git a/src/ZMQ/README.rst b/src/ZMQ/README.rst
index f189ce24..187af23e 100644
--- a/src/ZMQ/README.rst
+++ b/src/ZMQ/README.rst
@@ -5,38 +5,134 @@ ZMQ
 Socket address : defined as an environment variable : QP_RUN_ADDRESS
 
 
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
+
 Documentation
 =============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
 
 
-`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L13>`_
+`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L577>`_
+  Get a task from the task server
+
+
+`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L500>`_
+  Connect to the task server and obtain the worker ID
+
+
+`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L541>`_
+  Disconnect from the task server
+
+
+`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L465>`_
+  End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+
+
+`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L305>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L335>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L375>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L687>`_
+  Terminate the socket from the application to qp_run
+
+
+`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L637>`_
+  Get a task from the task server
+
+
+`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L424>`_
+  Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+
+
+`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L153>`_
+  Socket on which the collector and the main communicate
+
+
+`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L209>`_
+  Socket on which the results are sent. If thread is 1, use inproc
+
+
+`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L253>`_
+  Socket on which the results are sent. If thread is 1, use inproc
+
+
+`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L118>`_
+  Socket on which the qp_run process replies
+
+
+`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L19>`_
   Address of the qp_run socket
   Example : tcp://130.120.229.139:12345
 
 
-`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L4>`_
-  Context for the ZeroMQ library
-
-
-`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L38>`_
+`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L63>`_
   Undocumented
 
 
-`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L14>`_
+`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L76>`_
+  Address of the master qp_run socket
+  Example : tcp://130.120.229.139:12345
+
+
+`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L608>`_
+  Get a task from the task server
+
+
+`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L8>`_
+  Context for the ZeroMQ library
+
+
+`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L716>`_
+  When a task is done, it has to be removed from the list of tasks on the qp_run
+  queue. This guarantees that the results have been received in the pull.
+
+
+`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L105>`_
+  Return the value of the ZMQ port from the corresponding integer
+
+
+`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L20>`_
   Address of the qp_run socket
   Example : tcp://130.120.229.139:12345
 
 
-`zmq_socket_pull <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L87>`_
+`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L45>`_
   Socket which pulls the results (2)
 
 
-`zmq_socket_push <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L70>`_
-  Socket on which to push the results (1)
+`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L47>`_
+  Socket which pulls the results (2)
 
 
-`zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L47>`_
-  Socket on which the qp_run process replies
+`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L44>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L48>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L46>`_
+  Socket which pulls the results (2)
+
+
+`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L416>`_
+  Threads executing work through the ZeroMQ interface
 
diff --git a/src/ZMQ/utils.irp.f b/src/ZMQ/utils.irp.f
index 13e91d11..84665199 100644
--- a/src/ZMQ/utils.irp.f
+++ b/src/ZMQ/utils.irp.f
@@ -17,6 +17,8 @@ END_PROVIDER
 
 
  BEGIN_PROVIDER [ character*(128), qp_run_address ]
+&BEGIN_PROVIDER [ character*(128), qp_run_address_ipc ]
+&BEGIN_PROVIDER [ character*(128), qp_run_address_tcp ]
 &BEGIN_PROVIDER [ integer, zmq_port_start ]
   use f77_zmq
   implicit none
@@ -34,43 +36,55 @@ END_PROVIDER
   integer                        :: i
   do i=len(buffer),1,-1
     if ( buffer(i:i) == ':') then
-      qp_run_address = trim(buffer(1:i-1))
+      qp_run_address_tcp = trim(buffer(1:i-1))
       read(buffer(i+1:), *) zmq_port_start
       exit
     endif
   enddo
+  qp_run_address_ipc = 'ipc:///tmp/qp_run'
+  qp_run_address = qp_run_address_ipc
 END_PROVIDER
 
+
  BEGIN_PROVIDER [ character*(128), zmq_socket_pull_tcp_address    ]
+&BEGIN_PROVIDER [ character*(128), zmq_socket_pull_inproc_address ]
 &BEGIN_PROVIDER [ character*(128), zmq_socket_pair_inproc_address ]
 &BEGIN_PROVIDER [ character*(128), zmq_socket_push_tcp_address    ]
-&BEGIN_PROVIDER [ character*(128), zmq_socket_pull_inproc_address ]
 &BEGIN_PROVIDER [ character*(128), zmq_socket_push_inproc_address ]
+&BEGIN_PROVIDER [ character*(128), zmq_socket_sub_address     ]
   use f77_zmq
   implicit none
   BEGIN_DOC
   ! Socket which pulls the results (2)
   END_DOC
-
   character*(8), external        :: zmq_port
-  zmq_socket_pull_tcp_address    = 'tcp://*:'//zmq_port(1)//' '
-  zmq_socket_push_tcp_address    = trim(qp_run_address)//':'//zmq_port(1)//' '
-  zmq_socket_pull_inproc_address = 'inproc://'//zmq_port(1)//' '
+
+  zmq_socket_pull_tcp_address    = 'tcp://*:'//zmq_port(2)//' '
+  zmq_socket_pull_inproc_address = 'inproc://'//zmq_port(2)//' '
+  zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' '
+  zmq_socket_push_tcp_address    = trim(qp_run_address_tcp)//':'//zmq_port(2)//' '
   zmq_socket_push_inproc_address = zmq_socket_pull_inproc_address
-  zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(2)//' '
+  zmq_socket_sub_address         = trim(qp_run_address)//':'//zmq_port(1)//' '
+
+  ! /!\ Don't forget to change subroutine reset_zmq_addresses
 END_PROVIDER
 
 subroutine reset_zmq_addresses
   use f77_zmq
   implicit none
+  BEGIN_DOC
+  ! Socket which pulls the results (2)
+  END_DOC
   character*(8), external        :: zmq_port
-  
-  zmq_socket_pull_tcp_address    = 'tcp://*:'//zmq_port(1)//' '
-  zmq_socket_push_tcp_address    = trim(qp_run_address)//':'//zmq_port(1)//' '
-  zmq_socket_pull_inproc_address = 'inproc://'//zmq_port(1)//' '
+
+  zmq_socket_pull_tcp_address    = 'tcp://*:'//zmq_port(2)//' '
+  zmq_socket_pull_inproc_address = 'inproc://'//zmq_port(2)//' '
+  zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' '
+  zmq_socket_push_tcp_address    = trim(qp_run_address_tcp)//':'//zmq_port(2)//' '
   zmq_socket_push_inproc_address = zmq_socket_pull_inproc_address
-  zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(2)//' '
-end  
+  zmq_socket_sub_address         = trim(qp_run_address)//':'//zmq_port(1)//' '
+
+end
 
 
 subroutine switch_qp_run_to_master
@@ -87,6 +101,7 @@ subroutine switch_qp_run_to_master
     stop -1
   endif
   qp_run_address = trim(buffer)
+  print *,  'Switched to qp_run master : ', trim(qp_run_address)
   
   integer                        :: i
   do i=len(buffer),1,-1
@@ -96,7 +111,7 @@ subroutine switch_qp_run_to_master
       exit
     endif
   enddo
-
+  qp_run_address_tcp = qp_run_address
   call reset_zmq_addresses
 
 end
@@ -126,25 +141,28 @@ function new_zmq_to_qp_run_socket()
   integer(ZMQ_PTR)               :: new_zmq_to_qp_run_socket
   
   call omp_set_lock(zmq_lock)
+  if (zmq_context == 0_ZMQ_PTR) then
+     stop 'zmq_context is uninitialized'
+  endif
   new_zmq_to_qp_run_socket = f77_zmq_socket(zmq_context, ZMQ_REQ)
   call omp_unset_lock(zmq_lock)
   if (new_zmq_to_qp_run_socket == 0_ZMQ_PTR) then
      stop 'Unable to create zmq req socket'
   endif
 
-  rc = f77_zmq_connect(new_zmq_to_qp_run_socket, trim(qp_run_address)//':'//trim(zmq_port(0)))
-  if (rc /= 0) then
-    stop 'Unable to connect new_zmq_to_qp_run_socket'
-  endif
-
   rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_SNDTIMEO, 120000, 4)
   if (rc /= 0) then
-    stop 'Unable to set send timout in new_zmq_to_qp_run_socket'
+    stop 'Unable to set send timeout in new_zmq_to_qp_run_socket'
   endif
 
   rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_RCVTIMEO, 120000, 4)
   if (rc /= 0) then
-    stop 'Unable to set recv timout in new_zmq_to_qp_run_socket'
+    stop 'Unable to set recv timeout in new_zmq_to_qp_run_socket'
+  endif
+
+  rc = f77_zmq_connect(new_zmq_to_qp_run_socket, trim(qp_run_address)//':'//trim(zmq_port(0)))
+  if (rc /= 0) then
+    stop 'Unable to connect new_zmq_to_qp_run_socket'
   endif
 
 end
@@ -162,24 +180,15 @@ function new_zmq_pair_socket(bind)
   integer(ZMQ_PTR)               :: new_zmq_pair_socket
   
   call omp_set_lock(zmq_lock)
+  if (zmq_context == 0_ZMQ_PTR) then
+     stop 'zmq_context is uninitialized'
+  endif
   new_zmq_pair_socket = f77_zmq_socket(zmq_context, ZMQ_PAIR)
   call omp_unset_lock(zmq_lock)
   if (new_zmq_pair_socket == 0_ZMQ_PTR) then
      stop 'Unable to create zmq pair socket'
   endif
 
-  if (bind) then
-    rc = f77_zmq_bind(new_zmq_pair_socket,zmq_socket_pair_inproc_address)
-    if (rc /= 0) then
-      print *,  'f77_zmq_bind(new_zmq_pair_socket, zmq_socket_pair_inproc_address)'
-      stop 'error'
-    endif
-  else
-    rc = f77_zmq_connect(new_zmq_pair_socket,zmq_socket_pair_inproc_address)
-    if (rc /= 0) then
-      stop 'Unable to connect new_zmq_pair_socket'
-    endif
-  endif
 
   rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 1, 4)
   if (rc /= 0) then
@@ -201,6 +210,19 @@ function new_zmq_pair_socket(bind)
     stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_LINGER, 60000, 4)'
   endif
 
+  if (bind) then
+    rc = f77_zmq_bind(new_zmq_pair_socket,zmq_socket_pair_inproc_address)
+    if (rc /= 0) then
+      print *,  'f77_zmq_bind(new_zmq_pair_socket, zmq_socket_pair_inproc_address)'
+      stop 'error'
+    endif
+  else
+    rc = f77_zmq_connect(new_zmq_pair_socket,zmq_socket_pair_inproc_address)
+    if (rc /= 0) then
+      stop 'Unable to connect new_zmq_pair_socket'
+    endif
+  endif
+
 end
 
 
@@ -217,6 +239,9 @@ function new_zmq_pull_socket()
   integer(ZMQ_PTR)               :: new_zmq_pull_socket
   
   call omp_set_lock(zmq_lock)
+  if (zmq_context == 0_ZMQ_PTR) then
+     stop 'zmq_context is uninitialized'
+  endif
   new_zmq_pull_socket = f77_zmq_socket(zmq_context, ZMQ_PULL)
 !  new_zmq_pull_socket = f77_zmq_socket(zmq_context, ZMQ_REP)
   call omp_unset_lock(zmq_lock)
@@ -229,7 +254,12 @@ function new_zmq_pull_socket()
     stop 'Unable to set ZMQ_LINGER on pull socket'
   endif
   
-  rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,1000,4)
+  rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVBUF,100000000,4)
+  if (rc /= 0) then
+    stop 'Unable to set ZMQ_RCVBUF on pull socket'
+  endif
+  
+  rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,1,4)
   if (rc /= 0) then
     stop 'Unable to set ZMQ_RCVHWM on pull socket'
   endif
@@ -262,6 +292,9 @@ function new_zmq_push_socket(thread)
   integer(ZMQ_PTR)               :: new_zmq_push_socket
   
   call omp_set_lock(zmq_lock)
+  if (zmq_context == 0_ZMQ_PTR) then
+     stop 'zmq_context is uninitialized'
+  endif
   new_zmq_push_socket = f77_zmq_socket(zmq_context, ZMQ_PUSH)
 !  new_zmq_push_socket = f77_zmq_socket(zmq_context, ZMQ_REQ)
   call omp_unset_lock(zmq_lock)
@@ -274,11 +307,16 @@ function new_zmq_push_socket(thread)
     stop 'Unable to set ZMQ_LINGER on push socket'
   endif
   
-  rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1000,4)
+  rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4)
   if (rc /= 0) then
     stop 'Unable to set ZMQ_SNDHWM on push socket'
   endif
   
+  rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDBUF,100000000,4)
+  if (rc /= 0) then
+    stop 'Unable to set ZMQ_RCVBUF on push socket'
+  endif
+  
   rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_IMMEDIATE,1,4)
   if (rc /= 0) then
     stop 'Unable to set ZMQ_IMMEDIATE on push socket'
@@ -302,6 +340,65 @@ end
 
 
 
+function new_zmq_sub_socket()
+  use f77_zmq
+  implicit none
+  BEGIN_DOC
+  ! Socket to read the state published by the Task server
+  END_DOC
+  integer                        :: rc
+  integer(ZMQ_PTR)               :: new_zmq_sub_socket
+  
+  call omp_set_lock(zmq_lock)
+  if (zmq_context == 0_ZMQ_PTR) then
+     stop 'zmq_context is uninitialized'
+  endif
+  new_zmq_sub_socket = f77_zmq_socket(zmq_context, ZMQ_SUB)
+  call omp_unset_lock(zmq_lock)
+  if (new_zmq_sub_socket == 0_ZMQ_PTR) then
+     stop 'Unable to create zmq sub socket'
+  endif
+  
+  rc = f77_zmq_setsockopt(new_zmq_sub_socket,ZMQ_RCVTIMEO,10000,4)
+  if (rc /= 0) then
+    stop 'Unable to set timeout in new_zmq_sub_socket'
+  endif
+
+  rc = f77_zmq_setsockopt(new_zmq_sub_socket,ZMQ_CONFLATE,1,4)
+  if (rc /= 0) then
+    stop 'Unable to set conflate in new_zmq_sub_socket'
+  endif
+
+  rc = f77_zmq_setsockopt(new_zmq_sub_socket,ZMQ_SUBSCRIBE,"",0)
+  if (rc /= 0) then
+    stop 'Unable to subscribe new_zmq_sub_socket'
+  endif
+
+  rc = f77_zmq_connect(new_zmq_sub_socket, zmq_socket_sub_address)
+  if (rc /= 0) then
+    stop 'Unable to connect new_zmq_sub_socket'
+  endif
+end
+
+
+subroutine end_zmq_sub_socket(zmq_socket_sub)
+  use f77_zmq
+  implicit none
+  BEGIN_DOC
+  ! Terminate socket on which the results are sent.
+  END_DOC
+  integer(ZMQ_PTR), intent(in)   :: zmq_socket_sub
+  integer                        :: rc
+  
+  rc = f77_zmq_close(zmq_socket_sub)
+  if (rc /= 0) then
+    print *,  'f77_zmq_close(zmq_socket_sub)'
+    stop 'error'
+  endif
+  
+end
+
+
 subroutine end_zmq_pair_socket(zmq_socket_pair)
   use f77_zmq
   implicit none
@@ -313,17 +410,6 @@ subroutine end_zmq_pair_socket(zmq_socket_pair)
   character*(8), external        :: zmq_port
   
   rc = f77_zmq_unbind(zmq_socket_pair,zmq_socket_pair_inproc_address)
-!  if (rc /= 0) then
-!    print *,  rc
-!    print *,  irp_here, 'f77_zmq_unbind(zmq_socket_pair,zmq_socket_pair_inproc_address)'
-!    stop 'error'
-!  endif
-  
-  rc = f77_zmq_setsockopt(zmq_socket_pair,ZMQ_LINGER,0,4)
-  if (rc /= 0) then
-    stop 'Unable to set ZMQ_LINGER on zmq_socket_pair'
-  endif
-
   rc = f77_zmq_close(zmq_socket_pair)
   if (rc /= 0) then
     print *,  'f77_zmq_close(zmq_socket_pair)'
@@ -343,26 +429,7 @@ subroutine end_zmq_pull_socket(zmq_socket_pull)
   character*(8), external        :: zmq_port
   
   rc = f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_inproc_address)
-!  if (rc /= 0) then
-!    print *,  rc
-!    print *,  irp_here, 'f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_inproc_address)'
-!    stop 'error'
-!  endif
-
   rc = f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_tcp_address)
-!  if (rc /= 0) then
-!    print *,  rc
-!    print *,  irp_here, 'f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_tcp_address)'
-!    stop 'error'
-!  endif
-  
-  call sleep(1) ! see https://github.com/zeromq/libzmq/issues/1922
-
-  rc = f77_zmq_setsockopt(zmq_socket_pull,ZMQ_LINGER,0,4)
-  if (rc /= 0) then
-    stop 'Unable to set ZMQ_LINGER on zmq_socket_pull'
-  endif
-
   rc = f77_zmq_close(zmq_socket_pull)
   if (rc /= 0) then
     print *,  'f77_zmq_close(zmq_socket_pull)'
@@ -383,22 +450,7 @@ subroutine end_zmq_push_socket(zmq_socket_push,thread)
   integer                        :: rc
   character*(8), external        :: zmq_port
   
-  if (thread == 1) then
-    rc = f77_zmq_disconnect(zmq_socket_push,zmq_socket_push_inproc_address)
-!    if (rc /= 0) then
-!      print *,  'f77_zmq_disconnect(zmq_socket_push,zmq_socket_push_inproc_address)'
-!      stop 'error'
-!    endif
-  else
-    rc = f77_zmq_disconnect(zmq_socket_push,zmq_socket_push_tcp_address)
-    if (rc /= 0) then
-      print *,  'f77_zmq_disconnect(zmq_socket_push,zmq_socket_push_tcp_address)'
-      stop 'error'
-    endif
-  endif
-
-  
-  rc = f77_zmq_setsockopt(zmq_socket_push,ZMQ_LINGER,0,4)
+  rc = f77_zmq_setsockopt(zmq_socket_push,ZMQ_LINGER,300000,4)
   if (rc /= 0) then
     stop 'Unable to set ZMQ_LINGER on push socket'
   endif
@@ -461,6 +513,34 @@ subroutine new_parallel_job(zmq_to_qp_run_socket,name_in)
   
 end
 
+subroutine zmq_set_running(zmq_to_qp_run_socket)
+  use f77_zmq
+  implicit none
+  BEGIN_DOC
+  ! Set the job to Running in QP-run
+  END_DOC
+  
+  integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
+  character*(512)                :: message
+  integer                        :: rc, sze
+
+  message = 'set_running'
+  sze = len(trim(message))
+  rc = f77_zmq_send(zmq_to_qp_run_socket,message,sze,0)
+  if (rc /= sze) then
+    print *,  irp_here, ':f77_zmq_send(zmq_to_qp_run_socket,message,sze,0)'
+    stop 'error'
+  endif
+  rc = f77_zmq_recv(zmq_to_qp_run_socket,message,510,0)
+  message = trim(message(1:rc))
+  if (message(1:2) /= 'ok') then
+    print *,  'Unable to set qp_run to Running'
+    stop 1
+  endif
+  
+  
+end
+
 
 subroutine end_parallel_job(zmq_to_qp_run_socket,name_in)
   use f77_zmq
@@ -510,7 +590,6 @@ subroutine connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
   character*(512)                :: message
   character*(128)                :: reply, state, address
   integer                        :: rc
-  
   if (thread == 1) then
     rc = f77_zmq_send(zmq_to_qp_run_socket, "connect inproc", 14, 0)
     if (rc /= 14) then
@@ -527,6 +606,10 @@ subroutine connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
   
   rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
   message = trim(message(1:rc))
+  if(message(1:5) == "error") then
+    worker_id = -1
+    return
+  end if
   read(message,*) reply, state, worker_id, address
   if ( (trim(reply) /= 'connect_reply') .and.                        &
         (trim(state) /= trim(zmq_state)) ) then
@@ -535,7 +618,6 @@ subroutine connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
     print *,  'Address: ', trim(address)
     stop -1
   endif
-  
 end
 
 subroutine disconnect_from_taskserver(zmq_to_qp_run_socket, &
@@ -565,12 +647,16 @@ subroutine disconnect_from_taskserver(zmq_to_qp_run_socket, &
   message = trim(message(1:rc))
   
   read(message,*) reply, state
-  if ( (trim(reply) /= 'disconnect_reply').or.                       &
-        (trim(state) /= zmq_state) ) then
-    print *,  'Unable to disconnect : ', zmq_state
-    print *,  trim(message)
-    stop -1
+  if ((trim(reply) == 'disconnect_reply').and.(trim(state) == trim(zmq_state))) then
+    return
   endif
+  if (trim(message) == 'error No job is running') then
+    return
+  endif
+
+  print *,  'Unable to disconnect : ', trim(zmq_state)
+  print *,  trim(message)
+  stop -1
 
 end
 
@@ -675,6 +761,9 @@ subroutine get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task)
   else if (trim(reply) == 'terminate') then
     task_id = 0
     task = 'terminate'
+  else if (trim(message) == 'error No job is running') then
+    task_id = 0
+    task = 'terminate'
   else
     print *,  'Unable to get the next task'
     print *,  trim(message)
@@ -694,13 +783,7 @@ subroutine end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
   character*(8), external        :: zmq_port
   integer                        :: rc
 
-  rc = f77_zmq_disconnect(zmq_to_qp_run_socket, trim(qp_run_address)//':'//trim(zmq_port(0)))
-!  if (rc /= 0) then
-!    print *,  'f77_zmq_disconnect(zmq_to_qp_run_socket, trim(qp_run_address)//'':''//trim(zmq_port(0)))'
-!    stop 'error'
-!  endif
-
-  rc = f77_zmq_setsockopt(zmq_to_qp_run_socket,ZMQ_LINGER,0,4)
+  rc = f77_zmq_setsockopt(zmq_to_qp_run_socket,ZMQ_LINGER,1000,4)
   if (rc /= 0) then
     stop 'Unable to set ZMQ_LINGER on zmq_to_qp_run_socket'
   endif
@@ -754,3 +837,90 @@ subroutine zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
   endif
 end
 
+
+subroutine wait_for_next_state(state)
+  use f77_zmq
+  implicit none
+
+  character*(64), intent(out)    :: state
+  integer(ZMQ_PTR)               :: zmq_socket_sub
+  integer(ZMQ_PTR), external     :: new_zmq_sub_socket
+  integer                        :: rc
+
+  zmq_socket_sub       = new_zmq_sub_socket()
+  state = 'Waiting'
+  do while(state == "Waiting")
+    rc = f77_zmq_recv( zmq_socket_sub, state, 64, 0)
+    if (rc > 0) then
+      state = trim(state(1:rc))
+    else
+      print *,  'Timeout reached. Stopping'
+      state = "Stopped"
+    end if 
+  end do
+  call end_zmq_sub_socket(zmq_socket_sub)
+end subroutine
+
+
+subroutine wait_for_state(state_wait,state)
+  use f77_zmq
+  implicit none
+  BEGIN_DOC
+! Wait for the ZMQ state to be ready
+  END_DOC
+  character*(64), intent(in)     :: state_wait
+  character*(64), intent(out)    :: state
+  integer(ZMQ_PTR)               :: zmq_socket_sub
+  integer(ZMQ_PTR), external     :: new_zmq_sub_socket
+  integer                        :: rc
+
+  zmq_socket_sub       = new_zmq_sub_socket()
+  state = 'Waiting'
+  do while (trim(state) /= trim(state_wait) .and. trim(state) /= 'Stopped')
+    rc = f77_zmq_recv( zmq_socket_sub, state, 64, 0)
+    if (rc > 0) then
+      state = trim(state(1:rc))
+    else
+      print *,  'Timeout reached. Stopping'
+      state = "Stopped"
+    endif
+  end do
+  call end_zmq_sub_socket(zmq_socket_sub)
+end
+
+
+
+subroutine wait_for_states(state_wait,state,n)
+  use f77_zmq
+  implicit none
+  BEGIN_DOC
+! Wait for the ZMQ state to be ready
+  END_DOC
+  integer, intent(in)            :: n
+  character*(64), intent(in)     :: state_wait(n)
+  character*(64), intent(out)    :: state
+  integer(ZMQ_PTR)               :: zmq_socket_sub
+  integer(ZMQ_PTR), external     :: new_zmq_sub_socket
+  integer                        :: rc, i
+  logical                        :: condition
+
+  zmq_socket_sub       = new_zmq_sub_socket()
+  state = 'Waiting'
+  condition = .True.
+  do while (condition)
+    rc = f77_zmq_recv( zmq_socket_sub, state, 64, 0)
+    if (rc > 0) then
+      state = trim(state(1:rc))
+    else
+      print *,  'Timeout reached. Stopping'
+      state = "Stopped"
+    endif
+    condition = trim(state) /= 'Stopped'
+    do i=1,n
+      condition = condition .and. (trim(state) /= trim(state_wait(i)))
+    enddo
+  end do
+  call end_zmq_sub_socket(zmq_socket_sub)
+end
+
+
diff --git a/tests/bats/cassd.bats b/tests/bats/cassd.bats
new file mode 100644
index 00000000..a21b58ac
--- /dev/null
+++ b/tests/bats/cassd.bats
@@ -0,0 +1,17 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+
+@test "CAS_SD H2O cc-pVDZ" {
+  test_exe cas_sd_selected || skip
+  INPUT=h2o.ezfio
+  qp_edit -c $INPUT
+  ezfio set_file $INPUT
+  ezfio set perturbation do_pt2_end False
+  ezfio set determinants n_det_max 1000
+  qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]" 
+  qp_run cas_sd_selected $INPUT  
+  energy="$(ezfio get cas_sd energy)"
+  eq $energy -76.22213389282479 1.E-5
+}
+
diff --git a/tests/bats/common.bats.sh b/tests/bats/common.bats.sh
new file mode 100644
index 00000000..2aaff591
--- /dev/null
+++ b/tests/bats/common.bats.sh
@@ -0,0 +1,44 @@
+#!/usr/bin/env bats
+
+# floating point number comparison
+# Compare two numbers ($1, $2) with a given precision ($3)
+# If the numbers are not equal, the exit code is 1 else it is 0
+# So we strip the "-", is the abs value of the poor
+function eq() {
+    declare -a diff
+    diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }'))
+    if [[ "${diff[0]}" == "0" ]]
+    then
+       return 0
+    else
+       echo "Test      : " ${BATS_TEST_DESCRIPTION}
+       echo "Error     : " ${diff[1]}
+       echo "Reference : " ${diff[3]}
+       echo "Computed  : " ${diff[2]}
+       exit 1
+    fi
+}
+
+
+#   ___           
+#    |  ._  o _|_ 
+#   _|_ | | |  |_ 
+#                 
+source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh
+TEST_DIR=${QP_ROOT}/tests/work/
+
+mkdir -p "${TEST_DIR}"
+
+cd "${TEST_DIR}" || exit 1
+
+function test_exe() {
+  l_EXE=$(awk "/^$1 / { print \$2 }" < "${QP_ROOT}"/data/executables)
+  l_EXE=$(echo $l_EXE | sed "s|\$QP_ROOT|$QP_ROOT|")
+  if [[ -x "$l_EXE" ]]
+  then
+    return 0
+  else
+    return 127
+  fi
+}
+
diff --git a/tests/bats/convert.bats b/tests/bats/convert.bats
new file mode 100644
index 00000000..a1fbd7ce
--- /dev/null
+++ b/tests/bats/convert.bats
@@ -0,0 +1,27 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+
+#=== Convert
+@test "gamess convert HBO.out" {
+  cp ${QP_ROOT}/tests/input/HBO.out .
+  qp_convert_output_to_ezfio.py HBO.out
+  qp_edit -c HBO.out.ezfio 
+  ezfio set_file HBO.out.ezfio
+  qp_run SCF HBO.out.ezfio 
+  # Check energy
+  energy="$(ezfio get hartree_fock energy)"
+  eq $energy -100.0185822590964 1.e-10
+}
+
+@test "g09 convert H2O.log" {
+  cp ${QP_ROOT}/tests/input/h2o.log .
+  qp_convert_output_to_ezfio.py h2o.log
+  qp_edit -c h2o.log.ezfio 
+  ezfio set_file h2o.log.ezfio
+  qp_run SCF h2o.log.ezfio 
+  # Check energy
+  energy="$(ezfio get hartree_fock energy)"
+  eq $energy -76.0270218704265 1E-10
+}
+
diff --git a/tests/bats/fci.bats b/tests/bats/fci.bats
new file mode 100644
index 00000000..174c8f61
--- /dev/null
+++ b/tests/bats/fci.bats
@@ -0,0 +1,52 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+
+function run_FCI() {
+  thresh=5.e-5
+  test_exe full_ci || skip
+  qp_edit -c $1
+  ezfio set_file $1
+  ezfio set perturbation do_pt2_end True
+  ezfio set determinants n_det_max $2
+  ezfio set davidson threshold_davidson 1.e-10
+
+  qp_run full_ci $1
+  energy="$(ezfio get full_ci energy)"
+  eq $energy $3 $thresh
+  energy_pt2="$(ezfio get full_ci energy_pt2)"
+  eq $energy_pt2 $4 $thresh
+}
+
+function run_FCI_ZMQ() {
+  thresh=5.e-5
+  test_exe full_ci || skip
+  qp_edit -c $1
+  ezfio set_file $1
+  ezfio set perturbation do_pt2_end True
+  ezfio set determinants n_det_max $2
+  ezfio set davidson threshold_davidson 1.e-10
+
+  qp_run fci_zmq $1
+  energy="$(ezfio get full_ci energy)"
+  eq $energy $3 $thresh
+  energy_pt2="$(ezfio get full_ci energy_pt2)"
+  eq $energy_pt2 $4 $thresh
+}
+
+
+
+#=== H2O
+
+@test "qp_set_mo_class H2O cc-pVDZ" {
+  qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
+}
+@test "FCI H2O cc-pVDZ" {
+  run_FCI h2o.ezfio 2000  -0.761255633582109E+02 -0.761258377850042E+02
+}
+
+@test "FCI-ZMQ H2O cc-pVDZ" {
+  run_FCI_ZMQ h2o.ezfio 2000  -0.761255633582109E+02 -0.761258377850042E+02
+}
+
+
diff --git a/tests/bats/foboci.bats b/tests/bats/foboci.bats
new file mode 100644
index 00000000..98255969
--- /dev/null
+++ b/tests/bats/foboci.bats
@@ -0,0 +1,27 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+
+function run_all_1h_1p() {
+  thresh=1.e-6
+  test_exe all_1h_1p || skip
+  qp_edit -c $1
+  ezfio set_file $1
+  ezfio set determinants n_det_max $2
+  ezfio set perturbation pt2_max $3
+  ezfio set davidson threshold_davidson 1.e-10
+
+  qp_run all_1h_1p $1 | tee $1.F1h1p.out
+  energy="$(ezfio get all_singles energy)"
+  eq $energy $4 $thresh
+}
+
+
+#=== DHNO
+
+@test "all_1h_1p DHNO chipman-dzp" {
+  qp_set_mo_class -inact "[1-8]" -act "[9]" -virt "[10-64]" dhno.ezfio 
+  run_all_1h_1p dhno.ezfio 10000 0.0000000001  -130.4466283766202
+}
+
+
diff --git a/tests/bats/hf.bats b/tests/bats/hf.bats
new file mode 100644
index 00000000..e280c986
--- /dev/null
+++ b/tests/bats/hf.bats
@@ -0,0 +1,52 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+
+function run_init() {
+  cp "${QP_ROOT}/tests/input/$1" .
+  qp_create_ezfio_from_xyz $1 -o $3 $2
+  qp_edit -c $3
+}
+
+
+function run_HF() {
+  thresh=1.e-7
+  test_exe SCF || skip
+  qp_edit -c $1
+  ezfio set_file $1
+  ezfio set hartree_fock thresh_scf 1.e-11
+  qp_run SCF $1
+  energy="$(ezfio get hartree_fock energy)"
+  eq $energy $2 $thresh
+}
+
+
+
+#=== DHNO
+@test "init DHNO chipman-dzp" {
+  run_init dhno.xyz "-b chipman-dzp -m 2" dhno.ezfio
+}
+
+@test "SCF DHNO chipman-dzp" {
+  run_HF  dhno.ezfio  -130.4278777822   
+}
+
+#=== HBO
+@test "init HBO STO-3G" {
+  run_init HBO.xyz "-b STO-3G" hbo.ezfio
+}
+
+@test "SCF HBO STO-3G" {
+  run_HF  hbo.ezfio  -98.8251985678084 
+}
+
+
+#=== H2O
+@test "init H2O cc-pVDZ" {
+  run_init h2o.xyz "-b cc-pvdz" h2o.ezfio
+}
+
+@test "SCF H2O cc-pVDZ" {
+  run_HF  h2o.ezfio  -0.760270218692179E+02
+}
+
diff --git a/tests/bats/mrcepa0.bats b/tests/bats/mrcepa0.bats
new file mode 100644
index 00000000..8b56c606
--- /dev/null
+++ b/tests/bats/mrcepa0.bats
@@ -0,0 +1,70 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+
+#=== H2O
+@test "MRCC-lambda H2O cc-pVDZ" {
+  INPUT=h2o.ezfio
+  EXE=mrcc
+  test_exe $EXE || skip
+  qp_edit -c $INPUT  
+  ezfio set_file $INPUT
+  ezfio set determinants threshold_generators 1.
+  ezfio set determinants threshold_selectors  1.
+  ezfio set determinants read_wf True
+  ezfio set mrcepa0 lambda_type 1
+  ezfio set mrcepa0 n_it_max_dressed_ci 3
+  qp_run $EXE $INPUT  
+  energy="$(ezfio get mrcepa0 energy)"
+  eq $energy -76.22903276183061 1.e-4
+}
+
+@test "MRCC H2O cc-pVDZ" {
+  INPUT=h2o.ezfio
+  EXE=mrcc
+  test_exe $EXE || skip
+  qp_edit -c $INPUT  
+  ezfio set_file $INPUT
+  ezfio set determinants threshold_generators 1.
+  ezfio set determinants threshold_selectors  1.
+  ezfio set determinants read_wf True
+  ezfio set determinants read_wf True
+  ezfio set mrcepa0 lambda_type 0
+  ezfio set mrcepa0 n_it_max_dressed_ci 3
+  qp_run $EXE $INPUT  
+  energy="$(ezfio get mrcepa0 energy)"
+  eq $energy -76.22899302846875 1.e-4
+}
+
+@test "MRSC2 H2O cc-pVDZ" {
+  INPUT=h2o.ezfio
+  EXE=mrsc2
+  test_exe $EXE || skip
+  qp_edit -c $INPUT  
+  ezfio set_file $INPUT
+  ezfio set determinants threshold_generators 1.
+  ezfio set determinants threshold_selectors  1.
+  ezfio set determinants read_wf True
+  ezfio set mrcepa0 lambda_type 0
+  ezfio set mrcepa0 n_it_max_dressed_ci 3
+  qp_run $EXE $INPUT  
+  energy="$(ezfio get mrcepa0 energy)"
+  eq $energy -76.22647345292708 1.e-4
+}
+
+@test "MRCEPA0 H2O cc-pVDZ" {
+  INPUT=h2o.ezfio
+  EXE=mrcepa0
+  test_exe $EXE || skip
+  qp_edit -c $INPUT  
+  ezfio set_file $INPUT
+  ezfio set determinants threshold_generators 1.
+  ezfio set determinants threshold_selectors  1.
+  ezfio set determinants read_wf True
+  ezfio set mrcepa0 lambda_type 0
+  ezfio set mrcepa0 n_it_max_dressed_ci 3
+  qp_run $EXE $INPUT  
+  energy="$(ezfio get mrcepa0 energy)"
+  eq $energy -76.23199784430074 1.e-4
+}
+
diff --git a/tests/bats/pseudo.bats b/tests/bats/pseudo.bats
new file mode 100644
index 00000000..8cccf229
--- /dev/null
+++ b/tests/bats/pseudo.bats
@@ -0,0 +1,53 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+
+function run_init() {
+  cp "${QP_ROOT}/tests/input/$1" .
+  qp_create_ezfio_from_xyz $1 -o $3 $2
+  qp_edit -c $3
+}
+
+
+function run_HF() {
+  thresh=1.e-7
+  test_exe SCF || skip
+  qp_edit -c $1
+  ezfio set_file $1
+  ezfio set hartree_fock thresh_scf 1.e-11
+  qp_run SCF $1
+  energy="$(ezfio get hartree_fock energy)"
+  eq $energy $2 $thresh
+}
+
+
+function run_FCI_ZMQ() {
+  thresh=5.e-5
+  test_exe full_ci || skip
+  qp_edit -c $1
+  ezfio set_file $1
+  ezfio set perturbation do_pt2_end True
+  ezfio set determinants n_det_max $2
+  ezfio set davidson threshold_davidson 1.e-10
+
+  qp_run fci_zmq $1
+  energy="$(ezfio get full_ci energy)"
+  eq $energy $3 $thresh
+  energy_pt2="$(ezfio get full_ci energy_pt2)"
+  eq $energy_pt2 $4 $thresh
+}
+
+#=== H2O Pseudo
+@test "init H2O VDZ pseudo" {
+  run_init h2o.xyz "-p bfd -b vdz-bfd" h2o_pseudo.ezfio
+}
+
+@test "SCF H2O VDZ pseudo" {
+  run_HF  h2o_pseudo.ezfio  -16.9483703905461
+}
+
+@test "FCI H2O VDZ pseudo" {
+  qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
+  run_FCI_ZMQ h2o_pseudo.ezfio 2000    -0.170399597228904E+02 -0.170400168816800E+02
+}
+
diff --git a/tests/bats/qp.bats b/tests/bats/qp.bats
deleted file mode 100644
index 78ed973d..00000000
--- a/tests/bats/qp.bats
+++ /dev/null
@@ -1,205 +0,0 @@
-#!/usr/bin/env bats
-
-#                
-#   |\/| o  _  _ 
-#   |  | | _> (_ 
-#                
-# floating point number comparison
-# Compare two numbers ($1, $2) with a given precision ($3)
-# If the numbers are not equal, the exit code is 1 else it is 0
-# So we strip the "-", is the abs value of the poor
-function eq() {
-    declare -a diff
-    diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }'))
-    if [[ "${diff[0]}" == "0" ]]
-    then
-       return 0
-    else
-       echo "Test      : " ${BATS_TEST_DESCRIPTION}
-       echo "Error     : " ${diff[1]}
-       echo "Reference : " ${diff[3]}
-       echo "Computed  : " ${diff[2]}
-       exit 1
-    fi
-}
-
-
-#   ___           
-#    |  ._  o _|_ 
-#   _|_ | | |  |_ 
-#                 
-source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh
-TEST_DIR=${QP_ROOT}/tests/work/
-
-mkdir -p "${TEST_DIR}"
-
-cd "${TEST_DIR}" || exit 1
-
-function run_init() {
-  cp "${QP_ROOT}/tests/input/$1" .
-  qp_create_ezfio_from_xyz $1 -o $3 $2 
-  qp_edit -c $3
-}
-
-function test_exe() {
-  EXE=$(awk "/^$1 / { print \$2 }" < "${QP_ROOT}"/data/executables)
-  EXE=$(echo $EXE | sed "s|\$QP_ROOT|$QP_ROOT|")
-  if [[ -x "$EXE" ]]
-  then
-    return 0
-  else
-    return 127
-  fi
-}
-
-function run_HF() {
-  thresh=1.e-7
-  test_exe SCF || skip
-  ezfio set_file $1
-  ezfio set hartree_fock thresh_scf 1.e-11
-  qp_run SCF $1 
-  energy="$(ezfio get hartree_fock energy)"
-  eq $energy $2 $thresh
-}
-
-function run_FCI() {
-  thresh=5.e-5
-  test_exe full_ci || skip
-  ezfio set_file $1
-  ezfio set perturbation do_pt2_end True
-  ezfio set determinants n_det_max $2
-  ezfio set determinants threshold_davidson 1.e-10
-
-  qp_run full_ci $1 
-  energy="$(ezfio get full_ci energy)"
-  eq $energy $3 $thresh
-  energy_pt2="$(ezfio get full_ci energy_pt2)"
-  eq $energy_pt2 $4 $thresh
-}
-
-function run_all_1h_1p() {
-  thresh=1.e-6
-  test_exe all_1h_1p || skip
-  ezfio set_file $1
-  ezfio set determinants n_det_max $2
-  ezfio set perturbation pt2_max $3
-  ezfio set determinants threshold_davidson 1.e-10
-
-  qp_run all_1h_1p $1 | tee $1.F1h1p.out
-  energy="$(ezfio get all_singles energy)"
-  eq $energy $4 $thresh
-}
-
-#   ___             
-#    |  _   _ _|_   
-#    | (/_ _>  |_   
-#                   
-
-
-#=== DHNO
-@test "init DHNO chipman-dzp" {
-  run_init dhno.xyz "-b chipman-dzp -m 2" dhno.ezfio
-}
-
-@test "SCF DHNO chipman-dzp" {
-  run_HF  dhno.ezfio  -130.4278777822   
-}
-
-@test "all_1h_1p DHNO chipman-dzp" {
-  qp_set_mo_class -inact "[1-8]" -act "[9]" -virt "[10-64]" dhno.ezfio 
-  run_all_1h_1p dhno.ezfio 10000 0.0000000001  -130.4466283766202
-}
-
-#=== HBO
-@test "init HBO STO-3G" {
-  run_init HBO.xyz "-b STO-3G" hbo.ezfio
-}
-
-@test "SCF HBO STO-3G" {
-  run_HF  hbo.ezfio  -98.8251985678084 
-}
-
-
-#=== H2O
-@test "init H2O cc-pVDZ" {
-  run_init h2o.xyz "-b cc-pvdz" h2o.ezfio
-}
-
-@test "SCF H2O cc-pVDZ" {
-  run_HF  h2o.ezfio  -0.760270218692179E+02
-}
-
-@test "FCI H2O cc-pVDZ" {
-  qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
-  run_FCI h2o.ezfio 2000  -0.761255633582109E+02 -0.761258377850042E+02
-}
-
-@test "CAS_SD H2O cc-pVDZ" {
-  test_exe cas_sd_selected || skip
-  INPUT=h2o.ezfio
-  ezfio set_file $INPUT
-  ezfio set perturbation do_pt2_end False
-  ezfio set determinants n_det_max 1000
-  qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]" 
-  qp_run cas_sd_selected $INPUT  
-  energy="$(ezfio get cas_sd energy)"
-  eq $energy -0.762219854008117E+02 1.E-5
-}
-
-@test "MRCC H2O cc-pVDZ" {
-  test_exe mrcc_cassd || skip
-  INPUT=h2o.ezfio
-  ezfio set_file $INPUT
-  ezfio set determinants threshold_generators 1.
-  ezfio set determinants threshold_selectors  1.
-  ezfio set determinants read_wf True
-  qp_run mrcc_cassd $INPUT  
-  energy="$(ezfio get mrcc_cassd energy)"
-  eq $energy -76.2288648023833  1.e-4
-  
-}
-
-
-#=== H2O Pseudo
-@test "init H2O VDZ pseudo" {
-  run_init h2o.xyz "-p bfd -b vdz-bfd" h2o_pseudo.ezfio
-}
-
-@test "SCF H2O VDZ pseudo" {
-  run_HF  h2o_pseudo.ezfio  -16.9483703905461
-}
-
-@test "FCI H2O VDZ pseudo" {
-  qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
-  run_FCI h2o_pseudo.ezfio 2000    -0.170399597228904E+02 -0.170400168816800E+02
-}
-
-#=== Convert
-@test "gamess convert HBO.out" {
-  cp ${QP_ROOT}/tests/input/HBO.out .
-  qp_convert_output_to_ezfio.py HBO.out
-  ezfio set_file HBO.out.ezfio
-  qp_run SCF HBO.out.ezfio 
-  # Check energy
-  energy="$(ezfio get hartree_fock energy)"
-  eq $energy -100.0185822590964 1.e-10
-}
-
-@test "g09 convert H2O.log" {
-  cp ${QP_ROOT}/tests/input/h2o.log .
-  qp_convert_output_to_ezfio.py h2o.log
-  ezfio set_file h2o.log.ezfio
-  qp_run SCF h2o.log.ezfio 
-  # Check energy
-  energy="$(ezfio get hartree_fock energy)"
-  eq $energy -76.0270218704265 1E-10
-}
-
-
-# TODO N_int = 1,2,3,4,5
-# TODO mod(64) MOs
-# TODO All G2 SCF energies
-# TODO Long and short tests
-# TODO MP2
-# TODO CISD_selected
-
diff --git a/tests/bats_to_sh.py b/tests/bats_to_sh.py
index 2c6b4a05..8feb9272 100755
--- a/tests/bats_to_sh.py
+++ b/tests/bats_to_sh.py
@@ -1,6 +1,8 @@
 #!/usr/bin/env python
 
-with open('bats/qp.bats','r') as f:
+import sys
+
+with open(sys.argv[1],'r') as f:
   raw_data = f.read()
 
 output = []
diff --git a/tests/run_tests.sh b/tests/run_tests.sh
index 2436c60c..4664ce82 100755
--- a/tests/run_tests.sh
+++ b/tests/run_tests.sh
@@ -1,18 +1,39 @@
 #!/bin/bash
 
+LIST="
+
+convert.bats
+hf.bats
+foboci.bats
+pseudo.bats
+fci.bats
+cassd.bats
+mrcepa0.bats
+
+"
+
+
 export QP_PREFIX="timeout -s 9 300"
 export QP_TASK_DEBUG=1
 
-BATS_FILE=bats/qp.bats 
-
 rm -rf work output
 
-if [[ "$1" == "-v" ]]
-then
-  echo "Verbose mode"
-  ./bats_to_sh.py $BATS_FILE | bash
-else
-  bats $BATS_FILE
-fi
+
+for BATS_FILE in $LIST
+do
+  echo
+  echo "-~-~-~-~-~-~"
+  echo
+  echo "Running tests for ${BATS_FILE%.bats}"
+  echo
+  BATS_FILE=bats/$BATS_FILE
+  if [[ "$1" == "-v" ]]
+  then
+    echo "Verbose mode"
+    ./bats_to_sh.py $BATS_FILE | bash
+  else
+    bats $BATS_FILE
+  fi
+done