Merge branch 'scemama-master'

README.md

@@ -82,11 +82,11 @@ If you have set the `--developement` flag you can go in any module directory and
 
 ### 4) Compiling the OCaml
 
-    make -C ocaml
+    make -C $QP_ROOT/ocaml
 
 ### 5) Testing if all is ok
 
-    cd tests ; bats bats/qp.bats 
+    cd tests ; ./run_tests.sh
 
 
 
@@ -137,10 +137,6 @@ interface: ezfio
 
 #FAQ
 
-### Opam error: cryptokit
-
-You need to install `gmp-dev`.
-
 ### Error: ezfio_* is already defined.
 
 #### Why ?
@@ -166,5 +162,5 @@ It's caused when we call the DGEMM routine of LAPACK.
 
 ##### Fix
 
-Set `ulimit -s unlimited`, before runing `qp_run`. It seem to fix the problem.
+Set `ulimit -s unlimited`, before runing `qp_run`. It seems to fix the problem.
 

configure

@@ -102,7 +102,7 @@ curl = Info(
     default_path=join(QP_ROOT_BIN, "curl"))
 
 zlib = Info(
-    url='http://www.zlib.net/zlib-1.2.11.tar.gz',
+    url='http://www.zlib.net/fossils/zlib-1.2.10.tar.gz',
     description=' zlib',
     default_path=join(QP_ROOT_LIB, "libz.a"))
 

ocaml/Basis.ml

@@ -36,9 +36,11 @@ let read_element in_channel at_number element =
 
 
 
-let to_string_general ~fmt ~atom_sep b =
+let to_string_general ~fmt ~atom_sep ?ele_array b =
   let new_nucleus n = 
-    Printf.sprintf "Atom %d" n
+    match ele_array with
+    | None -> Printf.sprintf "Atom %d" n
+    | Some x -> Printf.sprintf "%s" (Element.to_string x.(n-1))
   in
   let rec do_work accu current_nucleus = function
   | [] -> List.rev accu
@@ -56,12 +58,12 @@ let to_string_general ~fmt ~atom_sep b =
   do_work [new_nucleus 1] 1 b
   |> String.concat ~sep:"\n"
 
-let to_string_gamess =
-    to_string_general ~fmt:Gto.Gamess ~atom_sep:""
+let to_string_gamess ?ele_array =
+    to_string_general ?ele_array ~fmt:Gto.Gamess ~atom_sep:""
 
-let to_string_gaussian b =
+let to_string_gaussian ?ele_array b =
   String.concat ~sep:"\n"
-  [ to_string_general ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ]
+  [ to_string_general ?ele_array ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ]
 
 let to_string ?(fmt=Gto.Gamess) =
   match fmt with

ocaml/Basis.mli

@@ -14,7 +14,7 @@ val read_element :
   in_channel -> Nucl_number.t -> Element.t -> (Gto.t * Nucl_number.t) list
 
 (** Convert the basis to a string *)
-val to_string : ?fmt:Gto.fmt -> (Gto.t * Nucl_number.t) list -> string
+val to_string : ?fmt:Gto.fmt -> ?ele_array:Element.t array -> (Gto.t * Nucl_number.t) list -> string
 
 (** Convert the basis to an MD5 hash *)
 val to_md5 :  (Gto.t * Nucl_number.t) list -> MD5.t

ocaml/Makefile

@@ -13,6 +13,7 @@ LIBS=
 PKGS=
 OCAMLCFLAGS="-g -warn-error A"
 OCAMLBUILD=ocamlbuild -j 0 -syntax camlp4o -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) 
+MLLFILES=$(wildcard *.mll) 
 MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml Input_auto_generated.ml qp_edit.ml 
 MLIFILES=$(wildcard *.mli) git
 ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml))

ocaml/Message.ml

@@ -110,7 +110,7 @@ module Disconnect_msg : sig
   { client_id: Id.Client.t ;
     state: State.t ;
   }
-  val create : state:string -> client_id:string -> t
+  val create : state:string -> client_id:int -> t
   val to_string : t -> string
 end = struct
   type t = 
@@ -118,7 +118,7 @@ end = struct
     state: State.t ;
   }
   let create ~state ~client_id = 
-    { client_id = Id.Client.of_string client_id ; state = State.of_string state }
+    { client_id = Id.Client.of_int client_id ; state = State.of_string state }
   let to_string x =
     Printf.sprintf "disconnect %s %d"
       (State.to_string x.state)
@@ -150,18 +150,18 @@ end
 module AddTask_msg : sig
   type t = 
   { state: State.t;
-    task:  string;
+    tasks:  string list;
   }
-  val create : state:string -> task:string -> t
+  val create : state:string -> tasks:string list -> t
   val to_string : t -> string
 end = struct
   type t = 
   { state: State.t;
-    task:  string;
+    tasks:  string list;
   }
-  let create ~state ~task = { state = State.of_string state ; task }
+  let create ~state ~tasks = { state = State.of_string state ; tasks }
   let to_string x =
-    Printf.sprintf "add_task %s %s" (State.to_string x.state) x.task 
+    Printf.sprintf "add_task %s %s" (State.to_string x.state) (String.concat ~sep:"|" x.tasks)
 end
 
 
@@ -182,44 +182,44 @@ end
 module DelTask_msg : sig
   type t = 
   { state:  State.t;
-    task_id:  Id.Task.t
+    task_ids:  Id.Task.t list
   }
-  val create : state:string -> task_id:string -> t
+  val create : state:string -> task_ids:int list -> t
   val to_string : t -> string
 end = struct
   type t = 
   { state:  State.t;
-    task_id:  Id.Task.t
+    task_ids:  Id.Task.t list
   }
-  let create ~state ~task_id =
+  let create ~state ~task_ids =
     { state = State.of_string state ; 
-      task_id = Id.Task.of_string task_id
+      task_ids = List.map ~f:Id.Task.of_int task_ids
     }
   let to_string x =
-    Printf.sprintf "del_task %s %d" 
+    Printf.sprintf "del_task %s %s" 
       (State.to_string x.state)
-      (Id.Task.to_int x.task_id)
+      (String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids)
 end
 
 
 (** DelTaskReply : Reply to the DelTask message *)
 module DelTaskReply_msg : sig
   type t  
-  val create : task_id:Id.Task.t -> more:bool -> t
+  val create : task_ids:Id.Task.t list -> more:bool -> t
   val to_string : t -> string
 end = struct
   type t = {
-    task_id : Id.Task.t ;
+    task_ids : Id.Task.t list;
     more    : bool;
   }
-  let create ~task_id ~more = { task_id ; more }
+  let create ~task_ids ~more = { task_ids ; more }
   let to_string x =
     let more = 
       if x.more then "more"
       else "done"
     in
-    Printf.sprintf "del_task_reply %s %d" 
-     more (Id.Task.to_int x.task_id) 
+    Printf.sprintf "del_task_reply %s %s" 
+     more (String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids) 
 end
 
 
@@ -230,7 +230,7 @@ module GetTask_msg : sig
   { client_id: Id.Client.t ;
     state: State.t ;
   }
-  val create : state:string -> client_id:string -> t
+  val create : state:string -> client_id:int -> t
   val to_string : t -> string
 end = struct
   type t = 
@@ -238,7 +238,7 @@ end = struct
     state: State.t ;
   }
   let create ~state ~client_id = 
-    { client_id = Id.Client.of_string client_id ; state = State.of_string state }
+    { client_id = Id.Client.of_int client_id ; state = State.of_string state }
   let to_string x =
     Printf.sprintf "get_task %s %d"
       (State.to_string x.state)
@@ -269,14 +269,14 @@ module GetPsi_msg : sig
   type t = 
   { client_id: Id.Client.t ;
   }
-  val create : client_id:string -> t
+  val create : client_id:int -> t
   val to_string : t -> string
 end = struct
   type t = 
   { client_id: Id.Client.t ;
   }
   let create ~client_id = 
-    { client_id = Id.Client.of_string client_id }
+    { client_id = Id.Client.of_int client_id }
   let to_string x =
     Printf.sprintf "get_psi %d"
       (Id.Client.to_int x.client_id)
@@ -365,14 +365,14 @@ module PutPsi_msg : sig
     n_det_selectors  : Strictly_positive_int.t option;
     psi       :  Psi.t option }
   val create : 
-     client_id:string ->
-     n_state:string ->
-     n_det:string ->
-     psi_det_size:string ->
+     client_id:int ->
+     n_state:int ->
+     n_det:int ->
+     psi_det_size:int ->
      psi_det:string option ->
      psi_coef:string option ->
-     n_det_generators: string option -> 
-     n_det_selectors:string option ->
+     n_det_generators: int option -> 
+     n_det_selectors:int option ->
      energy:string option -> t
   val to_string_list : t -> string list
   val to_string : t -> string 
@@ -388,20 +388,17 @@ end = struct
   let create ~client_id ~n_state ~n_det ~psi_det_size ~psi_det ~psi_coef 
     ~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 ,
-       Int.of_string n_det
-       |> Strictly_positive_int.of_int ,
-       Int.of_string psi_det_size
-       |> Strictly_positive_int.of_int
+       Strictly_positive_int.of_int n_state,
+       Strictly_positive_int.of_int n_det,
+       Strictly_positive_int.of_int psi_det_size
     in
     assert (Strictly_positive_int.to_int psi_det_size >=
       Strictly_positive_int.to_int n_det);
     let n_det_generators, n_det_selectors  =
       match n_det_generators, n_det_selectors  with
       | Some x, Some y -> 
-         Some (Strictly_positive_int.of_int @@ Int.of_string x), 
-         Some (Strictly_positive_int.of_int @@ Int.of_string y)
+         Some (Strictly_positive_int.of_int x), 
+         Some (Strictly_positive_int.of_int y)
       | _ -> None, None
     in
     let psi =
@@ -411,7 +408,7 @@ end = struct
           ~psi_coef ~n_det_generators ~n_det_selectors ~energy)
       | _ -> None
     in
-    { client_id = Id.Client.of_string client_id ;
+    { client_id = Id.Client.of_int client_id ;
       n_state ; n_det ; psi_det_size ; n_det_generators ;
       n_det_selectors ; psi }
 
@@ -463,48 +460,48 @@ module TaskDone_msg : sig
   type t =
     { client_id: Id.Client.t ;
       state:     State.t ;
-      task_id:   Id.Task.t ;
+      task_ids:  Id.Task.t list ;
     }
-  val create : state:string -> client_id:string -> task_id:string -> t
+  val create : state:string -> client_id:int -> task_ids:int list -> t
   val to_string : t -> string
 end = struct
   type t =
   { client_id: Id.Client.t ;
     state: State.t ;
-    task_id:  Id.Task.t;
+    task_ids:  Id.Task.t list;
   }
-  let create ~state ~client_id ~task_id = 
-    { client_id = Id.Client.of_string client_id ; 
+  let create ~state ~client_id ~task_ids = 
+    { client_id = Id.Client.of_int client_id ; 
       state = State.of_string state ;
-      task_id  = Id.Task.of_string task_id;
+      task_ids  = List.map ~f:Id.Task.of_int task_ids;
     }
 
   let to_string x =
-    Printf.sprintf "task_done %s %d %d"
+    Printf.sprintf "task_done %s %d %s"
       (State.to_string x.state)
       (Id.Client.to_int x.client_id)
-      (Id.Task.to_int x.task_id)
+      (String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids)
 end
 
 (** Terminate *)
 module Terminate_msg : sig
   type t 
-  val create : unit -> t
+  val create : t
   val to_string : t -> string
 end = struct
   type t = Terminate
-  let create () = Terminate
+  let create = Terminate
   let to_string x = "terminate"
 end
 
 (** OK *)
 module Ok_msg : sig
   type t 
-  val create : unit -> t
+  val create : t
   val to_string : t -> string
 end = struct
   type t = Ok
-  let create () = Ok
+  let create = Ok
   let to_string x = "ok"
 end
 
@@ -551,45 +548,45 @@ type t =
 
 
 let of_string s = 
-  let l =
-    String.split ~on:' ' s
-    |> List.filter ~f:(fun x -> (String.strip x) <> "")
-    |> List.map ~f:String.lowercase
-  in
-  match l with
-  | "add_task"   :: state :: task ->
-       AddTask (AddTask_msg.create ~state ~task:(String.concat ~sep:" " task) )
-  | "del_task"   :: state :: task_id :: [] ->
-       DelTask (DelTask_msg.create ~state ~task_id)
-  | "get_task"   :: state :: client_id :: [] ->
-       GetTask (GetTask_msg.create ~state ~client_id)
-  | "task_done"  :: state :: client_id :: task_id :: [] ->
-       TaskDone (TaskDone_msg.create ~state ~client_id ~task_id)
-  | "disconnect" :: state :: client_id :: [] ->
-       Disconnect (Disconnect_msg.create ~state ~client_id)
-  | "connect"    :: t :: [] -> 
-       Connect (Connect_msg.create t)
-  | "new_job"    :: state :: push_address_tcp :: push_address_inproc :: [] -> 
-       Newjob (Newjob_msg.create push_address_tcp push_address_inproc state)
-  | "end_job"    :: state :: [] -> 
-       Endjob (Endjob_msg.create state)
-  | "terminate"  :: [] ->
-       Terminate (Terminate_msg.create () )
-  | "get_psi"    :: client_id :: [] ->
-       GetPsi   (GetPsi_msg.create ~client_id)
-  | "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 ~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 ~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"
+  let open Message_lexer in
+    match parse s with
+    | AddTask_  { state ; tasks } -> 
+        AddTask (AddTask_msg.create ~state ~tasks)
+    | DelTask_  { state ; task_ids } ->
+        DelTask (DelTask_msg.create ~state ~task_ids)
+    | GetTask_  { state ; client_id } ->
+        GetTask (GetTask_msg.create ~state ~client_id)
+    | TaskDone_ { state ; task_ids ; client_id } ->
+        TaskDone (TaskDone_msg.create ~state ~client_id ~task_ids)
+    | Disconnect_ { state ; client_id } ->
+        Disconnect (Disconnect_msg.create ~state ~client_id)
+    | Connect_ socket ->
+        Connect (Connect_msg.create socket)
+    | NewJob_ { state ; push_address_tcp ; push_address_inproc } ->
+        Newjob (Newjob_msg.create push_address_tcp push_address_inproc state)
+    | EndJob_ state  ->
+        Endjob (Endjob_msg.create state)
+    | GetPsi_ client_id ->
+        GetPsi (GetPsi_msg.create ~client_id)
+    | PutPsi_ { client_id ; n_state ; n_det ; psi_det_size ; n_det_generators ; n_det_selectors } ->
+      begin
+        match n_det_selectors, n_det_generators with
+        | Some s, Some g -> 
+            PutPsi (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size
+                  ~n_det_generators:(Some g) ~n_det_selectors:(Some s)
+                  ~psi_det:None ~psi_coef:None ~energy:None )
+        | _ ->
+            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 ~energy:None )
+      end
+    | Terminate_  -> Terminate (Terminate_msg.create )
+    | SetWaiting_ -> SetWaiting
+    | SetStopped_ -> SetStopped
+    | SetRunning_ -> SetRunning
+    | Ok_ -> Ok (Ok_msg.create)
+    | Error_ m -> Error (Error_msg.create m)
+  
     
 
 let to_string = function

ocaml/Message_lexer.mll

@@ -0,0 +1,265 @@
+{
+
+type kw_type = 
+    | TEXT     of string
+    | WORD     of string
+    | INTEGER  of int
+    | FLOAT    of float
+    | NONE
+    | ADD_TASK 
+    | DEL_TASK 
+    | GET_TASK 
+    | TASK_DONE
+    | DISCONNECT
+    | CONNECT
+    | NEW_JOB
+    | END_JOB
+    | TERMINATE
+    | GET_PSI
+    | PUT_PSI
+    | OK
+    | ERROR
+    | SET_STOPPED
+    | SET_RUNNING
+    | SET_WAITING
+
+type state_tasks            = { state : string ; tasks            : string list ; }
+type state_taskids          = { state : string ; task_ids         : int list   ; }
+type state_taskids_clientid = { state : string ; task_ids         : int list   ; client_id : int    ; }
+type state_clientid         = { state : string ; client_id        : int    ; }
+type state_tcp_inproc       = { state : string ; push_address_tcp : string ; push_address_inproc : string ; }
+type psi = { client_id: int ; n_state: int ; n_det: int ; psi_det_size: int ; 
+  n_det_generators: int option ; n_det_selectors: int option }
+
+type msg =
+    | AddTask_    of state_tasks
+    | DelTask_    of state_taskids
+    | GetTask_    of state_clientid
+    | TaskDone_   of state_taskids_clientid
+    | Disconnect_ of state_clientid
+    | Connect_    of string
+    | NewJob_     of state_tcp_inproc
+    | EndJob_     of string
+    | Terminate_
+    | GetPsi_     of int
+    | PutPsi_     of psi
+    | Ok_
+    | Error_      of string 
+    | SetStopped_
+    | SetRunning_ 
+    | SetWaiting_ 
+}
+
+let word = [^' ' '\t' '\n']+
+let text = [^ ' ' '|']+[^ '|']+
+let integer  = ['0'-'9']+ 
+let real = '-'? integer '.' integer (['e' 'E'] '-'? integer)? 
+
+let white = [' ' '\t']+
+
+
+rule get_text = parse
+  | text    as t   { TEXT t }
+  | eof            { TERMINATE }
+  | _              { NONE }
+
+and get_int = parse
+  | integer as i   { INTEGER (int_of_string i) }
+  | eof            { TERMINATE }
+  | _              { NONE }
+
+and get_word = parse
+  | word    as w   { WORD w }
+  | eof            { TERMINATE }
+  | _              { NONE }
+
+and kw = parse
+  | "add_task"     { ADD_TASK }
+  | "del_task"     { DEL_TASK }
+  | "get_task"     { GET_TASK }
+  | "task_done"    { TASK_DONE }
+  | "disconnect"   { DISCONNECT }
+  | "connect"      { CONNECT }
+  | "new_job"      { NEW_JOB }
+  | "end_job"      { END_JOB }
+  | "terminate"    { TERMINATE }
+  | "get_psi"      { GET_PSI }
+  | "put_psi"      { PUT_PSI }
+  | "ok"           { OK }
+  | "error"        { ERROR }
+  | "set_stopped"  { SET_STOPPED }
+  | "set_running"  { SET_RUNNING }
+  | "set_waiting"  { SET_WAITING }
+  | _              { NONE }
+
+
+{
+  let rec read_text ?(accu=[]) lexbuf =
+    let token =
+      get_text lexbuf
+    in
+    match token with
+    | TEXT t -> read_text ~accu:(t::accu) lexbuf
+    | TERMINATE -> List.rev accu 
+    | NONE -> read_text ~accu lexbuf
+    | _ -> failwith "Error in MessageLexer (2)"
+
+  and read_word lexbuf =
+    let token =
+      get_word lexbuf
+    in
+    match token with
+    | WORD w -> w
+    | NONE -> read_word lexbuf
+    | _ -> failwith "Error in MessageLexer (3)"
+
+  and read_int lexbuf =
+    let token =
+      get_int lexbuf
+    in
+    match token with
+    | INTEGER i -> i
+    | NONE -> read_int lexbuf
+    | _ -> failwith "Error in MessageLexer (4)"
+
+  and read_ints ?(accu=[]) lexbuf =
+    let token =
+      get_int lexbuf
+    in
+    match token with
+    | INTEGER i -> read_ints ~accu:(i::accu) lexbuf
+    | TERMINATE -> List.rev accu
+    | NONE -> read_ints ~accu lexbuf
+    | _ -> failwith "Error in MessageLexer (4)"
+
+  and parse_rec lexbuf =
+    let token =
+      kw lexbuf
+    in
+    match token with
+    | ADD_TASK -> 
+        let state = read_word lexbuf in
+        let tasks  = read_text lexbuf in
+        AddTask_ { state ; tasks }
+
+    | DEL_TASK ->
+        let state    = read_word lexbuf in  
+        let task_ids = read_ints lexbuf in
+        DelTask_ { state ; task_ids }
+ 
+    | GET_TASK ->
+        let state   = read_word lexbuf in  
+        let client_id = read_int lexbuf in
+        GetTask_ { state ; client_id }
+ 
+    | TASK_DONE ->
+        let state     = read_word lexbuf in  
+        let client_id = read_int  lexbuf in
+        let task_ids  = read_ints lexbuf in
+        TaskDone_ { state ; task_ids ; client_id }
+ 
+    | DISCONNECT ->
+        let state     = read_word lexbuf in  
+        let client_id = read_int lexbuf in
+        Disconnect_ { state ; client_id }
+ 
+    | GET_PSI ->
+        let client_id = read_int lexbuf in
+        GetPsi_ client_id
+ 
+    | PUT_PSI ->
+        let client_id    = read_int lexbuf in
+        let n_state      = read_int lexbuf in
+        let n_det        = read_int lexbuf in
+        let psi_det_size = read_int lexbuf in
+        let n_det_generators, n_det_selectors = 
+          try
+            (Some (read_int lexbuf), Some (read_int lexbuf))
+          with (Failure _) -> (None, None)
+        in
+        PutPsi_ { client_id ; n_state ; n_det ; psi_det_size ; n_det_generators ; n_det_selectors }
+ 
+    | CONNECT ->
+        let socket    = read_word lexbuf in  
+        Connect_ socket
+ 
+    | NEW_JOB ->
+        let state               = read_word lexbuf in
+        let push_address_tcp    = read_word lexbuf in
+        let push_address_inproc = read_word lexbuf in
+        NewJob_ { state ; push_address_tcp ; push_address_inproc }
+ 
+    | END_JOB ->
+        let state  = read_word lexbuf in  
+        EndJob_ state
+ 
+    | ERROR       ->
+        let message = List.hd (read_text lexbuf) in
+        Error_ message
+
+    | OK          -> Ok_
+    | SET_WAITING -> SetWaiting_
+    | SET_RUNNING -> SetRunning_
+    | SET_STOPPED -> SetStopped_
+    | TERMINATE   -> Terminate_
+    | NONE        -> parse_rec lexbuf
+    | _ -> failwith "Error in MessageLexer"
+
+  let parse message = 
+    let lexbuf =
+      Lexing.from_string message
+    in
+    parse_rec lexbuf
+
+
+  let debug () =
+    let l = [
+      "add_task  state_pouet  Task pouet zob" ;
+      "add_task  state_pouet  Task pouet zob |Task2 zob | Task3 prout" ;
+      "del_task  state_pouet  12345" ;
+      "del_task  state_pouet  12345 | 6789 | 10 | 11" ;
+      "get_task  state_pouet  12" ;
+      "task_done state_pouet  12 12345";
+      "task_done state_pouet  12 12345 | 678 | 91011";
+      "connect tcp";
+      "disconnect state_pouet 12";
+      "new_job state_pouet tcp://test.com:12345 ipc:///dev/shm/x.socket";
+      "end_job state_pouet";
+      "terminate" ;
+      "set_running" ;
+      "set_stopped" ;
+      "set_waiting" ;
+      "ok" ;
+      "error my_error" ;
+      "get_psi 12" ;
+      "put_psi 12 2 1000 10000 800 900" ;
+      "put_psi 12 2 1000 10000"
+      ]
+      |> List.map parse 
+    in
+    List.map (function
+      | AddTask_  { state ; tasks   } -> Printf.sprintf "ADD_TASK state:\"%s\" tasks:{\"%s\"}" state (String.concat "\"}|{\"" tasks)
+      | DelTask_  { state ; task_ids } -> Printf.sprintf "DEL_TASK state:\"%s\" task_ids:{%s}" state (String.concat "|" @@ List.map string_of_int task_ids)
+      | GetTask_  { state ; client_id } -> Printf.sprintf "GET_TASK state:\"%s\" task_id:%d" state client_id
+      | TaskDone_ { state ; task_ids ; client_id } -> Printf.sprintf "TASK_DONE state:\"%s\" task_ids:{%s} client_id:%d" state (String.concat "|" @@ List.map string_of_int task_ids) client_id
+      | Disconnect_ { state ; client_id } -> Printf.sprintf "DISCONNECT state:\"%s\" client_id:%d" state client_id
+      | Connect_ socket -> Printf.sprintf "CONNECT socket:\"%s\"" socket
+      | NewJob_ { state ; push_address_tcp ; push_address_inproc } -> Printf.sprintf "NEW_JOB state:\"%s\" tcp:\"%s\" inproc:\"%s\"" state push_address_tcp push_address_inproc
+      | EndJob_ state  -> Printf.sprintf "END_JOB state:\"%s\"" state
+      | GetPsi_ client_id -> Printf.sprintf "GET_PSI client_id:%d" client_id
+      | PutPsi_ { client_id ; n_state ; n_det ; psi_det_size ; n_det_generators ; n_det_selectors } ->
+        begin 
+          match n_det_selectors, n_det_generators with
+          | Some s, Some g ->  Printf.sprintf "PUT_PSI client_id:%d n_state:%d n_det:%d psi_det_size:%d n_det_generators:%d n_det_selectors:%d" client_id n_state n_det psi_det_size g s
+          | _ -> Printf.sprintf "PUT_PSI client_id:%d n_state:%d n_det:%d psi_det_size:%d" client_id n_state n_det psi_det_size 
+        end
+      | Terminate_ ->  "TERMINATE"
+      | SetWaiting_ ->  "SET_WAITING"
+      | SetStopped_ ->  "SET_STOPPED"
+      | SetRunning_ ->  "SET_RUNNING"
+      | Ok_ ->  "OK"
+      | Error_ s ->  Printf.sprintf "ERROR: \"%s\"" s
+    ) l
+    |> List.iter print_endline
+
+}

ocaml/TaskServer.ml

@@ -62,7 +62,15 @@ let bind_socket ~socket_type ~socket ~port =
       | Unix.Unix_error _ -> (Time.pause @@ Time.Span.of_float 1. ; loop (i-1) )
       | other_exception -> raise other_exception
   in loop 60;
-  ZMQ.Socket.bind socket @@ Printf.sprintf "ipc:///tmp/qp_run:%d" port
+  let filename =
+    Printf.sprintf "/tmp/qp_run:%d" port
+  in
+  begin
+    match Sys.file_exists filename with
+    | `Yes -> Sys.remove filename
+    | _ -> ()
+  end;
+  ZMQ.Socket.bind socket ("ipc://"^filename)
 
 
 let hostname = lazy (
@@ -99,7 +107,7 @@ let ip_address = lazy (
 
 
 let reply_ok rep_socket =
-    Message.Ok_msg.create ()
+    Message.Ok_msg.create 
     |> Message.Ok_msg.to_string
     |> ZMQ.Socket.send rep_socket 
 
@@ -121,7 +129,7 @@ let stop ~port =
     ZMQ.Socket.set_linger_period req_socket 1_000_000;
     ZMQ.Socket.connect req_socket address;
 
-    Message.Terminate (Message.Terminate_msg.create ())
+    Message.Terminate (Message.Terminate_msg.create)
     |> Message.to_string
     |> ZMQ.Socket.send req_socket ;
 
@@ -289,9 +297,9 @@ let disconnect msg program_state rep_socket =
     
 let del_task msg program_state rep_socket =
 
-    let state, task_id =
+    let state, task_ids =
       msg.Message.DelTask_msg.state, 
-      msg.Message.DelTask_msg.task_id
+      msg.Message.DelTask_msg.task_ids
     in
 
     let failure () =
@@ -302,13 +310,14 @@ let del_task msg program_state rep_socket =
 
         let new_program_state = 
             { program_state with
-              queue = Queuing_system.del_task ~task_id program_state.queue
+              queue = List.fold ~f:(fun queue task_id -> Queuing_system.del_task ~task_id queue)
+                      ~init:program_state.queue task_ids
             }
         in
         let more = 
             (Queuing_system.number_of_tasks new_program_state.queue > 0)
         in
-        Message.DelTaskReply (Message.DelTaskReply_msg.create ~task_id ~more)
+        Message.DelTaskReply (Message.DelTaskReply_msg.create ~task_ids ~more)
         |> Message.to_string
         |> ZMQ.Socket.send ~block:true rep_socket ; (** /!\ Has to be blocking *)
         new_program_state
@@ -329,9 +338,9 @@ let del_task msg program_state rep_socket =
 
 let add_task msg program_state rep_socket =
 
-    let state, task =
+    let state, tasks =
         msg.Message.AddTask_msg.state,
-        msg.Message.AddTask_msg.task
+        msg.Message.AddTask_msg.tasks
     in
 
     let increment_progress_bar = function
@@ -339,59 +348,17 @@ let add_task msg program_state rep_socket =
       | None -> None
     in
 
-    let rec add_task_triangle program_state imax = function
-      | 0 -> program_state
-      | i -> 
-          let task = 
-             Printf.sprintf "%d %d" i imax
-          in
-          let new_program_state =
-             { program_state with
-               queue = Queuing_system.add_task ~task program_state.queue ;
-               progress_bar = increment_progress_bar program_state.progress_bar ;
-             }
-          in
-          add_task_triangle new_program_state imax (i-1)
-    in
-    
-    let rec add_task_range program_state i = function
-      | j when (j < i) -> program_state
-      | j -> 
-          let task = 
-             Printf.sprintf "%d" j
-          in
-          let new_program_state =
-             { program_state with
-               queue = Queuing_system.add_task ~task program_state.queue ;
-               progress_bar = increment_progress_bar program_state.progress_bar ;
-             }
-          in
-          add_task_range new_program_state i (j-1)
-    in
-    
-    let new_program_state = function
-      | "triangle" :: i_str :: [] ->
-          let imax = 
-              Int.of_string i_str
-          in
-          add_task_triangle program_state imax imax
-      | "range" :: i_str :: j_str :: [] ->
-          let i, j = 
-              Int.of_string i_str,
-              Int.of_string j_str
-          in
-          add_task_range program_state i j
-      | _ -> 
-          { program_state with
-            queue = Queuing_system.add_task ~task program_state.queue ;
-            progress_bar = increment_progress_bar program_state.progress_bar ;
-          }
-    in 
-
     let result = 
-        String.split ~on:' ' task
-        |> List.filter ~f:(fun x -> x <> "")
-        |> new_program_state 
+        let new_queue, new_bar = 
+          List.fold ~f:(fun (queue, bar) task ->
+              Queuing_system.add_task ~task queue,
+              increment_progress_bar bar)
+            ~init:(program_state.queue, program_state.progress_bar) tasks 
+        in
+        { program_state with
+          queue = new_queue;
+          progress_bar = new_bar
+        }
     in
     reply_ok rep_socket;
     result
@@ -448,10 +415,10 @@ let get_task msg program_state rep_socket pair_socket =
 
 let task_done msg program_state rep_socket =
 
-    let state, client_id, task_id =
+    let state, client_id, task_ids =
         msg.Message.TaskDone_msg.state,
         msg.Message.TaskDone_msg.client_id,
-        msg.Message.TaskDone_msg.task_id
+        msg.Message.TaskDone_msg.task_ids
     in
 
     let increment_progress_bar = function
@@ -464,10 +431,16 @@ let task_done msg program_state rep_socket =
         program_state
     
     and success () = 
+        let new_queue, new_bar = 
+          List.fold ~f:(fun (queue, bar) task_id -> 
+              Queuing_system.end_task ~task_id ~client_id queue,
+              increment_progress_bar bar)
+            ~init:(program_state.queue, program_state.progress_bar) task_ids 
+        in
         let result = 
           { program_state with
-            queue = Queuing_system.end_task ~task_id ~client_id program_state.queue ;
-            progress_bar = increment_progress_bar program_state.progress_bar ;
+            queue = new_queue;
+            progress_bar = new_bar
           }
         in
         reply_ok rep_socket;

ocaml/qptypes_generator.ml

@@ -42,8 +42,8 @@ let input_data = "
 
 * Det_number_max : int 
   assert (x > 0) ; 
-  if (x > 100000000) then
-    warning \"More than 100 million determinants\";
+  if (x > 10000000000) then
+    warning \"More than 10 billion determinants\";
 
 * States_number : int 
   assert (x > 0) ; 
@@ -140,8 +140,8 @@ let input_ezfio = "
 
 * Det_number : int
   determinants_n_det
-  1 : 100000000
-  More than 100 million of determinants
+  1 : 10000000000
+  More than 10 billion of determinants
 
 "
 ;;

plugins/CAS_SD_ZMQ/EZFIO.cfg

@@ -1,10 +1,15 @@
 [energy]
 type: double precision
-doc: "Calculated CAS-SD energy"
+doc: Calculated CAS-SD energy
 interface: ezfio
 
 [energy_pt2]
 type: double precision
-doc: "Calculated selected CAS-SD energy with PT2 correction"
+doc: Calculated selected CAS-SD energy with PT2 correction
 interface: ezfio
 
+[do_ddci]
+type: logical
+doc: If true, remove purely inactive double excitations
+interface: ezfio,provider,ocaml
+default: False

plugins/CAS_SD_ZMQ/cassd_zmq.irp.f

@@ -132,124 +132,3 @@ program fci_zmq
   call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
 
 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)
-  
-  
-  if (.True.) then
-    PROVIDE pt2_e0_denominator
-    N = max(N_in,1)
-    provide nproc
-    call new_parallel_job(zmq_to_qp_run_socket,"selection")
-    call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
-    call zmq_set_running(zmq_to_qp_run_socket)
-    call create_selection_buffer(N, N*2, b)
-  endif
-
-  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 = i
-    i_generator_max = min(i+step-1,N_det_generators)
-    write(task,*) i_generator_start, i_generator_max, 1, N
-    call add_task_to_taskserver(zmq_to_qp_run_socket,task)
-  end do
-
-  !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc+1)
-  i = omp_get_thread_num()
-  if (i==0) then
-    call selection_collector(b, pt2)
-  else
-    call selection_slave_inproc(i)
-  endif
-  !$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()
-    if (s2_eig) then
-      call make_s2_eigenfunction
-    endif
-  endif
-end subroutine
-
-
-subroutine selection_slave_inproc(i)
-  implicit none
-  integer, intent(in)            :: i
-
-  call run_selection_slave(1,i,pt2_e0_denominator)
-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
-

plugins/CAS_SD_ZMQ/ezfio_interface.irp.f

@@ -1,4 +0,0 @@
-! DO NOT MODIFY BY HAND
-! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
-! from file /home/scemama/quantum_package/src/CAS_SD_ZMQ/EZFIO.cfg
-

plugins/CAS_SD_ZMQ/run_selection_slave.irp.f

@@ -50,8 +50,6 @@ subroutine run_selection_slave(thread,iproc,energy)
       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
@@ -115,7 +113,7 @@ subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask)
   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)
+  rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
 end subroutine
 
 
@@ -149,7 +147,7 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, nt
   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)
+  rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
 end subroutine
  
  

plugins/CAS_SD_ZMQ/selection.irp.f

@@ -112,7 +112,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
   
   if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1
   get_phase_bi = res(iand(np,1_1))
-end function
+end subroutine
 
 
 
@@ -635,20 +635,20 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
   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)
+  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,tmp
-  double precision, external :: diag_H_mat_elem_fock
+  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,tmp
+  double precision, external     :: diag_H_mat_elem_fock
   
-  logical, external :: detEq
+  logical, external              :: detEq
   
   
   if(sp == 3) then
@@ -670,11 +670,18 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
       if(banned(p1,p2)) cycle
       if(mat(1, p1, p2) == 0d0) cycle
       call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
-logical, external :: is_in_wavefunction
-if (is_in_wavefunction(det,N_int)) then
-  cycle
-endif
+      logical, external              :: is_in_wavefunction
+      if (is_in_wavefunction(det,N_int)) then
+        stop 'is_in_wf'
+        cycle
+      endif
       
+      if (do_ddci) then
+        integer, external              :: is_a_two_holes_two_particles
+        if (is_a_two_holes_two_particles(det)) then
+          cycle
+        endif
+      endif
       
       Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
       max_e_pert = 0d0
@@ -1205,3 +1212,121 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
   end do genl
 end subroutine
 
+
+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)
+  
+  
+  if (.True.) then
+    PROVIDE pt2_e0_denominator
+    N = max(N_in,1)
+    provide nproc
+    call new_parallel_job(zmq_to_qp_run_socket,"selection")
+    call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
+    call zmq_set_running(zmq_to_qp_run_socket)
+    call create_selection_buffer(N, N*2, b)
+  endif
+
+  integer :: i_generator, i_generator_start, i_generator_max, step
+
+  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 = i
+    i_generator_max = min(i+step-1,N_det_generators)
+    write(task,*) i_generator_start, i_generator_max, 1, N
+    call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+  end do
+
+  !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc+1)
+  i = omp_get_thread_num()
+  if (i==0) then
+    call selection_collector(b, pt2)
+  else
+    call selection_slave_inproc(i)
+  endif
+  !$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()
+    if (s2_eig) then
+      call make_s2_eigenfunction
+    endif
+  endif
+end subroutine
+
+
+subroutine selection_slave_inproc(i)
+  implicit none
+  integer, intent(in)            :: i
+
+  call run_selection_slave(1,i,pt2_e0_denominator)
+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
+
+

plugins/CAS_SD_ZMQ/target_pt2_ratio_cassd.irp.f

@@ -0,0 +1,109 @@
+program fci_zmq
+  implicit none
+  integer                        :: i,j,k
+  logical, external              :: detEq
+  
+  double precision, allocatable  :: pt2(:)
+  integer                        :: Nmin, Nmax
+  integer                        :: n_det_before, to_select
+  double precision               :: threshold_davidson_in, ratio, E_ref
+
+  double precision, allocatable  :: psi_coef_ref(:,:)
+  integer(bit_kind), allocatable :: psi_det_ref(:,:,:)
+
+  
+  allocate (pt2(N_states))
+  
+  pt2 = 1.d0
+  threshold_davidson_in = threshold_davidson
+  threshold_davidson = threshold_davidson_in * 100.d0
+  SOFT_TOUCH threshold_davidson 
+  
+  ! Stopping criterion is the PT2max
+
+  double precision               :: E_CI_before(N_states)
+  do while (dabs(pt2(1)) > pt2_max)
+    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 *,  '-----'
+    E_CI_before(1:N_states) = CI_energy(1:N_states)
+    call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
+
+    n_det_before = N_det
+    to_select = N_det
+    to_select = max(64-to_select, to_select)
+    call ZMQ_selection(to_select, pt2)
+    
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    call diagonalize_CI
+    call save_wavefunction
+    call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
+  enddo
+
+  threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
+  threshold_generators = max(threshold_generators,threshold_generators_pt2)
+  threshold_davidson = threshold_davidson_in
+  TOUCH threshold_selectors threshold_generators threshold_davidson
+  call diagonalize_CI
+  call ZMQ_selection(0, pt2)
+
+  E_ref = CI_energy(1) + pt2(1)
+  print *,  'Est FCI   = ', E_ref
+
+  Nmax = N_det
+  Nmin = 2
+  allocate (psi_coef_ref(size(psi_coef_sorted,1),size(psi_coef_sorted,2)))
+  allocate (psi_det_ref(N_int,2,size(psi_det_sorted,3)))
+  psi_coef_ref = psi_coef_sorted
+  psi_det_ref = psi_det_sorted
+  psi_det = psi_det_sorted
+  psi_coef = psi_coef_sorted
+  TOUCH psi_coef psi_det
+  do while (Nmax-Nmin > 1)
+    psi_coef = psi_coef_ref
+    psi_det  = psi_det_ref
+    TOUCH psi_det psi_coef
+    call diagonalize_CI
+    ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
+    if (ratio < var_pt2_ratio) then
+        Nmin = N_det
+    else
+        Nmax = N_det
+        psi_coef_ref = psi_coef
+        psi_det_ref  = psi_det
+        TOUCH psi_det psi_coef
+    endif
+    N_det = Nmin + (Nmax-Nmin)/2
+    print *,  '-----'
+    print *,  'Det min, Det max: ', Nmin, Nmax
+    print *,  'Ratio           : ', ratio, '  ~  ', var_pt2_ratio
+    print *,  'N_det     = ', N_det
+    print *,  'E         = ', CI_energy(1)
+    call save_wavefunction
+  enddo
+  call ZMQ_selection(0, pt2)
+  print *,  '------'
+  print *,  'HF_energy = ', HF_energy
+  print *,  'Est FCI   = ', E_ref
+  print *,  'E         = ', CI_energy(1)
+  print *,  'PT2       = ', pt2(1)
+  print *,  'E+PT2     = ', CI_energy(1)+pt2(1)
+
+  E_CI_before(1:N_states) = CI_energy(1:N_states)
+  call save_wavefunction
+  call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
+  call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
+end
+
+
+
+

plugins/Full_CI_ZMQ/energy.irp.f

@@ -1,11 +1,23 @@
+BEGIN_PROVIDER [ logical, initialize_pt2_E0_denominator ]
+ implicit none
+ BEGIN_DOC
+ ! If true, initialize pt2_E0_denominator
+ END_DOC
+ initialize_pt2_E0_denominator = .True.
+END_PROVIDER
+
 BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
  implicit none
  BEGIN_DOC
  ! E0 in the denominator of the PT2
  END_DOC
- pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states)
+ if (initialize_pt2_E0_denominator) then
+  pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states)
 ! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
 ! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
- call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
+  call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
+ else
+   pt2_E0_denominator = -huge(1.d0)
+ endif
 END_PROVIDER
 

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -68,8 +68,8 @@ program fci_zmq
     call ezfio_set_full_ci_zmq_energy(CI_energy(1))
 
     n_det_before = N_det
-    to_select = 2*N_det
-    to_select = max(64-to_select, to_select)
+    to_select = N_det
+    to_select = max(N_det, to_select)
     to_select = min(to_select, N_det_max-n_det_before)
     call ZMQ_selection(to_select, pt2)
     
@@ -96,11 +96,17 @@ program fci_zmq
 
   if(do_pt2_end)then
     print*,'Last iteration only to compute the PT2'
-    threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
-    threshold_generators = max(threshold_generators,threshold_generators_pt2)
-    TOUCH threshold_selectors threshold_generators
+    !threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
+    !threshold_generators = max(threshold_generators,threshold_generators_pt2)
+    !TOUCH threshold_selectors threshold_generators
+    threshold_selectors = 1.d0
+    threshold_generators = 1d0 
     E_CI_before(1:N_states) = CI_energy(1:N_states)
-    call ZMQ_selection(0, pt2)
+    double precision :: relative_error
+    relative_error=1.d-3
+    pt2 = 0.d0
+    call ZMQ_pt2(pt2,relative_error)
+    !call ZMQ_selection(0, pt2)! pour non-stochastic
     print *,  'Final step'
     print *,  'N_det    = ', N_det
     print *,  'N_states = ', N_states
@@ -119,122 +125,3 @@ program fci_zmq
 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)
-  
-  
-  if (.True.) then
-    PROVIDE pt2_e0_denominator
-    N = max(N_in,1)
-    provide nproc
-    call new_parallel_job(zmq_to_qp_run_socket,"selection")
-    call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
-    call zmq_set_running(zmq_to_qp_run_socket)
-    call create_selection_buffer(N, N*2, b)
-  endif
-
-  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 = i
-    i_generator_max = min(i+step-1,N_det_generators)
-    write(task,*) i_generator_start, i_generator_max, 1, N
-    call add_task_to_taskserver(zmq_to_qp_run_socket,task)
-  end do
-
-  !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc+1)
-  i = omp_get_thread_num()
-  if (i==0) then
-    call selection_collector(b, pt2)
-  else
-    call selection_slave_inproc(i)
-  endif
-  !$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()
-    if (s2_eig) then
-      call make_s2_eigenfunction
-    endif
-  endif
-end subroutine
-
-
-subroutine selection_slave_inproc(i)
-  implicit none
-  integer, intent(in)            :: i
-
-  call run_selection_slave(1,i,pt2_e0_denominator)
-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
-

plugins/Full_CI_ZMQ/pt2_slave.irp.f

@@ -0,0 +1,70 @@
+program pt2_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
+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) = 'pt2'
+
+  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) == 'pt2') then
+
+      ! Selection
+      ! ---------
+
+      print *,  'PT2'
+      call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
+  
+      !$OMP PARALLEL PRIVATE(i)
+      i = omp_get_thread_num()
+      call pt2_slave_tcp(i, energy)
+      !$OMP END PARALLEL
+      print *,  'PT2 done'
+
+    endif
+
+  end do
+end
+
+subroutine pt2_slave_tcp(i,energy)
+  implicit none
+  double precision, intent(in) :: energy(N_states_diag)
+  integer, intent(in)            :: i
+  logical :: lstop
+  lstop = .False.
+  call run_pt2_slave(0,i,energy,lstop)
+end
+

plugins/Full_CI_ZMQ/pt2_stoch.irp.f

@@ -0,0 +1,47 @@
+program pt2_stoch
+  implicit none
+  initialize_pt2_E0_denominator = .False.
+  read_wf = .True.
+  SOFT_TOUCH initialize_pt2_E0_denominator read_wf
+  PROVIDE mo_bielec_integrals_in_map
+  call run
+end
+
+subroutine run
+  implicit none
+  integer                        :: i,j,k
+  logical, external              :: detEq
+  
+  double precision, allocatable  :: pt2(:)
+  integer                        :: degree
+  integer                        :: n_det_before, to_select
+  double precision               :: threshold_davidson_in
+
+  double precision               :: E_CI_before(N_states), relative_error
+
+  if (.true.) then
+    call ezfio_get_full_ci_zmq_energy(E_CI_before(1))
+    pt2_e0_denominator(:) = E_CI_before(1) - nuclear_repulsion
+    SOFT_TOUCH pt2_e0_denominator read_wf
+  endif
+  allocate (pt2(N_states))
+  pt2 = 0.d0
+  
+  threshold_selectors = 1.d0
+  threshold_generators = 1d0 
+  relative_error = 1.d-6
+  call ZMQ_pt2(pt2, relative_error)
+  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_zmq_energy_pt2(E_CI_before(1)+pt2(1))
+end
+
+

plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f

@@ -0,0 +1,567 @@
+BEGIN_PROVIDER [ integer, fragment_first ]
+  implicit none
+  fragment_first = first_det_of_teeth(1)
+END_PROVIDER
+
+subroutine ZMQ_pt2(pt2,relative_error)
+  use f77_zmq
+  use selection_types
+  
+  implicit none
+  
+  character(len=64000)           :: task 
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket, zmq_to_qp_run_socket2
+  type(selection_buffer)         :: b
+  integer, external              :: omp_get_thread_num
+  double precision, intent(in)   :: relative_error
+  double precision, intent(out)  :: pt2(N_states)
+
+  
+  double precision, allocatable :: pt2_detail(:,:), comb(:)
+  logical, allocatable :: computed(:)
+  integer, allocatable :: tbc(:)
+  integer :: i, j, Ncomb, generator_per_task, i_generator_end
+  integer, external :: pt2_find
+  
+  double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
+  double precision, external :: omp_get_wtime 
+  double precision :: time0, time
+
+  allocate(pt2_detail(N_states, N_det_generators), comb(N_det_generators/2), computed(N_det_generators), tbc(0:size_tbc))
+  sumabove = 0d0
+  sum2above = 0d0
+  Nabove = 0d0
+
+  provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral
+
+  !call random_seed()
+  
+  computed = .false.
+
+  tbc(0) = first_det_of_comb - 1
+  do i=1, tbc(0)
+    tbc(i) = i
+    computed(i) = .true.
+  end do
+  
+  pt2_detail = 0d0
+  time0 = omp_get_wtime()
+  print *, "time - avg - err - n_combs"
+  generator_per_task = 1
+  do while(.true.)
+    
+    call write_time(6)
+    call new_parallel_job(zmq_to_qp_run_socket,"pt2")
+    call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
+    call create_selection_buffer(1, 1*2, b)
+    
+    Ncomb=size(comb)
+    call get_carlo_workbatch(computed, comb, Ncomb, tbc)
+
+    call write_time(6)
+
+
+    integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
+    integer :: ipos
+    logical :: tasks
+    tasks = .False.
+    ipos=1
+
+    do i=1,tbc(0)
+      if(tbc(i) > fragment_first) then
+        write(task(ipos:ipos+20),'(I9,X,I9,''|'')') 0, tbc(i)
+        ipos += 20
+        if (ipos > 64000) then
+          call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20)))
+          ipos=1
+          tasks = .True.
+        endif
+      else
+        do j=1,fragment_count
+          write(task(ipos:ipos+20),'(I9,X,I9,''|'')') j, tbc(i)
+          ipos += 20
+          if (ipos > 64000) then
+            call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20)))
+            ipos=1
+            tasks = .True.
+          endif
+        end do
+      end if
+    end do
+    if (ipos > 1) then
+      call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20)))
+      tasks = .True.
+    endif
+
+    if (tasks) then
+      call zmq_set_running(zmq_to_qp_run_socket)
+
+      !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
+      !$OMP  PRIVATE(i)
+        i = omp_get_thread_num()
+        if (i==0) then
+          call pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
+        else
+          call pt2_slave_inproc(i)
+        endif
+      !$OMP END PARALLEL
+      call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
+
+    else
+       pt2(1) = sum(pt2_detail(1,:))
+    endif
+
+    tbc(0) = 0
+    if (pt2(1) /= 0.d0) then
+      exit
+    endif
+  end do
+
+
+end subroutine
+
+
+subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, Nabove)
+  integer, intent(in) :: tbc(0:size_tbc), Ncomb
+  logical, intent(in) :: computed(N_det_generators)
+  double precision, intent(in) :: comb(Ncomb), pt2_detail(N_states, N_det_generators)
+  double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
+  integer :: i, dets(comb_teeth)
+  double precision :: myVal, myVal2
+
+  mainLoop : do i=1,Ncomb
+    call get_comb(comb(i), dets, comb_teeth)
+    do j=1,comb_teeth
+      if(.not.(computed(dets(j)))) then
+        exit mainLoop
+      end if
+    end do
+    
+    myVal = 0d0
+    myVal2 = 0d0
+    do j=comb_teeth,1,-1
+      myVal += pt2_detail(1, dets(j)) * pt2_weight_inv(dets(j)) * comb_step
+      sumabove(j) += myVal
+      sum2above(j) += myVal*myVal
+      Nabove(j) += 1
+    end do
+  end do mainLoop
+end subroutine
+
+
+subroutine pt2_slave_inproc(i)
+  implicit none
+  integer, intent(in)            :: i
+
+  call run_pt2_slave(1,i,pt2_e0_denominator)
+end
+
+subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
+  use f77_zmq
+  use selection_types
+  use bitmasks
+  implicit none
+
+  
+  integer, intent(in) :: Ncomb
+  double precision, intent(inout) :: pt2_detail(N_states, N_det_generators)
+  double precision, intent(in) :: comb(Ncomb), relative_error
+  logical, intent(inout) :: computed(N_det_generators)
+  integer, intent(in) :: tbc(0:size_tbc)
+  double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
+  double precision, intent(out)  :: pt2(N_states)
+
+
+  type(selection_buffer), intent(inout) :: b
+  double precision, allocatable      :: pt2_mwen(:,:)
+  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, Nindex
+  integer, allocatable :: index(:)
+  double precision, save :: time0 = -1.d0
+  double precision :: time, timeLast
+  double precision, external :: omp_get_wtime
+  integer :: tooth, firstTBDcomb, orgTBDcomb
+  integer, allocatable :: parts_to_get(:)
+  logical, allocatable :: actually_computed(:)
+  
+  allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators), &
+    pt2_mwen(N_states, N_det_generators) )
+  actually_computed(:) = computed(:)
+  
+  parts_to_get(:) = 1
+  if(fragment_first > 0) then
+    parts_to_get(1:fragment_first) = fragment_count
+  endif
+
+  do i=1,tbc(0)
+    actually_computed(tbc(i)) = .false.
+  end do
+  
+  orgTBDcomb = Nabove(1)
+  firstTBDcomb = 1
+
+  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_generators), index(1))
+  more = 1
+  if (time0 < 0.d0) then
+      time0 = omp_get_wtime()
+  endif
+  timeLast = time0
+  
+  print *, 'N_deterministic = ', first_det_of_teeth(1)-1
+  pullLoop : do while (more == 1)
+    call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)
+    do i=1,Nindex
+      pt2_detail(:, index(i)) += pt2_mwen(:,i)
+      parts_to_get(index(i)) -= 1
+      if(parts_to_get(index(i)) < 0) then 
+        print *, i, index(i), parts_to_get(index(i)), Nindex
+        print *, "PARTS ??"
+        print *, parts_to_get
+        stop "PARTS ??"
+      end if
+      if(parts_to_get(index(i)) == 0) actually_computed(index(i)) = .true.
+    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
+
+    time = omp_get_wtime()
+  
+    if(time - timeLast > 1d1 .or. more /= 1) then
+      timeLast = time
+      do i=1, first_det_of_teeth(1)-1
+        if(.not.(actually_computed(i))) then
+          print *, "PT2 : deterministic part not finished"
+          cycle pullLoop
+        end if
+      end do
+      
+      double precision :: E0, avg, eqt, prop
+      call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove)
+      firstTBDcomb = Nabove(1) - orgTBDcomb + 1
+      if(Nabove(1) < 2d0) cycle
+      call get_first_tooth(actually_computed, tooth)
+     
+      done = 0
+      do i=first_det_of_teeth(tooth), first_det_of_teeth(tooth+1)-1
+        if(actually_computed(i)) done = done + 1
+      end do
+
+      E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
+      prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1))
+      prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
+      E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop
+      avg = E0 + (sumabove(tooth) / Nabove(tooth))
+      eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
+      time = omp_get_wtime()
+      if (dabs(eqt/avg) < relative_error) then
+        pt2(1) = avg
+!        exit pullLoop
+      endif
+      print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
+    end if
+  end do pullLoop
+  print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
+
+
+  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
+
+integer function pt2_find(v, w, sze, imin, imax)
+  implicit none
+  integer, intent(in) :: sze, imin, imax
+  double precision, intent(in) :: v, w(sze)
+  integer :: i,l,h
+  integer, parameter :: block=64
+
+  l = imin
+  h = imax-1
+
+  do while(h-l >= block)
+    i = ishft(h+l,-1)
+    if(w(i+1) > v) then
+      h = i-1
+    else
+      l = i+1
+    end if
+  end do
+  !DIR$ LOOP COUNT (64)
+  do pt2_find=l,h
+    if(w(pt2_find) >= v) then
+      exit
+    end if
+  end do
+end function
+
+
+BEGIN_PROVIDER [ integer, comb_teeth ]
+  implicit none
+  comb_teeth = 100
+END_PROVIDER
+
+
+
+subroutine get_first_tooth(computed, first_teeth)
+  implicit none
+  logical, intent(in) :: computed(N_det_generators)
+  integer, intent(out) :: first_teeth
+  integer :: i, first_det
+
+  first_det = 1
+  first_teeth = 1
+  do i=first_det_of_comb, N_det_generators
+    if(.not.(computed(i))) then
+      first_det = i
+      exit
+    end if
+  end do
+  
+  do i=comb_teeth, 1, -1
+    if(first_det_of_teeth(i) < first_det) then
+      first_teeth = i
+      exit
+    end if
+  end do
+
+end subroutine
+
+
+subroutine get_last_full_tooth(computed, last_tooth)
+  implicit none
+  logical, intent(in) :: computed(N_det_generators)
+  integer, intent(out) :: last_tooth
+  integer :: i, j, missing
+  
+  last_tooth = 0
+   combLoop : do i=comb_teeth, 1, -1
+     missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-12) ! /4096
+     do j=first_det_of_teeth(i), first_det_of_teeth(i+1)-1
+       if(.not.computed(j)) then
+         missing -= 1
+         if(missing < 0) cycle combLoop
+       end if
+     end do
+     last_tooth = i
+     exit
+   end do combLoop
+end subroutine
+
+
+BEGIN_PROVIDER [ integer, size_tbc ]
+  implicit none
+  BEGIN_DOC
+! Size of the tbc array
+  END_DOC
+  size_tbc = N_det_generators + fragment_count*fragment_first
+END_PROVIDER
+
+subroutine get_carlo_workbatch(computed, comb, Ncomb, tbc)
+  implicit none
+  double precision, intent(out) :: comb(Ncomb)
+  integer, intent(inout) :: tbc(0:size_tbc)
+  integer, intent(inout) :: Ncomb
+  logical, intent(inout) :: computed(N_det_generators)
+  integer :: i, j, last_full, dets(comb_teeth), tbc_save
+  integer :: icount, n
+  n = tbc(0)
+  icount = 0 
+  call RANDOM_NUMBER(comb)
+  do i=1,size(comb)
+      comb(i) = comb(i) * comb_step
+      tbc_save = tbc(0)
+      !DIR$ FORCEINLINE
+      call add_comb(comb(i), computed, tbc, size_tbc, comb_teeth)
+      if (tbc(0) < size(tbc)) then
+         Ncomb = i
+      else
+         tbc(0) = tbc_save
+         return
+      endif
+      icount = icount + tbc(0) - tbc_save
+      if (icount > n) then
+        call get_filling_teeth(computed, tbc)
+        icount = 0
+        n = ishft(tbc_save,-4)
+      endif
+  enddo
+
+end subroutine
+
+
+subroutine get_filling_teeth(computed, tbc)
+  implicit none
+  integer, intent(inout) :: tbc(0:size_tbc)
+  logical, intent(inout) :: computed(N_det_generators)
+  integer :: i, j, k, last_full, dets(comb_teeth)
+ 
+  call get_last_full_tooth(computed, last_full)
+  if(last_full /= 0) then
+    if (tbc(0) > size(tbc) - first_det_of_teeth(last_full+1) -2) then
+      return
+    endif
+    k = tbc(0)+1
+    do j=1,first_det_of_teeth(last_full+1)-1
+      if(.not.(computed(j))) then
+        tbc(k) = j
+        k=k+1
+        computed(j) = .true.
+      end if
+    end do
+    tbc(0) = k-1
+  end if
+
+end subroutine
+
+
+subroutine reorder_tbc(tbc)
+  implicit none
+  integer, intent(inout) :: tbc(0:size_tbc)
+  logical, allocatable :: ltbc(:)
+  integer :: i, ci
+
+  allocate(ltbc(size_tbc))
+  ltbc(:) = .false.
+  do i=1,tbc(0)
+    ltbc(tbc(i)) = .true.
+  end do
+
+  ci = 0
+  do i=1,size_tbc
+    if(ltbc(i)) then
+      ci = ci+1
+      tbc(ci) = i
+    end if
+  end do
+end subroutine
+
+
+subroutine get_comb(stato, dets, ct)
+  implicit none
+  integer, intent(in) :: ct
+  double precision, intent(in) :: stato
+  integer, intent(out) :: dets(ct)
+  double precision :: curs
+  integer :: j
+  integer, external :: pt2_find
+
+  curs = 1d0 - stato
+  do j = comb_teeth, 1, -1
+    !DIR$ FORCEINLINE
+    dets(j) = pt2_find(curs, pt2_cweight,size(pt2_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
+    curs -= comb_step
+  end do
+end subroutine
+
+
+subroutine add_comb(comb, computed, tbc, stbc, ct)
+  implicit none
+  integer, intent(in) :: stbc, ct
+  double precision, intent(in) :: comb
+  logical, intent(inout) :: computed(N_det_generators)
+  integer, intent(inout) :: tbc(0:stbc)
+  integer :: i, k, l, dets(ct)
+  
+  !DIR$ FORCEINLINE
+  call get_comb(comb, dets, ct)
+  
+  k=tbc(0)+1
+  do i = 1, ct
+    l = dets(i)
+    if(.not.(computed(l))) then
+      tbc(k) = l
+      k = k+1
+      computed(l) = .true.
+    end if
+  end do
+  tbc(0) = k-1
+end subroutine
+
+
+
+ BEGIN_PROVIDER [ double precision, pt2_weight, (N_det_generators) ]
+&BEGIN_PROVIDER [ double precision, pt2_cweight, (N_det_generators) ]
+&BEGIN_PROVIDER [ double precision, pt2_cweight_cache, (N_det_generators) ]
+&BEGIN_PROVIDER [ double precision, comb_step ]
+&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
+&BEGIN_PROVIDER [ integer, first_det_of_comb ]
+  implicit none
+  integer :: i
+  double precision :: norm_left, stato
+  integer, external :: pt2_find  
+
+  pt2_weight(1) = psi_coef_generators(1,1)**2
+  pt2_cweight(1) = psi_coef_generators(1,1)**2
+  
+  do i=2,N_det_generators
+    pt2_weight(i) = psi_coef_generators(i,1)**2
+    pt2_cweight(i) = pt2_cweight(i-1) + psi_coef_generators(i,1)**2
+  end do
+  
+  pt2_weight = pt2_weight / pt2_cweight(N_det_generators)
+  pt2_cweight = pt2_cweight / pt2_cweight(N_det_generators)
+  
+  norm_left = 1d0
+  
+  comb_step = 1d0/dfloat(comb_teeth)
+  do i=1,N_det_generators
+    if(pt2_weight(i)/norm_left < comb_step*.5d0) then
+      first_det_of_comb = i
+      exit
+    end if
+    norm_left -= pt2_weight(i)
+  end do
+  
+  comb_step =  (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step
+  
+  stato = 1d0 - comb_step
+  iloc = N_det_generators
+  do i=comb_teeth, 1, -1
+    integer :: iloc
+    iloc = pt2_find(stato, pt2_cweight, N_det_generators, 1, iloc)
+    first_det_of_teeth(i) = iloc
+    stato -= comb_step
+  end do
+  first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
+  first_det_of_teeth(1) = first_det_of_comb
+  if(first_det_of_teeth(1) /= first_det_of_comb) then
+     print *, 'Error in ', irp_here
+     stop "comb provider"
+  endif
+  
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, pt2_weight_inv, (N_det_generators) ]
+  implicit none
+  BEGIN_DOC
+!  Inverse of pt2_weight array
+  END_DOC
+  integer :: i
+  do i=1,N_det_generators
+    pt2_weight_inv(i) = 1.d0/pt2_weight(i)
+  enddo
+
+END_PROVIDER
+
+
+
+
+
+

plugins/Full_CI_ZMQ/run_pt2_slave.irp.f

@@ -0,0 +1,168 @@
+
+subroutine run_pt2_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)
+  double precision,allocatable :: pt2_detail(:,:)
+  integer :: index
+  integer :: Nindex
+
+  allocate(pt2_detail(N_states, N_det))
+  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
+  buf%N = 0
+  ctask = 1
+  Nindex=1
+  pt2 = 0d0
+  pt2_detail = 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_i_generator, N, subset
+      read (task,*) subset, index
+      
+      !!!!!
+      N=1
+      !!!!!
+      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
+      do i_i_generator=1, Nindex
+        i_generator = index
+        call select_connected(i_generator,energy,pt2_detail(1, i_i_generator),buf,subset)
+        pt2(:) += pt2_detail(:, i_generator)
+      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_pt2_results(zmq_socket_push, Nindex, index, pt2_detail, 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
+        pt2_detail(:,:Nindex) = 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_pt2_results(zmq_socket_push, N, index, pt2_detail, task_id, ntask)
+  use f77_zmq
+  use selection_types
+  implicit none
+
+  integer(ZMQ_PTR), intent(in)   :: zmq_socket_push
+  double precision, intent(in)   :: pt2_detail(N_states, N_det)
+  integer, intent(in) :: ntask, N, index, task_id(*)
+  integer :: rc
+
+
+  rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE)
+  if(rc /= 4) stop "push"
+
+  rc = f77_zmq_send( zmq_socket_push, index, 4, ZMQ_SNDMORE)
+  if(rc /= 4*N) stop "push"
+
+
+  rc = f77_zmq_send( zmq_socket_push, pt2_detail, 8*N_states*N, ZMQ_SNDMORE)
+  if(rc /= 8*N_states*N) 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, ntask*4, 0)
+  if(rc /= 4*ntask) stop "push"
+
+! Activate is zmq_socket_push is a REQ
+  character*(2) :: ok
+  rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
+end subroutine
+
+
+subroutine pull_pt2_results(zmq_socket_pull, N, index, pt2_detail, task_id, ntask)
+  use f77_zmq
+  use selection_types
+  implicit none
+  integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
+  double precision, intent(inout) :: pt2_detail(N_states, N_det)
+  integer, intent(out) :: index
+  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, index, 4, 0)
+  if(rc /= 4*N) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, pt2_detail, N_states*8*N, 0)
+  if(rc /= 8*N_states*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, 'ok', 2, 0)
+end subroutine
+ 
+ 
+BEGIN_PROVIDER [ double precision, pt2_workload, (N_det) ]
+  integer :: i
+  do i=1,N_det
+    pt2_workload(:) = dfloat(N_det - i + 1)**2
+  end do
+  pt2_workload = pt2_workload / sum(pt2_workload)
+END_PROVIDER
+            

plugins/Full_CI_ZMQ/run_selection_slave.irp.f

@@ -41,8 +41,8 @@ subroutine run_selection_slave(thread,iproc,energy)
     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
+      integer :: i_generator, N
+      read(task,*) i_generator, N
       if(buf%N == 0) then
         ! Only first time 
         call create_selection_buffer(N, N*2, buf)
@@ -50,11 +50,7 @@ subroutine run_selection_slave(thread,iproc,energy)
       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
+      call select_connected(i_generator,energy,pt2,buf,0)
     endif
 
     if(done .or. ctask == size(task_id)) then
@@ -115,7 +111,7 @@ subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask)
   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)
+  rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
 end subroutine
 
 
@@ -149,7 +145,7 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, nt
   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)
+  rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
 end subroutine
  
  

plugins/Full_CI_ZMQ/selection.irp.f

@@ -1,5 +1,13 @@
 use bitmasks
 
+BEGIN_PROVIDER [ integer, fragment_count ]
+  implicit none
+  BEGIN_DOC
+  ! Number of fragments for the deterministic part
+  END_DOC
+  fragment_count = (elec_alpha_num-n_core_orb)**2
+END_PROVIDER
+
 
 double precision function integral8(i,j,k,l)
   implicit none
@@ -39,10 +47,10 @@ subroutine assert(cond, msg)
   logical, intent(in) :: cond
   
   if(.not. cond) then
-    print *, "assert fail: "//msg
+    print *, "assert failed: "//msg
     stop
   end if
-end subroutine
+end 
 
 
 subroutine get_mask_phase(det, phasemask)
@@ -50,7 +58,7 @@ subroutine get_mask_phase(det, phasemask)
   implicit none
 
   integer(bit_kind), intent(in) :: det(N_int, 2)
-  integer(1), intent(out) :: phasemask(N_int*bit_kind_size, 2)
+  integer(1), intent(out) :: phasemask(2,N_int*bit_kind_size)
   integer :: s, ni, i
   logical :: change
 
@@ -60,18 +68,18 @@ subroutine get_mask_phase(det, phasemask)
     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
+          if(change) phasemask(s, (ni-1)*bit_kind_size + i + 1) = 1_1
       end do
     end do
   end do
-end subroutine
+end 
 
 
-subroutine select_connected(i_generator,E0,pt2,b)
+subroutine select_connected(i_generator,E0,pt2,b,subset)
   use bitmasks
   use selection_types
   implicit none
-  integer, intent(in)            :: i_generator
+  integer, intent(in)            :: i_generator, subset
   type(selection_buffer), intent(inout) :: b
   double precision, intent(inout)  :: pt2(N_states)
   integer :: k,l
@@ -90,196 +98,39 @@ subroutine select_connected(i_generator,E0,pt2,b)
       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)
+    call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset)
   enddo
-end subroutine
+end 
 
 
 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(1), intent(in) :: phasemask(2,*)
   integer, intent(in) :: s1, s2, h1, h2, p1, p2
   logical :: change
-  integer(1) :: np
-  double precision, parameter :: res(0:1) = (/1d0, -1d0/)
+  integer(1) :: np1
+  integer :: np
+  double precision, save :: 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
+  np1 = phasemask(s1,h1) + phasemask(s1,p1) + phasemask(s2,h2) + phasemask(s2,p2)
+  np = np1
+  if(p1 < h1) np = np + 1
+  if(p2 < h2) np = np + 1
   
-  if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1
-  get_phase_bi = res(iand(np,1_1))
-end function
+  if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1
+  get_phase_bi = res(iand(np,1))
+end 
 
 
 
-! Selection single
-! ----------------
-
-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, tmp
-  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) + vect(istate, p1)
-      delta_E = E0(istate) - Hii
-      tmp = dsqrt(delta_E * delta_E + val * val)
-      if (delta_E < 0.d0) then
-        tmp = -tmp
-      endif
-      e_pert = 0.5d0 * ( tmp - delta_E)
-      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)
+  integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
   logical, intent(in) :: bannedOrb(mo_tot_num)
   double precision, intent(in) :: coefs(N_states)
   double precision, intent(inout) :: vect(N_states, mo_tot_num)
@@ -329,7 +180,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
       vect(:, puti) += hij * coefs
     end if
   end if
-end subroutine
+end 
 
 
 
@@ -338,7 +189,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
   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)
+  integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
   logical, intent(in) :: bannedOrb(mo_tot_num)
   double precision, intent(in) :: coefs(N_states)
   double precision, intent(inout) :: vect(N_states, mo_tot_num)
@@ -392,7 +243,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
   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
+end 
 
 
 subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
@@ -400,7 +251,7 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
   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)
+  integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
   logical, intent(in) :: bannedOrb(mo_tot_num)
   double precision, intent(in) :: coefs(N_states)
   double precision, intent(inout) :: vect(N_states, mo_tot_num)
@@ -418,69 +269,14 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
     call i_h_j(gen, det, N_int, hij)
     vect(:, i) += hij * coefs
   end do
-end subroutine
+end 
 
-
-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
-
-
-
-
-! Selection double
-! ----------------
- 
-subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
+subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset)
   use bitmasks
   use selection_types
   implicit none
   
-  integer, intent(in)            :: i_generator
+  integer, intent(in)            :: i_generator, subset
   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)
@@ -496,6 +292,14 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
   integer,allocatable               :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:)
   integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
   
+  logical :: monoAdo, monoBdo;
+  integer :: maskInd
+
+  PROVIDE fragment_count
+
+  monoAdo = .true.
+  monoBdo = .true.
+  
   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))
   
@@ -513,6 +317,23 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
   call bitstring_to_list_ab(hole    , hole_list    , N_holes    , N_int)
   call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
 
+!  ! ======
+!  ! If the subset doesn't exist, return
+!  logical :: will_compute
+!  will_compute = subset == 0
+!
+!  if (.not.will_compute) then
+!    maskInd = N_holes(1)*N_holes(2) + N_holes(2)*((N_holes(2)-1)/2) + N_holes(1)*((N_holes(1)-1)/2)
+!    will_compute = (maskInd >= subset)
+!    if (.not.will_compute) then
+!      return
+!    endif
+!  endif
+!  ! ======
+
+  
+  integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
+  allocate (preinteresting_det(N_int,2,N_det))
 
   preinteresting(0) = 0
   prefullinteresting(0) = 0
@@ -523,17 +344,23 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
   end do
   
   do i=1,N_det
-    nt = 0
-    do j=1,N_int
+    mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
+    mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
+    nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) 
+    do j=2,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))
+      nt = 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
+        do j=1,N_int
+          preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted(j,1,i)
+          preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted(j,2,i)
+        enddo
       else if(nt <= 2) then
         prefullinteresting(0) += 1
         prefullinteresting(prefullinteresting(0)) = i
@@ -542,36 +369,48 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
   end do
   
 
+  maskInd = -1
+  integer :: nb_count
   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
+      negMask = not(pmask)
       
       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))
+        mobMask(1,1) = iand(negMask(1,1), preinteresting_det(1,1,ii))
+        mobMask(1,2) = iand(negMask(1,2), preinteresting_det(1,2,ii))
+        nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
+        do j=2,N_int
+          mobMask(j,1) = iand(negMask(j,1), preinteresting_det(j,1,ii))
+          mobMask(j,2) = iand(negMask(j,2), preinteresting_det(j,2,ii))
+          nt = 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)
+          minilist(1,1,interesting(0)) = preinteresting_det(1,1,ii)
+          minilist(1,2,interesting(0)) = preinteresting_det(1,2,ii)
+          do j=2,N_int
+            minilist(j,1,interesting(0)) = preinteresting_det(j,1,ii)
+            minilist(j,2,interesting(0)) = preinteresting_det(j,2,ii)
+          enddo
           if(nt <= 2) then
             fullinteresting(0) += 1
             fullinteresting(fullinteresting(0)) = i
-            fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i)
+            fullminilist(1,1,fullinteresting(0)) = preinteresting_det(1,1,ii)
+            fullminilist(1,2,fullinteresting(0)) = preinteresting_det(1,2,ii)
+            do j=2,N_int
+              fullminilist(j,1,fullinteresting(0)) = preinteresting_det(j,1,ii)
+              fullminilist(j,2,fullinteresting(0)) = preinteresting_det(j,2,ii)
+            enddo
           end if
         end if
       end do
@@ -579,54 +418,81 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
       do ii=1,prefullinteresting(0)
         i = prefullinteresting(ii)
         nt = 0
-        do j=1,N_int
+        mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
+        mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
+        nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
+        do j=2,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))
+          nt = 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)
+          fullminilist(1,1,fullinteresting(0)) = psi_det_sorted(1,1,i)
+          fullminilist(1,2,fullinteresting(0)) = psi_det_sorted(1,2,i)
+          do j=2,N_int
+            fullminilist(j,1,fullinteresting(0)) = psi_det_sorted(j,1,i)
+            fullminilist(j,2,fullinteresting(0)) = psi_det_sorted(j,2,i)
+          enddo
         end if
       end do
       
+
+
       do s2=s1,2
         sp = s1
+        
         if(s1 /= s2) sp = 3
         
         ib = 1
         if(s1 == s2) ib = i1+1
+        monoAdo = .true.
         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)
           
+          h2 = hole_list(i2,s2)
+          call apply_hole(pmask, s2,h2, mask, ok, N_int)
           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 j=1,mo_tot_num
+            bannedOrb(j, 1) = .true.
+            bannedOrb(j, 2) = .true.
+          enddo
           do s3=1,2
             do i=1,N_particles(s3)
               bannedOrb(particle_list(i,s3), s3) = .false.
             enddo
           enddo
+          if(s1 /= s2) then
+            if(monoBdo) then
+              bannedOrb(h1,s1) = .false.
+            end if
+            if(monoAdo) then
+              bannedOrb(h2,s2) = .false.
+              monoAdo = .false.
+            end if
+          end if
 
-          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)
+          maskInd += 1
+          if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then  
+            
+            call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
+            if(fullMatch) cycle
+          
+            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)
+          end if
         enddo
+        if(s1 /= s2) monoBdo = .false.
       enddo
     enddo
   enddo
-end subroutine
+end 
+
 
 
 subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
@@ -670,7 +536,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
       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
       
@@ -684,6 +549,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         e_pert = 0.5d0 * ( tmp - delta_E)
         pt2(istate) = pt2(istate) + e_pert
         max_e_pert = min(e_pert,max_e_pert)
+!        ci(istate) = e_pert / mat(istate, p1, p2)
       end do
       
       if(dabs(max_e_pert) > buf%mini) then
@@ -691,7 +557,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
       end if
     end do
   end do
-end subroutine
+end 
 
 
 subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
@@ -710,6 +576,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
 !   logical :: bandon
 !   
 !   bandon = .false.
+  PROVIDE psi_phasemask psi_selectors_coef_transp
   mat = 0d0
   
   do i=1,N_int
@@ -719,35 +586,32 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
 
   do i=1, N_sel ! interesting(0)
     !i = interesting(ii)
+    if (interesting(i) < 0) then
+      stop 'prefetch interesting(i)'
+    endif
 
-    nt = 0
-    do j=1,N_int
+    
+    mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
+    mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
+    nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
+
+    if(nt > 4) cycle
+
+    do j=2,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))
+      nt = 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 (interesting(i) == i_gen) then
         if(sp == 3) then
-          banned(:,:,2) = transpose(banned(:,:,1))
+          do j=1,mo_tot_num
+            do k=1,mo_tot_num
+              banned(j,k,2) = banned(k,j,1)
+            enddo
+          enddo
         else
           do k=1,mo_tot_num
           do l=k+1,mo_tot_num
@@ -755,17 +619,35 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
           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
+
+    call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
+    call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
+    
+    perMask(1,1) = iand(mask(1,1), not(det(1,1,i)))
+    perMask(1,2) = iand(mask(1,2), not(det(1,2,i)))
+    do j=2,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_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
+    call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
+
+    if (interesting(i) >= i_gen) then
+        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
+    else 
+        if(nt == 4) call past_d2(banned, p, sp)
+        if(nt == 3) call past_d1(bannedOrb, p)
     end if
   end do
-end subroutine
+end 
 
 
 subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
@@ -773,7 +655,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
   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)
+  integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
   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)
@@ -822,20 +704,20 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
         end if
       end do
     else
-      do i = 1,2
+      h1 = h(1,1)
+      h2 = h(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)
+        do i = 1,2
+          puti = p(i, 1)
           
-        hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
-        mat(:, puti, putj) += coefs * hij
-      end do
+          if(banned(puti,putj,bant)) cycle
+          p1 = p(turn2(i), 1)
+          
+          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
 
@@ -883,7 +765,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
       end if
     end if
   end if
-end subroutine
+end 
 
 
 subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
@@ -891,7 +773,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
   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)
+  integer(1),intent(in) :: phasemask(2,N_int*bit_kind_size)
   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)
@@ -1050,7 +932,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
         mat(:, p1, p2) += coefs * hij
       end do
     end do
-end subroutine
+end 
 
 
 
@@ -1060,7 +942,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
   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)
+  integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
   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)
@@ -1088,8 +970,8 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
           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)
+          hij = integral8(p1, p2, h1, h2) * phase
         end if
         mat(:, p1, p2) += coefs(:) * hij
       end do
@@ -1112,7 +994,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
       end do
     end do
   end if
-end subroutine
+end 
  
 
 subroutine past_d1(bannedOrb, p)
@@ -1128,7 +1010,7 @@ subroutine past_d1(bannedOrb, p)
       bannedOrb(p(i, s), s) = .true.
     end do
   end do
-end subroutine
+end 
 
 
 subroutine past_d2(banned, p, sp)
@@ -1153,7 +1035,7 @@ subroutine past_d2(banned, p, sp)
       end do
     end do
   end if
-end subroutine
+end 
 
 
 
@@ -1194,9 +1076,37 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
       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)
+    call bitstring_to_list_in_selection(myMask(1,1), list(1), na, N_int)
+    call bitstring_to_list_in_selection(myMask(1,2), list(na+1), nb, N_int)
     banned(list(1), list(2)) = .true.
   end do genl
-end subroutine
+end 
 
+
+subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Gives the inidices(+1) of the bits set to 1 in the bit string
+  END_DOC
+  integer, intent(in)            :: Nint
+  integer(bit_kind), intent(in)  :: string(Nint)
+  integer, intent(out)           :: list(Nint*bit_kind_size)
+  integer, intent(out)           :: n_elements
+  
+  integer                        :: i, ishift
+  integer(bit_kind)              :: l
+  
+  n_elements = 0
+  ishift = 2
+  do i=1,Nint
+    l = string(i)
+    do while (l /= 0_bit_kind)
+      n_elements = n_elements+1
+      list(n_elements) = ishift+popcnt(l-1_bit_kind) - popcnt(l)
+      l = iand(l,l-1_bit_kind)
+    enddo
+    ishift = ishift + bit_kind_size
+  enddo
+  
+end

plugins/Full_CI_ZMQ/selection_buffer.irp.f

@@ -27,7 +27,7 @@ subroutine add_to_selection_buffer(b, det, val)
 
   if(dabs(val) >= b%mini) then
     b%cur += 1
-    b%det(:,:,b%cur) = det(:,:)
+    b%det(1:N_int,1:2,b%cur) = det(1:N_int,1:2)
     b%val(b%cur) = val
     if(b%cur == size(b%val)) then
       call sort_selection_buffer(b)
@@ -57,13 +57,15 @@ subroutine sort_selection_buffer(b)
   call dsort(absval, iorder, b%cur)
 
   do i=1, nmwen
-    detmp(:,:,i) = b%det(:,:,iorder(i))
+    detmp(1:N_int,1,i) = b%det(1:N_int,1,iorder(i))
+    detmp(1:N_int,2,i) = b%det(1:N_int,2,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%det = 0_bit_kind
+  b%val = 0d0
+  b%det(1:N_int,1,1:nmwen) = detmp(1:N_int,1,1:nmwen)
+  b%det(1:N_int,2,1:nmwen) = detmp(1:N_int,2,1:nmwen)
+  b%val(1:nmwen) = vals(1:nmwen)
   b%mini = max(b%mini,dabs(b%val(b%N)))
   b%cur = nmwen
 end subroutine

plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f

@@ -12,8 +12,8 @@ program selection_slave
 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 pt2_e0_denominator mo_tot_num N_int
+  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 pt2_e0_denominator mo_tot_num N_int fragment_count
 end
 
 subroutine run_wf
@@ -23,16 +23,19 @@ subroutine run_wf
   integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
   integer(ZMQ_PTR) :: zmq_to_qp_run_socket
   double precision :: energy(N_states)
-  character*(64) :: states(2)
+  character*(64) :: states(4)
   integer :: rc, i
+  logical :: force_update
   
   call provide_everything
   
   zmq_context = f77_zmq_ctx_new ()
   states(1) = 'selection'
   states(2) = 'davidson'
+  states(3) = 'pt2'
 
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  force_update = .True.
 
   do
 
@@ -52,7 +55,7 @@ subroutine run_wf
   
       !$OMP PARALLEL PRIVATE(i)
       i = omp_get_thread_num()
-      call selection_slave_tcp(i, energy)
+      call run_selection_slave(0,i,energy)
       !$OMP END PARALLEL
       print *,  'Selection done'
 
@@ -62,46 +65,34 @@ subroutine run_wf
       ! --------
 
       print *,  'Davidson'
-      call davidson_miniserver_get()
+      call davidson_miniserver_get(force_update)
+      force_update = .False.
       !$OMP PARALLEL PRIVATE(i)
       i = omp_get_thread_num()
       call davidson_slave_tcp(i)
       !$OMP END PARALLEL
       print *,  'Davidson done'
 
+    else if (trim(zmq_state) == 'pt2') then
+
+      ! PT2
+      ! ---
+
+      print *,  'PT2'
+      call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
+  
+      logical :: lstop
+      lstop = .False.
+      !$OMP PARALLEL PRIVATE(i)
+      i = omp_get_thread_num()
+      call run_pt2_slave(0,i,energy,lstop)
+      !$OMP END PARALLEL
+      print *,  'PT2 done'
+
     endif
 
   end do
 end
 
-subroutine update_energy(energy)
-  implicit none
-  double precision, intent(in) :: energy(N_states)
-  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,N_states
-      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)
-  integer, intent(in)            :: i
-
-  call run_selection_slave(0,i,energy)
-end
 

plugins/Full_CI_ZMQ/selection_slave.irp.f

@@ -13,7 +13,7 @@ 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 pt2_e0_denominator mo_tot_num N_int
+   PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count
 end
 
 subroutine run_wf
@@ -60,28 +60,6 @@ subroutine run_wf
   end do
 end
 
-subroutine update_energy(energy)
-  implicit none
-  double precision, intent(in) :: energy(N_states)
-  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,N_states
-      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

plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f

@@ -0,0 +1,109 @@
+program fci_zmq
+  implicit none
+  integer                        :: i,j,k
+  logical, external              :: detEq
+  
+  double precision, allocatable  :: pt2(:)
+  integer                        :: Nmin, Nmax
+  integer                        :: n_det_before, to_select
+  double precision               :: threshold_davidson_in, ratio, E_ref
+
+  double precision, allocatable  :: psi_coef_ref(:,:)
+  integer(bit_kind), allocatable :: psi_det_ref(:,:,:)
+
+  
+  allocate (pt2(N_states))
+  
+  pt2 = 1.d0
+  threshold_davidson_in = threshold_davidson
+  threshold_davidson = threshold_davidson_in * 100.d0
+  SOFT_TOUCH threshold_davidson 
+  
+  ! Stopping criterion is the PT2max
+
+  double precision               :: E_CI_before(N_states)
+  do while (dabs(pt2(1)) > pt2_max)
+    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 *,  '-----'
+    E_CI_before(1:N_states) = CI_energy(1:N_states)
+    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+
+    n_det_before = N_det
+    to_select = N_det
+    to_select = max(64-to_select, to_select)
+    call ZMQ_selection(to_select, pt2)
+    
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    call diagonalize_CI
+    call save_wavefunction
+    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  enddo
+
+  threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
+  threshold_generators = max(threshold_generators,threshold_generators_pt2)
+  threshold_davidson = threshold_davidson_in
+  TOUCH threshold_selectors threshold_generators threshold_davidson
+  call diagonalize_CI
+  call ZMQ_selection(0, pt2)
+
+  E_ref = CI_energy(1) + pt2(1)
+  print *,  'Est FCI   = ', E_ref
+
+  Nmax = N_det
+  Nmin = 2
+  allocate (psi_coef_ref(size(psi_coef_sorted,1),size(psi_coef_sorted,2)))
+  allocate (psi_det_ref(N_int,2,size(psi_det_sorted,3)))
+  psi_coef_ref = psi_coef_sorted
+  psi_det_ref = psi_det_sorted
+  psi_det = psi_det_sorted
+  psi_coef = psi_coef_sorted
+  TOUCH psi_coef psi_det
+  do while (Nmax-Nmin > 1)
+    psi_coef = psi_coef_ref
+    psi_det  = psi_det_ref
+    TOUCH psi_det psi_coef
+    call diagonalize_CI
+    ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
+    if (ratio < var_pt2_ratio) then
+        Nmin = N_det
+    else
+        Nmax = N_det
+        psi_coef_ref = psi_coef
+        psi_det_ref  = psi_det
+        TOUCH psi_det psi_coef
+    endif
+    N_det = Nmin + (Nmax-Nmin)/2
+    print *,  '-----'
+    print *,  'Det min, Det max: ', Nmin, Nmax
+    print *,  'Ratio           : ', ratio, '  ~  ', var_pt2_ratio
+    print *,  'N_det     = ', N_det
+    print *,  'E         = ', CI_energy(1)
+    call save_wavefunction
+  enddo
+  call ZMQ_selection(0, pt2)
+  print *,  '------'
+  print *,  'HF_energy = ', HF_energy
+  print *,  'Est FCI   = ', E_ref
+  print *,  'E         = ', CI_energy(1)
+  print *,  'PT2       = ', pt2(1)
+  print *,  'E+PT2     = ', CI_energy(1)+pt2(1)
+
+  E_CI_before(1:N_states) = CI_energy(1:N_states)
+  call save_wavefunction
+  call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
+end
+
+
+
+

plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f

@@ -0,0 +1,95 @@
+program fci_zmq
+  implicit none
+  integer                        :: i,j,k
+  logical, external              :: detEq
+  
+  double precision, allocatable  :: pt2(:)
+  integer                        :: Nmin, Nmax
+  integer                        :: n_det_before, to_select
+  double precision               :: threshold_davidson_in, ratio, E_ref, pt2_ratio
+  
+  allocate (pt2(N_states))
+  
+  pt2 = 1.d0
+  threshold_davidson_in = threshold_davidson
+  threshold_davidson = threshold_davidson_in * 100.d0
+  SOFT_TOUCH threshold_davidson 
+  
+  double precision               :: E_CI_before(N_states)
+  do while (dabs(pt2(1)) > pt2_max)
+    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 *,  '-----'
+    E_CI_before(1:N_states) = CI_energy(1:N_states)
+    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+
+    n_det_before = N_det
+    to_select = N_det
+    to_select = max(64-to_select, to_select)
+    call ZMQ_selection(to_select, pt2)
+    
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    call diagonalize_CI
+    call save_wavefunction
+    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  enddo
+
+  threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
+  threshold_generators = max(threshold_generators,threshold_generators_pt2)
+  threshold_davidson = threshold_davidson_in
+  TOUCH threshold_selectors threshold_generators threshold_davidson
+  call diagonalize_CI
+  call ZMQ_selection(0, pt2)
+
+  E_ref = CI_energy(1) + pt2(1)
+  pt2_ratio = (E_ref + pt2_max - HF_energy) / (E_ref - HF_energy)
+  print *,  'Est FCI   = ', E_ref
+
+  Nmax = N_det
+  Nmin = N_det/8
+  do while (Nmax-Nmin > 1)
+    call diagonalize_CI
+    ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    TOUCH psi_coef psi_det
+    if (ratio < pt2_ratio) then
+        Nmin = N_det
+        to_select = (Nmax-Nmin)/2
+        call ZMQ_selection(to_select, pt2)
+    else
+        Nmax = N_det
+        N_det = Nmin + (Nmax-Nmin)/2
+    endif
+    print *,  '-----'
+    print *,  'Det min, Det max: ', Nmin, Nmax
+    print *,  'Ratio           : ', ratio, '  ~  ', pt2_ratio
+    print *,  'HF_energy = ', HF_energy
+    print *,  'Est FCI   = ', E_ref
+    print *,  'N_det     = ', N_det
+    print *,  'E         = ', CI_energy(1)
+    print *,  'PT2       = ', pt2(1)
+  enddo
+  call ZMQ_selection(0, pt2)
+  print *,  '------'
+  print *,  'E         = ', CI_energy(1)
+  print *,  'PT2       = ', pt2(1)
+
+  E_CI_before(1:N_states) = CI_energy(1:N_states)
+  call save_wavefunction
+  call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
+end
+
+
+
+

plugins/Full_CI_ZMQ/zmq_selection.irp.f

@@ -0,0 +1,114 @@
+subroutine ZMQ_selection(N_in, pt2)
+  use f77_zmq
+  use selection_types
+  
+  implicit none
+  
+  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)
+  
+  
+  PROVIDE fragment_count
+
+  if (.True.) then
+    PROVIDE pt2_e0_denominator
+    N = max(N_in,1)
+    provide nproc
+    call new_parallel_job(zmq_to_qp_run_socket,"selection")
+    call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
+    call zmq_set_running(zmq_to_qp_run_socket)
+    call create_selection_buffer(N, N*2, b)
+  endif
+
+  character(len=:), allocatable  :: task 
+  task = repeat(' ',20*N_det_generators)
+  do i= 1, N_det_generators
+    write(task(20*(i-1)+1:20*i),'(I9,X,I9,''|'')') i, N
+  end do
+  call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+
+  !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc+1)
+  i = omp_get_thread_num()
+  if (i==0) then
+    call selection_collector(b, pt2)
+  else
+    call selection_slave_inproc(i)
+  endif
+  !$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) 
+    call copy_H_apply_buffer_to_wf()
+    if (s2_eig) then
+      call make_s2_eigenfunction
+    endif
+    call save_wavefunction
+  endif
+end subroutine
+
+
+subroutine selection_slave_inproc(i)
+  implicit none
+  integer, intent(in)            :: i
+
+  call run_selection_slave(1,i,pt2_e0_denominator)
+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
+

plugins/Hartree_Fock/localize_mos.irp.f

@@ -0,0 +1,75 @@
+program localize_mos
+  implicit none
+  integer :: rank, i,j,k
+  double precision, allocatable :: W(:,:)
+  double precision :: f, f_incr
+
+  allocate (W(ao_num,ao_num))
+
+  W = 0.d0
+  do k=1,elec_beta_num
+    do j=1,ao_num
+      do i=1,ao_num
+        W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k)
+      enddo
+    enddo
+  enddo
+
+!  call svd_mo(ao_num,elec_beta_num,W, size(W,1), &
+!    mo_coef(1,1),size(mo_coef,1))
+  call cholesky_mo(ao_num,elec_beta_num,W, size(W,1), &
+    mo_coef(1,1),size(mo_coef,1),1.d-6,rank)
+  print *,  rank
+
+  if (elec_alpha_num>elec_alpha_num) then
+    W = 0.d0
+    do k=elec_beta_num+1,elec_alpha_num
+      do j=1,ao_num
+        do i=1,ao_num
+          W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k)
+        enddo
+      enddo
+    enddo
+
+!    call svd_mo(ao_num,elec_alpha_num-elec_beta_num,W, size(W,1), &
+!    mo_coef(1,1),size(mo_coef,1))
+    call cholesky_mo(ao_num,elec_alpha_num-elec_beta_num,W, size(W,1), &
+      mo_coef(1,elec_beta_num+1),size(mo_coef,1),1.d-6,rank)
+    print *,  rank
+  endif
+
+  W = 0.d0
+  do k=elec_alpha_num+1,mo_tot_num
+    do j=1,ao_num
+      do i=1,ao_num
+        W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k)
+      enddo
+    enddo
+  enddo
+
+!  call svd_mo(ao_num,mo_tot_num-elec_alpha_num,W, size(W,1), &
+!    mo_coef(1,1),size(mo_coef,1))
+  call cholesky_mo(ao_num,mo_tot_num-elec_alpha_num,W, size(W,1), &
+    mo_coef(1,elec_alpha_num+1),size(mo_coef,1),1.d-6,rank)
+  print *,  rank
+  mo_label = "Localized"
+
+  TOUCH mo_coef
+
+  W(1:ao_num,1:mo_tot_num) = mo_coef(1:ao_num,1:mo_tot_num)
+  integer :: iorder(mo_tot_num)
+  double precision :: s(mo_tot_num), swap(ao_num)
+  do k=1,mo_tot_num
+    iorder(k) = k
+    s(k) = Fock_matrix_diag_mo(k)
+  enddo
+  call dsort(s(1),iorder(1),elec_beta_num)
+  call dsort(s(elec_beta_num+1),iorder(elec_beta_num+1),elec_alpha_num-elec_beta_num)
+  call dsort(s(elec_alpha_num+1),iorder(elec_alpha_num+1),mo_tot_num-elec_alpha_num)
+  do k=1,mo_tot_num
+    mo_coef(1:ao_num,k) = W(1:ao_num,iorder(k))
+    print *,  k, s(k)
+  enddo
+  call save_mos
+
+end

plugins/MRCC_Utils/H_apply.irp.f

@@ -31,7 +31,7 @@ s.set_perturbation("epstein_nesbet_2x2")
 s.unset_openmp()
 print s
 
-s = H_apply_zmq("mrcepa_PT2")
+s = H_apply("mrcepa_PT2")
 s.energy = "psi_energy"
 s.set_perturbation("epstein_nesbet_2x2")
 s.unset_openmp()

plugins/MRCC_Utils/davidson.irp.f

@@ -35,21 +35,20 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,N_st_diag,Ni
   PROVIDE mo_bielec_integrals_in_map
   allocate(H_jj(sze))
   
+  H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint) 
   !$OMP PARALLEL DEFAULT(NONE)                                       &
       !$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
+  !$OMP DO 
+  do i=2,sze
     H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) 
   enddo
   !$OMP END DO 
-  !$OMP DO SCHEDULE(guided)
-  do i=1,N_det_ref
-    H_jj(idx_ref(i)) +=  delta_ii(istate,i)
-  enddo
-  !$OMP END DO 
   !$OMP END PARALLEL
 
+  do i=1,N_det_ref
+    H_jj(idx_ref(i)) +=  delta_ii(istate,i)
+  enddo
   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
@@ -224,17 +223,6 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_s
           W(i,k,iter+1) = 0.d0
         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))
@@ -276,27 +264,11 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_s
       
       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),        &
@@ -429,7 +401,7 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8)
   allocate(vt(sze_8,N_st))
   Vt = 0.d0
   
-  !$OMP DO SCHEDULE(dynamic)
+  !$OMP DO SCHEDULE(static,1)
   do sh=1,shortcut(0,1)
     do sh2=sh,shortcut(0,1)
       exa = 0
@@ -468,9 +440,9 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8)
       enddo
     enddo
   enddo
-  !$OMP END DO NOWAIT
+  !$OMP END DO 
   
-  !$OMP DO SCHEDULE(dynamic)
+  !$OMP DO SCHEDULE(static,1)
   do sh=1,shortcut(0,2)
     do i=shortcut(sh,2),shortcut(sh+1,2)-1
       org_i = sort_idx(i,2)
@@ -490,7 +462,7 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8)
       end do
     end do
   enddo
-  !$OMP END DO NOWAIT
+  !$OMP END DO
   
   !$OMP DO 
   do ii=1,n_det_ref
@@ -505,13 +477,12 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8)
   enddo
   !$OMP END DO
 
-  !$OMP CRITICAL
   do istate=1,N_st
     do i=n,1,-1
+      !$OMP ATOMIC
       v_0(i,istate) = v_0(i,istate) + vt(i,istate)
     enddo
   enddo
-  !$OMP END CRITICAL
 
   deallocate(vt)
   !$OMP END PARALLEL
@@ -562,22 +533,23 @@ subroutine davidson_diag_mrcc_hs2(dets_in,u_in,dim_in,energies,sze,N_st,N_st_dia
   PROVIDE mo_bielec_integrals_in_map 
   allocate(H_jj(sze), S2_jj(sze))
   
+  H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint)
+  call get_s2(dets_in(1,1,1),dets_in(1,1,1),Nint,S2_jj(1))
   !$OMP PARALLEL DEFAULT(NONE)                                       &
       !$OMP  SHARED(sze,H_jj,S2_jj, dets_in,Nint,N_det_ref,delta_ii, &
       !$OMP  idx_ref, istate)  &
       !$OMP  PRIVATE(i)
-  !$OMP DO SCHEDULE(guided)
-  do i=1,sze
+  !$OMP DO 
+  do i=2,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)
+  !$OMP END PARALLEL
+
   do i=1,N_det_ref
     H_jj(idx_ref(i)) +=  delta_ii(istate,i)
   enddo
-  !$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)
@@ -1094,6 +1066,7 @@ subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_i
     enddo
   enddo
   !$OMP END DO
+
   !$OMP DO SCHEDULE(guided)
   do sh=1,shortcut(0,2)
     do i=shortcut(sh,2),shortcut(sh+1,2)-1
@@ -1142,14 +1115,14 @@ subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_i
 ! End Specific to dressing
 ! ------------------------
 
-  !$OMP CRITICAL
   do istate=1,N_st
     do i=n,1,-1
+      !$OMP ATOMIC
       v_0(i,istate) = v_0(i,istate) + vt(istate,i)
+      !$OMP ATOMIC
       s_0(i,istate) = s_0(i,istate) + st(istate,i)
     enddo
   enddo
-  !$OMP END CRITICAL
 
   deallocate(vt,st)
   !$OMP END PARALLEL

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -5,6 +5,7 @@ use bitmasks
 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) ]
@@ -62,6 +63,65 @@ END_PROVIDER
 
 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) ]
+!&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states, N_det_non_ref) ] 
+!  implicit none
+!  BEGIN_DOC
+!  ! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
+!  END_DOC
+!  integer :: i,k
+!  double precision               :: ihpsi_current(N_states)
+!  integer                        :: i_pert_count
+!  double precision               :: hii, E2(N_states), E2var(N_states)
+!  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
+!
+!  E2 = 0.d0
+!  E2var = 0.d0
+!  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) = psi_non_ref_coef(i,k)/ihpsi_current(k) 
+!      lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
+!      E2(k) += ihpsi_current(k)*ihpsi_current(k) / (psi_ref_energy_diagonalized(k)-hii)
+!      E2var(k) += ihpsi_current(k) * psi_non_ref_coef(i,k)
+!    enddo
+!  enddo
+!
+!  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) = psi_non_ref_coef(i,k)/ihpsi_current(k) 
+!      lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) * E2var(k)/E2(k)
+!    enddo
+!  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*,'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) ]
@@ -758,10 +818,8 @@ END_PROVIDER
     factor = 1.d0
     resold = huge(1.d0)
 
-    do k=0,10*hh_nex
+    do k=0,hh_nex/4
       res = 0.d0
-      !$OMP PARALLEL default(shared) private(cx, i, a_col, a_coll) reduction(+:res)
-      !$OMP DO
       do a_coll = 1, n_exc_active
         a_col = active_pp_idx(a_coll)
         cx = 0.d0
@@ -772,21 +830,23 @@ END_PROVIDER
         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
-      !$OMP END DO
-      !$OMP END PARALLEL
       
       if (res > resold) then
         factor = factor * 0.5d0
       endif
+      
+      if(iand(k, 127) == 0) then
+        print *, k, res, 1.d0 - res/resold
+      endif
+      
+      if ( (res < 1d-10).or.(res/resold > 0.99d0) ) then
+        exit
+      endif
       resold = res
 
-      if(iand(k, 4095) == 0) then
-        print *, "res ", k, res
-      end if
-      
-      if(res < 1d-10) exit
     end do
     dIj_unique(1:size(X), s) = X(1:size(X))
+    print *, k, res, 1.d0 - res/resold
 
   enddo
 
@@ -818,21 +878,23 @@ END_PROVIDER
         
    do s=1,N_states
      norm = 0.d0
-     double precision               :: f
+     double precision               :: f, g, gmax
+     gmax = 1.d0*maxval(dabs(psi_non_ref_coef(:,s)))
      do i=1,N_det_non_ref
-       if (rho_mrcc(i,s) == 0.d0) then
-         rho_mrcc(i,s) = 1.d-32
-       endif
-
        if (lambda_type == 2) then
          f = 1.d0
        else
+        if (rho_mrcc(i,s) == 0.d0) then
+          cycle
+        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)
+!        g = 1.d0+dabs(gmax / psi_non_ref_coef(i,s) )
+        g = 2.d0+100.d0*exp(-20.d0*dabs(psi_non_ref_coef(i,s)/gmax))
+        f = min(f, g)
+        f = max(f,-g)
       endif
 
        norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
@@ -844,24 +906,20 @@ END_PROVIDER
      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)
+     norm = 0.d0
+     do i=1,N_det_non_ref
+       norm = norm + psi_non_ref_coef(i,s)*psi_non_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)
+     norm = norm*f
      if (dsqrt(norm) > 1.d0) then
        stop 'Error : Norm of the SD larger than the norm of the reference.'
      endif
 
-     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
@@ -892,6 +950,53 @@ END_PROVIDER
 
 
 
+!double precision function f_fit(x)
+!  implicit none
+!  double precision :: x
+!  f_fit = 0.d0
+!  return
+!  if (x < 0.d0) then
+!    f_fit = 0.d0
+!  else if (x < 1.d0) then
+!    f_fit = 1.d0/0.367879441171442 * ( x**2 * exp(-x**2))
+!  else
+!    f_fit = 1.d0
+!  endif
+!end
+!
+!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, c, a, b, d
+!
+!  call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
+!  call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
+!
+!  a = lambda_pert(s,i)
+!  b = lambda_mrcc(s,i)
+!  c = f_fit(a/b)
+!
+!  d = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase* rho_mrcc(i,s)
+!
+!  c = f_fit(a*HIi/d)
+!
+!  get_dij_index = HIi * a * c + (1.d0 - c) * d
+!  get_dij_index = d
+!  return
+!
+!  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 if(lambda_type == 1) then
+!    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)
+!  else if(lambda_type == 2) 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) 
+!  end if
+!end function
 
 double precision function get_dij_index(II, i, s, Nint)
   integer, intent(in) :: II, i, s, Nint
@@ -1031,6 +1136,22 @@ end function
   end do
   hh_shortcut(hh_shortcut(0)+1) = s+1
   
+  if (hh_shortcut(0) > N_hh_exists) then
+    print *,  'Error in ', irp_here
+    print *,  'hh_shortcut(0) :', hh_shortcut(0)
+    print *,  'N_hh_exists : ', N_hh_exists
+    print *,  'Is your active space defined?'
+    stop
+  endif
+
+  if (hh_shortcut(hh_shortcut(0)+1)-1 > N_pp_exists) then
+    print *,  'Error 1 in ', irp_here
+    print *,  'hh_shortcut(hh_shortcut(0)+1)-1 :', hh_shortcut(hh_shortcut(0)+1)-1 
+    print *,  'N_pp_exists : ', N_pp_exists
+    print *,  'Is your active space defined?'
+    stop
+  endif
+
   do s=2,4,2
     do i=1,hh_shortcut(0)
       if(hh_exists(s, i) == 0) then
@@ -1041,6 +1162,7 @@ end function
       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

plugins/Psiref_CAS/psi_ref.irp.f

@@ -78,3 +78,37 @@ END_PROVIDER
  enddo
 
 END_PROVIDER
+ BEGIN_PROVIDER [double precision, norm_psi_ref, (N_states)]
+&BEGIN_PROVIDER [double precision, inv_norm_psi_ref, (N_states)]
+  implicit none
+  integer :: i,j
+  norm_psi_ref = 0.d0
+  do j = 1, N_states
+   do i = 1, N_det_ref
+    norm_psi_ref(j) += psi_ref_coef(i,j) * psi_ref_coef(i,j)
+   enddo
+   inv_norm_psi_ref(j) = 1.d0/(dsqrt(norm_psi_Ref(j)))
+   print *,  inv_norm_psi_ref(j)
+  enddo
+
+ END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, psi_ref_coef_interm_norm, (N_det_ref,N_states)]
+  implicit none
+  integer :: i,j
+  do j = 1, N_states
+   do i = 1, N_det_ref
+    psi_ref_coef_interm_norm(i,j) = inv_norm_psi_ref(j) * psi_ref_coef(i,j)
+   enddo
+  enddo
+ END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, psi_non_ref_coef_interm_norm, (N_det_non_ref,N_states)]
+  implicit none
+  integer :: i,j
+  do j = 1, N_states
+   do i = 1, N_det_non_ref
+    psi_non_ref_coef_interm_norm(i,j) = psi_non_ref_coef(i,j) * inv_norm_psi_ref(j)
+   enddo
+  enddo
+ END_PROVIDER 

plugins/Psiref_Utils/psi_ref_utils.irp.f

@@ -98,8 +98,7 @@ END_PROVIDER
  enddo
  N_det_non_ref = i_non_ref
  if (N_det_non_ref < 1) then
-   print *,  'Error : All determinants are in the reference'
-   stop -1
+   print *,  'Warning : All determinants are in the reference'
  endif
 END_PROVIDER
 

plugins/Psiref_threshold/psi_ref.irp.f

@@ -1,5 +1,44 @@
 use bitmasks
 
+! BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
+!&BEGIN_PROVIDER [ double precision, psi_ref_coef,  (psi_det_size,n_states) ]
+!&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
+!&BEGIN_PROVIDER [ integer, N_det_ref ]
+!  implicit none
+!  BEGIN_DOC
+!  ! Reference wave function, defined as determinants with amplitudes > 0.05
+!  ! idx_ref gives the indice of the ref determinant in psi_det.
+!  END_DOC
+!  integer                        :: i, k, l
+!  logical                        :: good
+!  double precision, parameter    :: threshold=0.01d0
+!  double precision               :: t(N_states)
+!  N_det_ref = 0
+!  do l = 1, N_states
+!    t(l) = threshold * abs_psi_coef_max(l)
+!  enddo
+!  do i=1,N_det
+!    good = .False.
+!    do l=1, N_states
+!     psi_ref_coef(i,l) = 0.d0
+!     good = good.or.(dabs(psi_coef(i,l)) > t(l))
+!    enddo
+!    if (good) then
+!      N_det_ref = N_det_ref+1
+!      do k=1,N_int
+!        psi_ref(k,1,N_det_ref) = psi_det(k,1,i)
+!        psi_ref(k,2,N_det_ref) = psi_det(k,2,i)
+!      enddo
+!      idx_ref(N_det_ref) = i
+!      do k=1,N_states
+!        psi_ref_coef(N_det_ref,k) = psi_coef(i,k)
+!      enddo
+!    endif
+!  enddo
+!  call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
+!
+!END_PROVIDER
+
  BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
 &BEGIN_PROVIDER [ double precision, psi_ref_coef,  (psi_det_size,n_states) ]
 &BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
@@ -10,30 +49,16 @@ use bitmasks
   ! idx_ref gives the indice of the ref determinant in psi_det.
   END_DOC
   integer                        :: i, k, l
-  logical                        :: good
-  double precision, parameter    :: threshold=0.05d0
-  double precision               :: t(N_states)
-  N_det_ref = 0
-  do l = 1, N_states
-    t(l) = threshold * abs_psi_coef_max(l)
-  enddo
-  do i=1,N_det
-    good = .False.
-    do l=1, N_states
-     psi_ref_coef(i,l) = 0.d0
-     good = good.or.(dabs(psi_coef(i,l)) > t(l))
+  double precision, parameter    :: threshold=0.01d0
+
+  call find_reference(threshold, N_det_ref, idx_ref)
+  do l=1,N_states
+    do i=1,N_det_ref
+      psi_ref_coef(i,l) = psi_coef(idx_ref(i), l)
     enddo
-    if (good) then
-      N_det_ref = N_det_ref+1
-      do k=1,N_int
-        psi_ref(k,1,N_det_ref) = psi_det(k,1,i)
-        psi_ref(k,2,N_det_ref) = psi_det(k,2,i)
-      enddo
-      idx_ref(N_det_ref) = i
-      do k=1,N_states
-        psi_ref_coef(N_det_ref,k) = psi_coef(i,k)
-      enddo
-    endif
+  enddo
+  do i=1,N_det_ref
+    psi_ref(:,:,i) = psi_det(:,:,idx_ref(i))
   enddo
   call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
 

plugins/analyze_wf/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Determinants

plugins/analyze_wf/README.rst

@@ -0,0 +1,12 @@
+==========
+analyze_wf
+==========
+
+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.

plugins/analyze_wf/analyze_wf.irp.f

@@ -0,0 +1,70 @@
+program analyze_wf
+  implicit none
+  BEGIN_DOC
+! Wave function analyzis
+  END_DOC
+  read_wf = .True.
+  SOFT_TOUCH read_wf
+  call run()
+end
+
+subroutine run
+  implicit none
+  integer                        :: istate, i
+  integer                        :: class(0:mo_tot_num,5)
+  double precision               :: occupation(mo_tot_num)
+
+  write(*,'(A)')  'MO Occupation'
+  write(*,'(A)')  '============='
+  write(*,'(A)')  ''
+  do istate=1,N_states
+    call get_occupation_from_dets(occupation,1)
+    write(*,'(A)')  ''
+    write(*,'(A,I3)'),  'State ', istate
+    write(*,'(A)')  '---------------'
+    write(*,'(A)')  ''
+    write (*,'(A)')  '======== ================'
+    class = 0
+    do i=1,mo_tot_num
+      write (*,'(I8,X,F16.10)')  i, occupation(i)
+      if (occupation(i) > 1.999d0) then
+        class(0,1) += 1
+        class( class(0,1), 1) = i
+      else if (occupation(i) > 1.95d0) then
+        class(0,2) += 1
+        class( class(0,2), 2) = i
+      else if (occupation(i) < 0.001d0) then
+        class(0,5) += 1
+        class( class(0,5), 5) = i
+      else if (occupation(i) < 0.01d0) then
+        class(0,4) += 1
+        class( class(0,4), 4) = i
+      else 
+        class(0,3) += 1
+        class( class(0,3), 3) = i
+      endif
+    enddo
+    write (*,'(A)')  '======== ================'
+    write (*,'(A)')  ''
+
+    write (*,'(A)')  'Suggested classes'
+    write (*,'(A)')  '-----------------'
+    write (*,'(A)')  ''
+    write (*,'(A)')  'Core :'
+    write (*,*)      (class(i,1), ',', i=1,class(0,1))
+    write (*,*)      ''
+    write (*,'(A)')  'Inactive :'
+    write (*,*)      (class(i,2), ',', i=1,class(0,2))
+    write (*,'(A)')  ''
+    write (*,'(A)')  'Active :'
+    write (*,*)      (class(i,3), ',', i=1,class(0,3))
+    write (*,'(A)')  ''
+    write (*,'(A)')  'Virtual :'
+    write (*,*)      (class(i,4), ',', i=1,class(0,4))
+    write (*,'(A)')  ''
+    write (*,'(A)')  'Deleted :'
+    write (*,*)      (class(i,5), ',', i=1,class(0,5))
+    write (*,'(A)')  ''
+  enddo
+
+end

plugins/analyze_wf/occupation.irp.f

@@ -0,0 +1,23 @@
+subroutine get_occupation_from_dets(occupation, istate)
+  implicit none
+  double precision, intent(out)  :: occupation(mo_tot_num)
+  integer, intent(in)            :: istate
+  BEGIN_DOC
+  ! Returns the average occupation of the MOs
+  END_DOC
+  integer                        :: i,j, ispin
+  integer                        :: list(N_int*bit_kind_size,2)
+  integer                        :: n_elements(2)
+  double precision               :: c
+  
+  occupation = 0.d0
+  do i=1,N_det
+    c = psi_coef(i,istate)*psi_coef(i,istate)
+    call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int)
+    do ispin=1,2
+      do j=1,n_elements(ispin)
+        occupation( list(j,ispin) ) += c
+      enddo
+    enddo
+  enddo
+end

plugins/mrcc_selected/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-5
+
+[n_it_max_dressed_ci]
+type: Strictly_positive_int
+doc: Maximum number of dressed CI iterations
+interface: ezfio,provider,ocaml
+default: 10
+

plugins/mrcc_selected/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Perturbation Selectors_full Generators_full Psiref_threshold MRCC_Utils ZMQ

plugins/mrcc_selected/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.

plugins/mrcc_selected/dressing.irp.f

@@ -534,63 +534,9 @@ END_PROVIDER
 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) ]
-&BEGIN_PROVIDER [ double precision, delta_cas_s2, (N_det_ref, N_det_ref, N_states) ]
+ BEGIN_PROVIDER [ double precision, delta_ref, (N_det_ref, N_det_ref, N_states) ]
+&BEGIN_PROVIDER [ double precision, delta_ref_s2, (N_det_ref, N_det_ref, N_states) ]
   use bitmasks
   implicit none
   integer :: i,j,k
@@ -600,22 +546,22 @@ END_PROVIDER
    
   provide lambda_mrcc dIj
   do i_state = 1, N_states
-    !$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Sjk,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,delta_cas_s2,N_det_ref,dij)
+    !$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Sjk,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_ref,delta_ref_s2,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
-        delta_cas_s2(i,j,i_state) = 0d0
+        delta_ref(i,j,i_state) = 0d0
+        delta_ref_s2(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 get_s2(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Sjk)
           
-          delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
-          delta_cas_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k)
+          delta_ref(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
+          delta_ref_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k)
         end do
-        delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
-        delta_cas_s2(j,i,i_state) = delta_cas_s2(i,j,i_state)
+        delta_ref(j,i,i_state) = delta_ref(i,j,i_state)
+        delta_ref_s2(j,i,i_state) = delta_ref_s2(i,j,i_state)
       end do
     end do
     !$OMP END PARALLEL DO
@@ -739,7 +685,7 @@ end function
     !$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii, delta_mrcepa0_ij_s2, delta_mrcepa0_ii_s2)       &
     !$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2,contrib_s2,contrib2_s2) &
     !$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active)     &
-    !$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas, delta_cas_s2) &
+    !$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_ref, delta_ref_s2) &
     !$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
     do blok=1,cepa0_shortcut(0)
     do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
@@ -781,8 +727,8 @@ end function
           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) * dij(J, det_cepa0_idx(k), i_state)
-          contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
+          contrib = delta_ref(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
+          contrib_s2 = delta_ref_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
           
           if(dabs(psi_ref_coef(J,i_state)).ge.1.d-3) then
             contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
@@ -828,7 +774,7 @@ END_PROVIDER
   
   integer :: II, blok
   
-  provide delta_cas lambda_mrcc
+  provide delta_ref lambda_mrcc
   allocate(idx_sorted_bit(N_det))
   idx_sorted_bit(:) = -1
   do i=1,N_det_non_ref

plugins/mrcc_selected/dressing_slave.irp.f

@@ -294,12 +294,12 @@ subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id)
   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 
+   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
 
 
@@ -368,12 +368,12 @@ subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2,
 
  
 ! ! 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 
+   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
 
 

plugins/mrcc_selected/ezfio_interface.irp.f

@@ -1,6 +1,6 @@
 ! DO NOT MODIFY BY HAND
 ! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
-! from file /home/scemama/quantum_package/src/mrcc_selected/EZFIO.cfg
+! from file /ccc/work/cont003/gen1738/scemama/quantum_package/src/mrcc_selected/EZFIO.cfg
 
 
 BEGIN_PROVIDER [ double precision, thresh_dressed_ci  ]

plugins/mrcc_selected/mrcc_selected.irp.f

@@ -8,7 +8,6 @@ program mrsc2sub
   
   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

plugins/mrcc_selected/mrcepa0_general.irp.f

@@ -60,16 +60,17 @@ subroutine run(N_st,energy)
 end
 
 
-subroutine print_cas_coefs
+subroutine print_ref_coefs
   implicit none
 
   integer :: i,j
-  print *,  'CAS'
-  print *,  '==='
-  do i=1,N_det_cas
-    print *,  (psi_cas_coef(i,j), j=1,N_states)
-    call debug_det(psi_cas(1,1,i),N_int)
+  print *,  'Reference'
+  print *,  '========='
+  do i=1,N_det_ref
+    print *,  (psi_ref_coef(i,j), j=1,N_states)
+    call debug_det(psi_ref(1,1,i),N_int)
   enddo
+  print *,  ''
   call write_double(6,ci_energy(1),"Initial CI energy")
 
 end
@@ -202,7 +203,7 @@ subroutine run_pt2(N_st,energy)
   
   print*,'Last iteration only to compute the PT2' 
   
-  N_det_generators = N_det_cas
+  N_det_generators = N_det_ref
   N_det_selectors = N_det_non_ref
 
   do i=1,N_det_generators

plugins/mrcepa0/EZFIO.cfg

@@ -14,6 +14,12 @@ type: double precision
 doc: Calculated energy with PT2 contribution
 interface: ezfio
 
+[perturbative_triples]
+type: logical
+doc: Compute perturbative contribution of the Triples
+interface: ezfio,provider,ocaml
+default: true
+
 [energy]
 type: double precision
 doc: Calculated energy

plugins/mrcepa0/dressing.irp.f

@@ -13,6 +13,7 @@ use bitmasks
   integer(bit_kind),allocatable :: buf(:,:,:)
   logical :: ok
   logical, external :: detEq
+  integer, external :: omp_get_thread_num
   
   delta_ij_mrcc = 0d0
   delta_ii_mrcc = 0d0
@@ -74,9 +75,9 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
   logical                        :: good, fullMatch
 
   integer(bit_kind),allocatable  :: tq(:,:,:)
-  integer                        :: N_tq, c_ref ,degree
+  integer                        :: N_tq, c_ref ,degree1, degree2, degree
 
-  double precision               :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states)
+  double precision               :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka
   double precision, allocatable  :: dIa_hla(:,:), dIa_sla(:,:)
   double precision               :: haj, phase, phase2
   double precision               :: f(N_states), ci_inv(N_states)
@@ -99,6 +100,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
   !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), sij_cache(N_det_non_ref))
   allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
@@ -189,17 +191,25 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
       end do
     end if
     
+    if (perturbative_triples) then
+      double precision :: Delta_E_inv(N_states)
+      double precision, external :: diag_H_mat_elem
+      do i_state=1,N_states
+        Delta_E_inv(i_state) = 1.d0 / (psi_ref_energy_diagonalized(i_state) - diag_H_mat_elem(tq(1,1,i_alpha),N_int) )
+      enddo
+    endif
     
     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))
       call get_s2(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,sij_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
+      call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree1,Nint)
+      if (degree1 > 4) then
         cycle
       endif
       
@@ -209,18 +219,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
       
       ! <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
@@ -228,58 +226,50 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
         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)
+        call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree2,phase,Nint)
+        call decode_exc(exc,degree2,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
+        if (perturbative_triples) then
+          ok = ok .and. ( (degree2 /= 1).and.(degree /=1) )
+        endif
+        
+        do i_state=1,N_states
+          dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state)
+        enddo
         
         ! <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
+        if (ok) then
+          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
               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
+              exit
             endif
+          enddo
+
+        else if (perturbative_triples) then
+
+          hka = hij_cache(idx_alpha(k_sd))
+          do i_state=1,N_states
+            dka(i_state) = hka * Delta_E_inv(i_state)
+          enddo
+
+        endif
 
-            exit
-          endif
-        enddo
         do i_state=1,N_states
           dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
         enddo
@@ -292,32 +282,35 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
         k_sd = idx_alpha(l_sd)
         hla = hij_cache(k_sd)
         sla = sij_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
           dIa_sla(i_state,k_sd) = dIa(i_state) * sla
         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.1.d-3)then
           do l_sd=1,idx_alpha(0)
             k_sd = idx_alpha(l_sd)
+            !$OMP ATOMIC
             delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
+            !$OMP ATOMIC
             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)
+            !$OMP ATOMIC
             delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd)
+            !$OMP ATOMIC
             delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(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)
+            !$OMP ATOMIC
             delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd)
+            !$OMP ATOMIC
             delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + 0.5d0*dIa_sla(i_state,k_sd)
           enddo
         endif
       enddo
-      call omp_unset_lock( psi_ref_lock(i_I) )
     enddo
   enddo
   deallocate (dIa_hla,dIa_sla,hij_cache,sij_cache)

plugins/mrcepa0/dressing_slave.irp.f

@@ -315,13 +315,13 @@ subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id)
     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 
+ ! 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
 
 
@@ -389,13 +389,13 @@ subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2,
   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 
+ ! 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
 
 

plugins/mrsc2_no_amp/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Psiref_CAS Determinants Davidson

plugins/mrsc2_no_amp/README.rst

@@ -0,0 +1,12 @@
+============
+mrsc2_no_amp
+============
+
+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.

plugins/mrsc2_no_amp/mrsc2_no_amp.irp.f

@@ -0,0 +1,129 @@
+ BEGIN_PROVIDER [double precision, CI_eigenvectors_sc2_no_amp, (N_det,N_states_diag)]
+&BEGIN_PROVIDER [double precision, CI_eigenvectors_s2_sc2_no_amp, (N_states_diag)]
+&BEGIN_PROVIDER [double precision, CI_electronic_energy_sc2_no_amp, (N_states_diag)]
+   implicit none
+   integer                        :: i,j,k,l
+   integer, allocatable           :: idx(:)
+   integer, allocatable           :: holes_part(:,:)
+   double precision, allocatable  :: e_corr(:,:)
+   double precision, allocatable  :: accu(:)
+   double precision, allocatable  :: ihpsi_current(:)
+   double precision, allocatable  :: H_jj(:),H_jj_total(:),S2_jj(:)
+   integer :: number_of_particles, number_of_holes, n_h,n_p
+   allocate(e_corr(N_det_non_ref,N_states),ihpsi_current(N_states),accu(N_states),H_jj(N_det_non_ref),idx(0:N_det_non_ref))
+   allocate(H_jj_total(N_det),S2_jj(N_det))
+   allocate(holes_part(N_det,2))
+     accu = 0.d0
+     do i = 1, N_det_non_ref
+       holes_part(i,1) = number_of_holes(psi_non_ref(1,1,i))
+       holes_part(i,2) = number_of_particles(psi_non_ref(1,1,i))
+       call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
+           size(psi_ref_coef_interm_norm,1), N_states,ihpsi_current)
+       do j = 1, N_states
+         e_corr(i,j) = psi_non_ref_coef(i,j) * ihpsi_current(j) * inv_norm_psi_ref(j)
+         accu(j) +=  e_corr(i,j)
+       enddo
+     enddo
+     print *, 'accu = ',accu
+     double precision               :: hjj,diag_h_mat_elem
+     do i = 1, N_det_non_ref
+       H_jj(i) = 0.d0
+       n_h = holes_part(i,1)
+       n_p = holes_part(i,2)
+       integer :: degree
+!        do j = 1, N_det_non_ref
+!         call get_excitation_degree(psi_non_ref(1,1,i),psi_non_ref(1,1,j),degree,N_int)
+!         if(degree .gt. 2)then
+!          if(n_h + holes_part(j,1) .gt. 2 .or. n_p + holes_part(j,2) .gt. 2 ) then
+!           H_jj(i) += e_corr(j,1)
+!          endif
+!         endif
+!        enddo
+       call filter_not_connected(psi_non_ref,psi_non_ref(1,1,i),N_int,N_det_non_ref,idx)
+       do j = 1, idx(0)
+         if(n_h + holes_part(idx(j),1) .gt. 2 .or. n_p + holes_part(idx(j),2) .gt. 2 ) then
+          H_jj(i) += e_corr(idx(j),1)
+         endif
+       enddo
+     enddo
+
+     do i=1,N_Det
+       H_jj_total(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
+       call get_s2(psi_det(1,1,i),psi_det(1,1,i),N_int,S2_jj(i))
+     enddo
+     do i = 1, N_det_non_ref
+       H_jj_total(idx_non_ref(i)) += H_jj(i)
+     enddo
+     
+     
+     print *,  'coef'
+     call davidson_diag_hjj_sjj(psi_det,CI_eigenvectors_sc2_no_amp,H_jj_total,S2_jj,CI_electronic_energy_sc2_no_amp,size(CI_eigenvectors_sc2_no_amp,1),N_Det,N_states,N_states_diag,N_int,6)
+     do i = 1, N_det
+       hjj = diag_h_mat_elem(psi_det(1,1,i),N_int)
+     ! if(hjj<-210.d0)then
+     !  call debug_det(psi_det(1,1,i),N_int)
+     !  print *, CI_eigenvectors_sc2_no_amp((i),1),hjj, H_jj_total(i)
+     ! endif
+     enddo
+
+
+
+
+
+     print *,  'ref',N_det_ref
+     do i =1, N_det_ref
+        call debug_det(psi_det(1,1,idx_ref(i)),N_int)
+      print *,  CI_eigenvectors_sc2_no_amp(idx_ref(i),1), H_jj_total(idx_ref(i))  
+     enddo
+     print *,  'non ref',N_det_non_ref
+     do i=1, N_det_non_ref
+       hjj = diag_h_mat_elem(psi_non_ref(1,1,i),N_int)
+!      print *, CI_eigenvectors_sc2_no_amp(idx_non_ref(i),1),H_jj_total(idx_non_ref(i)), H_jj(i)
+!      if(dabs(CI_eigenvectors_sc2_no_amp(idx_non_ref(i),1)).gt.1.d-1)then
+!      if(hjj<-210.d0)then
+!       call debug_det(psi_det(1,1,idx_non_ref(i)),N_int)
+!       write(*,'(10(F16.10,X))') CI_eigenvectors_sc2_no_amp(idx_non_ref(i),1),hjj, H_jj(i),H_jj_total(idx_non_ref(i))
+!      endif
+     enddo
+!    do i = 1, N_det
+!     print *,  CI_eigenvectors_sc2_no_amp(i,1)
+!    enddo
+     do i=1,N_states_diag
+       CI_eigenvectors_s2_sc2_no_amp(i) = S2_jj(i)
+     enddo
+     
+   deallocate(e_corr,ihpsi_current,accu,H_jj,idx,H_jj_total,s2_jj,holes_part)
+END_PROVIDER 
+
+BEGIN_PROVIDER [ double precision, CI_energy_sc2_no_amp, (N_states_diag) ]
+  implicit none
+  BEGIN_DOC
+  ! N_states lowest eigenvalues of the CI matrix
+  END_DOC
+  
+  integer                        :: j
+  character*(8)                  :: st
+  call write_time(output_determinants)
+  do j=1,min(N_det,N_states_diag)
+    CI_energy_sc2_no_amp(j) = CI_electronic_energy_sc2_no_amp(j) + nuclear_repulsion
+  enddo
+  do j=1,min(N_det,N_states)
+    write(st,'(I4)') j
+    call write_double(output_determinants,CI_energy_sc2_no_amp(j),'Energy of state '//trim(st))
+    call write_double(output_determinants,CI_eigenvectors_s2_sc2_no_amp(j),'S^2 of state '//trim(st))
+  enddo
+
+END_PROVIDER
+
+subroutine diagonalize_CI_sc2_no_amp
+ implicit none
+  integer :: i,j
+  do j=1,N_states
+    do i=1,N_det
+      psi_coef(i,j) = CI_eigenvectors_sc2_no_amp(i,j)
+    enddo
+  enddo
+  SOFT_TOUCH  ci_eigenvectors_s2_sc2_no_amp ci_eigenvectors_sc2_no_amp ci_electronic_energy_sc2_no_amp ci_energy_sc2_no_amp psi_coef 
+
+end
+  

plugins/mrsc2_no_amp/sc2_no_amp.irp.f

@@ -0,0 +1,14 @@
+program pouet
+ provide ao_bielec_integrals_in_map
+ call bla
+end
+subroutine bla
+ implicit none
+ integer :: i
+ do i = 1, 10
+  call diagonalize_CI_sc2_no_amp
+  TOUCH psi_coef
+ enddo
+ print *,  "E+PT2      = ", ci_energy_sc2_no_amp(:)
+
+end

promela/integrals.pml

@@ -0,0 +1,272 @@
+#define NPROC 1
+#define BUFSIZE 2
+#define NTASKS 3
+
+mtype = { NONE, OK, WRONG_STATE, TERMINATE, GETPSI, PUTPSI, NEWJOB, ENDJOB, SETRUNNING,
+        SETWAITING, SETSTOPPED, CONNECT, DISCONNECT, ADDTASK, DELTASK, TASKDONE, GETTASK,
+        PSI, TASK, PUTPSI_REPLY, WAITING, RUNNING, STOPPED
+         }
+
+typedef rep_message {
+  mtype m = NONE;
+  byte value = 0;
+}
+
+typedef req_message {
+  mtype m = NONE;
+  byte state = 0;
+  byte value = 0;
+  chan reply = [BUFSIZE] of { rep_message };
+}
+
+#define send_req( MESSAGE, VALUE ) msg.m=MESSAGE ; msg.value=VALUE ; msg.state=state; rep_socket ! msg; msg.reply ? reply
+
+chan rep_socket   = [NPROC] of { req_message };
+chan pull_socket  = [NPROC] of { byte };
+chan pair_socket  = [NPROC] of { req_message };
+chan task_queue   = [NTASKS+2] of { byte };
+chan pub_socket   = [NTASKS+2] of { mtype };
+
+bit socket_up = 0;
+mtype global_state; /* Sent by pub */
+
+active proctype qp_run() {
+
+  bit psi = 0;
+  bit address_tcp = 0;
+  bit address_inproc = 0;
+  bit running = 0;
+  byte status = 0;
+  byte state = 0;
+  byte ntasks = 0;
+  req_message msg;
+  rep_message reply;
+  byte nclients = 0;
+  byte task;
+
+  socket_up = 1;
+  running = 1;
+  do
+//  :: ( (running == 0) && (nclients == 0) && (ntasks == 0) ) -> break
+  :: ( running == 0 ) -> break
+  :: else ->
+
+        rep_socket ? msg;
+        printf("req: "); printm(msg.m); printf("\t%d\n",msg.value); 
+
+        if
+        :: ( msg.m == TERMINATE ) ->
+           assert (state != 0);
+           assert (msg.state == state);
+           running = 0;
+           reply.m = OK;
+
+        :: ( msg.m == PUTPSI ) -> 
+           assert (state != 0);
+           assert (msg.state == state);
+           assert (psi == 0);
+           psi = 1;
+           reply.m = PUTPSI_REPLY;
+
+        :: ( msg.m == GETPSI ) -> 
+           assert (state != 0);
+           assert (msg.state == state);
+           assert (psi == 1);
+           reply.m = PSI;
+
+        :: ( msg.m == NEWJOB ) -> 
+           assert (state == 0);
+           state = msg.value;
+           pair_socket ! WAITING;
+           reply.m = OK;
+           reply.value = state;
+
+        :: ( msg.m == ENDJOB ) -> 
+           assert (state != 0);
+           assert (msg.state == state);
+           state = 0;
+           pair_socket ! WAITING;
+           reply.m = OK;
+
+        :: ( msg.m == ADDTASK ) -> 
+           assert (state != 0);
+           assert (msg.state == state);
+           task_queue ! msg.value;
+           ntasks++;
+           reply.m = OK;
+
+        :: ( msg.m == GETTASK ) -> 
+           assert (nclients > 0);
+           assert (state != 0);
+           assert (msg.state == state);
+           if
+           :: ( task_queue ?[task] ) -> 
+              pair_socket ! WAITING;
+              reply.m = TASK;
+              task_queue ? reply.value
+           :: else -> 
+              pair_socket ! RUNNING;
+              reply.m = NONE;
+              reply.value = 255;
+           fi;
+
+        :: ( msg.m == TASKDONE) -> 
+           assert (state != 0);
+           assert (msg.state == state);
+           assert (nclients > 0);
+           assert (ntasks > 0);
+           reply.m = OK;
+
+        :: ( msg.m == DELTASK ) -> 
+           assert (state != 0);
+           assert (msg.state == state);
+           ntasks--;
+           if
+           :: (ntasks > 0) -> reply.value = 1;
+           :: else -> reply.value = 0;
+           fi;
+           reply.m = OK;
+
+        :: ( msg.m == CONNECT ) -> 
+           assert ( state != 0 )
+           nclients++;
+           reply.m = OK;
+           reply.value = state;
+
+        :: ( msg.m == DISCONNECT ) -> 
+           assert ( msg.state == state )
+           nclients--;
+           reply.m = OK;
+
+        :: ( msg.m == STOPPED ) -> 
+           pair_socket ! STOPPED;
+           reply.m = OK;
+
+        :: ( msg.m == WAITING ) -> 
+           pair_socket ! WAITING;
+           reply.m = OK;
+
+        :: ( msg.m == RUNNING ) -> 
+           assert ( state != 0 );
+           pair_socket ! RUNNING;
+           reply.m = OK;
+
+        fi
+        msg.reply ! reply
+  od
+  pair_socket ! STOPPED;
+  socket_up = 0;
+  
+}
+
+
+active proctype master() {
+
+  req_message msg;
+  rep_message reply;
+  byte state = 0;
+  byte count;
+
+  run pub_thread();
+
+  /* New parallel job */
+  state=1;
+  send_req( NEWJOB, state );
+  assert (reply.m == OK);
+  
+  /* Add tasks */
+  count = 0;
+  do
+  :: (count == NTASKS) -> break;
+  :: else ->
+     count++;
+     send_req( ADDTASK, count );
+     assert (reply.m == OK);
+  od
+
+  /* Run collector */
+  run collector(state);
+
+  /* Run slaves */
+  count = 0;
+  do
+  :: (count == NPROC) -> break;
+  :: else ->  count++; run slave();
+  od
+
+}
+
+proctype slave() {
+
+  req_message msg;
+  rep_message reply;
+  byte task;
+  byte state;
+
+  msg.m=CONNECT; 
+  msg.state = 0;
+
+  if 
+  :: (!socket_up) -> goto exit;
+  :: else -> skip;
+  fi
+  rep_socket ! msg;
+  
+  if 
+  :: (!socket_up) -> goto exit;
+  :: else -> skip;
+  fi
+  msg.reply ? reply;
+  
+  state = reply.value;
+  
+
+  task = 1;
+  do
+  :: (task == 255) -> break;
+  :: else ->
+     send_req( GETTASK, 0);
+     if 
+     :: (reply.m == NONE) ->
+        task = 255;
+     :: (reply.m == TASK) ->
+        /* Compute task */
+        task = reply.value;
+        send_req( TASKDONE, task);
+        assert (reply.m == OK);
+        pull_socket ! task;
+     fi
+  od
+  send_req( DISCONNECT, 0);
+  assert (reply.m == OK);
+
+exit: skip;
+}
+
+proctype collector(byte state) {
+  byte task;
+  req_message msg;
+  rep_message reply;
+  bit loop = 1;
+  do
+  :: (loop == 0) -> break
+  :: else ->
+     pull_socket ? task;
+     /* Handle result */
+     send_req(DELTASK, task);
+     assert (reply.m == OK);
+     loop = reply.value;
+  od
+  send_req( TERMINATE, 0);
+  assert (reply.m == OK);
+}
+
+proctype pub_thread() {
+  mtype state = WAITING;
+  do 
+  :: (state == STOPPED) -> break;
+  :: (pair_socket ? [state]) ->
+     pair_socket ? state;
+     global_state = state;
+  od
+}

src/AO_Basis/aos.irp.f

@@ -182,7 +182,7 @@ integer function ao_power_index(nx,ny,nz)
 end
 
 
-BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)]
+BEGIN_PROVIDER [ character*(128), l_to_charater, (0:7)]
  BEGIN_DOC
  ! character corresponding to the "L" value of an AO orbital
  END_DOC
@@ -192,6 +192,9 @@ BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)]
  l_to_charater(2)='D'
  l_to_charater(3)='F'
  l_to_charater(4)='G'
+ l_to_charater(5)='H'
+ l_to_charater(6)='I'
+ l_to_charater(7)='J'
 END_PROVIDER
 
 

src/Bitmask/bitmasks.irp.f

@@ -6,6 +6,7 @@ BEGIN_PROVIDER [ integer, N_int ]
   ! Number of 64-bit integers needed to represent determinants as binary strings
   END_DOC
   N_int = (mo_tot_num-1)/bit_kind_size + 1
+ call write_int(6,N_int, 'N_int')
 END_PROVIDER
 
 
@@ -386,6 +387,8 @@ END_PROVIDER
      n_virt_orb  += popcnt(virt_bitmask(i,1))
    enddo
  endif
+ call write_int(6,n_inact_orb, 'Number of inactive MOs')
+ call write_int(6,n_virt_orb, 'Number of virtual MOs')
 
 END_PROVIDER
 
@@ -554,7 +557,7 @@ END_PROVIDER
 &BEGIN_PROVIDER [ integer, n_core_orb]
  implicit none
  BEGIN_DOC
- ! Core orbitals bitmask
+ ! Core + deleted orbitals bitmask 
  END_DOC
  integer :: i,j
  n_core_orb = 0
@@ -563,7 +566,7 @@ END_PROVIDER
   core_bitmask(i,2) = xor(full_ijkl_bitmask(i),ior(reunion_of_cas_inact_bitmask(i,2),virt_bitmask(i,1)))
   n_core_orb += popcnt(core_bitmask(i,1))
  enddo
- print*,'n_core_orb = ',n_core_orb
+ call write_int(6,n_core_orb,'Number of core MOs')
  END_PROVIDER
 
 
@@ -598,7 +601,7 @@ BEGIN_PROVIDER [ integer, n_act_orb]
  do i = 1, N_int
   n_act_orb += popcnt(cas_bitmask(i,1,1))
  enddo
- print*,'n_act_orb = ',n_act_orb
+ call write_int(6,n_act_orb, 'Number of active MOs')
 END_PROVIDER
 
  BEGIN_PROVIDER [integer, list_act, (n_act_orb)]

src/Davidson/EZFIO.cfg

@@ -28,3 +28,9 @@ doc: If true, disk space is used to store the vectors
 default: False
 interface: ezfio,provider,ocaml
 
+[distributed_davidson]
+type: logical
+doc: If true, use the distributed algorithm
+default: False
+interface: ezfio,provider,ocaml
+

src/Davidson/davidson_parallel.irp.f

@@ -20,15 +20,16 @@ subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
   double precision :: s2, hij
   logical, allocatable :: wrotten(:)
   
+  PROVIDE dav_det ref_bitmask_energy
+
   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 = popcnt(xor(version_(1,sh,1), version_(1,sh2,1)))
+    do ni=2,N_int
       exa = exa + popcnt(xor(version_(ni,sh,1), version_(ni,sh2,1)))
     end do
     if(exa > 2) cycle
@@ -43,14 +44,18 @@ subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
       
       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 = exa + popcnt(xor(sorted_i(1), sorted_(1,j,1)))
+        if(ext > 4) cycle
+        do ni=2,N_int
           ext = ext + popcnt(xor(sorted_i(ni), sorted_(ni,j,1)))
+          if(ext > 4) exit
         end do
         if(ext <= 4) then
-          call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2) 
+          org_j = sort_idx_(j,1)
           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) 
+!          call i_h_j (sorted_(1,j,1),sorted_(1,i,1),n_int,hij)
+!          call get_s2(sorted_(1,j,1),sorted_(1,i,1),n_int,s2) 
           if(.not. wrotten(ii)) then
             wrotten(ii) = .true.
             idx(ii) = org_i
@@ -58,8 +63,8 @@ subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
             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)
+            vt (istate,ii) = vt (istate,ii) +hij*dav_ut(istate,org_j)
+            st (istate,ii) = st (istate,ii) +s2*dav_ut(istate,org_j)
           enddo
         endif
       enddo
@@ -67,32 +72,40 @@ subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
   enddo
   
 
-  if (blockb <= shortcut_(0,2)) then
+  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
+        if (ii>bs) then
+          print *,  irp_here
+          stop 'ii>bs'
+        endif
         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 = popcnt(xor(sorted_(1,i,2), sorted_(1,j,2)))
+          if (ext > 4) cycle
+          do ni=2,N_int
             ext = ext + popcnt(xor(sorted_(ni,i,2), sorted_(ni,j,2)))
+            if (ext > 4) exit
           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
+            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)
+!            call i_h_j (sorted_(1,j,2),sorted_(1,i,2),n_int,hij)
+!            call get_s2(sorted_(1,j,2),sorted_(1,i,2),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) = vt (istate,ii) +hij*dav_ut(istate,org_j)
+              st (istate,ii) = st (istate,ii) +s2*dav_ut(istate,org_j)
+            enddo
           end if
         end do
       end do
@@ -128,10 +141,8 @@ subroutine davidson_collect(N, idx, vt, st , v0t, s0t)
 
   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)
@@ -140,53 +151,42 @@ subroutine davidson_collect(N, idx, vt, st , v0t, s0t)
 end subroutine
 
 
-subroutine davidson_init(zmq_to_qp_run_socket,n,n_st_8,ut)
+subroutine davidson_init(zmq_to_qp_run_socket,dets_in,u,n0,n,n_st,update_dets)
   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, intent(in) :: n0,n, n_st, update_dets
+  double precision, intent(in) :: u(n0,n_st)
+  integer(bit_kind), intent(in) :: dets_in(N_int,2,n)
   integer :: i,k
 
   
-  dav_size = n
-  touch dav_size
+  if (update_dets == 1) then
+    dav_size = n
+    touch dav_size
+    do i=1,dav_size
+      do k=1,N_int
+        dav_det(k,1,i) = dets_in(k,1,i)
+        dav_det(k,2,i) = dets_in(k,2,i)
+      enddo
+    enddo
+    touch dav_det
+  endif
 
   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)
+    do k=1,n_st
+      dav_ut(k,i) = u(i,k)
     enddo
   enddo
 
-  touch dav_det dav_ut
+  soft_touch 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
@@ -281,6 +281,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
     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
+  deallocate(idx, vt, st)
 
 end subroutine
 
@@ -320,6 +321,15 @@ subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st
 
   rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
   if(rc /= 4) stop "davidson_push_results failed to push task_id"
+
+! 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
 
 
@@ -358,6 +368,14 @@ subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st
 
   rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
   if(rc /= 4) stop "davidson_pull_results failed to pull task_id"
+
+! 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
 
 
@@ -390,8 +408,8 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
   allocate(v0t(N_states_diag, dav_size)) 
   allocate(s0t(N_states_diag, dav_size)) 
   
-  v0t = 00.d0
-  s0t = 00.d0
+  v0t = 0.d0
+  s0t = 0.d0
 
   more = 1
   
@@ -404,9 +422,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
   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)
@@ -434,37 +450,22 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA)
   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()
+  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()
 
-  
-  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()
+subroutine davidson_miniserver_run(update_dets)
   use f77_zmq
   implicit none
+  integer                 update_dets
   integer(ZMQ_PTR)        responder
   character*(64)          address
   character(len=:), allocatable :: buffer
@@ -473,18 +474,23 @@ subroutine davidson_miniserver_run()
   allocate (character(len=20) :: buffer)
   address = 'tcp://*:11223'
   
+  PROVIDE dav_det dav_ut dav_size
+
   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
+    if (buffer(1:rc) == 'end') then
       rc = f77_zmq_send (responder, "end", 3, 0)
       exit
+    else if (buffer(1:rc) == 'det') then
+      rc = f77_zmq_send (responder, dav_size, 4, ZMQ_SNDMORE)
+      rc = f77_zmq_send (responder, dav_det, 16*N_int*dav_size, 0)
+    else if (buffer(1:rc) == 'ut') then
+      rc = f77_zmq_send (responder, update_dets, 4, ZMQ_SNDMORE)
+      rc = f77_zmq_send (responder, dav_size, 4, ZMQ_SNDMORE)
+      rc = f77_zmq_send (responder, dav_ut, 8*dav_size*N_states_diag, 0)
     endif
   enddo
 
@@ -511,34 +517,63 @@ subroutine davidson_miniserver_end()
 end subroutine
 
   
-subroutine davidson_miniserver_get()
+subroutine davidson_miniserver_get(force_update)
   implicit none
   use f77_zmq
-  
+  logical, intent(in) ::  force_update 
   integer(ZMQ_PTR)        requester
   character*(64)          address
   character*(20)          buffer
-  integer                 rc
+  integer                 rc, update_dets
   
   address = trim(qp_run_address)//':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
+  rc = f77_zmq_send(requester, 'ut', 2, 0)
 
+  rc = f77_zmq_recv(requester, update_dets, 4, 0)
+  if (rc /= 4) then
+    print *, irp_here, ': f77_zmq_recv(requester, update_dets, 4, 0)'
+    print *, irp_here, ': rc = ', rc
+  endif
+
+  rc = f77_zmq_recv(requester, dav_size, 4, 0)
+  if (rc /= 4) then
+    print *, irp_here, ': f77_zmq_recv(requester, dav_size, 4, 0)'
+    print *, irp_here, ': rc = ', rc
+  endif
+  
+  if (update_dets == 1 .or. force_update) then
+    TOUCH dav_size
+  endif
+  rc = f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states_diag, 0)
+  if (rc /= 8*dav_size*N_states_diag) then
+    print *, irp_here, ': f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states_diag, 0)'
+    print *, irp_here, ': rc = ', rc
+  endif
+  SOFT_TOUCH dav_ut 
+  if (update_dets == 1 .or. force_update) then
+    rc = f77_zmq_send(requester, 'det', 3, 0)
+    rc = f77_zmq_recv(requester, dav_size, 4, 0)
+    if (rc /= 4) then
+      print *, irp_here, ': f77_zmq_recv(requester, dav_size, 4, 0)'
+      print *, irp_here, ': rc = ', rc
+    endif
+    rc = f77_zmq_recv(requester, dav_det, 16*N_int*dav_size, 0)
+    if (rc /= 16*N_int*dav_size) then
+      print *, irp_here, ': f77_zmq_recv(requester, dav_det, 16*N_int*dav_size, 0)'
+      print *, irp_here, ': rc = ', rc
+    endif
+    SOFT_TOUCH dav_det 
+  endif
 
 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
@@ -546,7 +581,19 @@ end subroutine
 !
 ! Touched in davidson_miniserver_get
  END_DOC
+ integer :: i,k
+
  dav_det = 0_bit_kind
+END_PROVIDER
+
+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_ut = -huge(1.d0)
 END_PROVIDER
 

src/Davidson/davidson_slave.irp.f

@@ -7,6 +7,7 @@ program davidson_slave
   integer(ZMQ_PTR) :: zmq_to_qp_run_socket
   double precision :: energy(N_states_diag)
   character*(64) :: state
+  logical :: force_update
   
   call provide_everything
   call switch_qp_run_to_master
@@ -16,11 +17,12 @@ program davidson_slave
   state = 'Waiting'
 
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
-
+  force_update = .True.
   do
     call wait_for_state(zmq_state,state)
     if(trim(state) /= "davidson") exit
-    call davidson_miniserver_get()
+    call davidson_miniserver_get(force_update)
+    force_update = .False.
     
     integer :: rc, i
  

src/Davidson/diagonalization_hs2.irp.f

@@ -110,7 +110,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
   character*(16384)              :: write_buffer
   double precision               :: to_print(3,N_st)
   double precision               :: cpu, wall
-  integer                        :: shift, shift2, itermax
+  integer                        :: shift, shift2, itermax, update_dets
   double precision               :: r1, r2
   logical                        :: state_ok(N_st_diag*davidson_sze_max)
   include 'constants.include.F'
@@ -122,6 +122,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
     stop -1
   endif
   
+  integer, external              :: align_double
+  sze_8 = align_double(sze)
+  itermax = max(3,min(davidson_sze_max, sze/N_st_diag))
+  
   PROVIDE nuclear_repulsion expected_s2
   
   call write_time(iunit)
@@ -134,6 +138,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
   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')
+  r1 = 8.d0*(3.d0*dble(sze_8*N_st_diag*itermax+5.d0*(N_st_diag*itermax)**2 & 
+    + 4.d0*(N_st_diag*itermax))/(1024.d0**3))
+  call write_double(iunit, r1, 'Memory(Gb)')
   write(iunit,'(A)') ''
   write_buffer = '===== '
   do i=1,N_st
@@ -151,14 +158,14 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
   enddo
   write(iunit,'(A)') trim(write_buffer)
   
-  integer, external              :: align_double
-  sze_8 = align_double(sze)
 
-  itermax = max(3,min(davidson_sze_max, sze/N_st_diag))
   allocate(                                                          &
+      ! Large
       W(sze_8,N_st_diag*itermax),                                    &
       U(sze_8,N_st_diag*itermax),                                    &
       S(sze_8,N_st_diag*itermax),                                    &
+
+      ! Small
       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),                       &
@@ -204,6 +211,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
   enddo
   
   
+  update_dets = 1
+
   do while (.not.converged)
     
     do k=1,N_st_diag
@@ -223,8 +232,12 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
       ! -----------------------------------------
       
        
-!      call H_S2_u_0_nstates_zmq(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)
-      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)
+      if (distributed_davidson) then
+          call H_S2_u_0_nstates_zmq(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,update_dets)
+      else
+          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)
+      endif
+      update_dets = 0
       
       
       ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>

src/Davidson/find_reference.irp.f

@@ -0,0 +1,41 @@
+subroutine find_reference(thresh,n_ref,result)
+  implicit none
+  double precision, intent(in) :: thresh
+  integer, intent(out) :: result(N_det),n_ref 
+  integer :: i,j,istate
+  double precision :: i_H_psi_array(1), E0, hii, norm
+  double precision :: de
+  integer(bit_kind), allocatable :: psi_ref_(:,:,:)
+  double precision, allocatable :: psi_ref_coef_(:,:)
+
+  allocate(psi_ref_coef_(N_det,1), psi_ref_(N_int,2,N_det))
+  n_ref = 1
+  result(1) = 1
+  istate = 1
+  psi_ref_coef_(1,1) = psi_coef(1,istate)
+  psi_ref_(:,:,1) = psi_det(:,:,1)
+  norm = psi_ref_coef_(1,1) * psi_ref_coef_(1,1)
+  call u_0_H_u_0(E0,psi_ref_coef_,n_ref,psi_ref_,N_int,1,size(psi_ref_coef_,1))
+  print *,  ''
+  print *,  'Reference determinants'
+  print *,  '======================'
+  print *,  ''
+  print *,  n_ref, ': E0 = ', E0 + nuclear_repulsion
+  call debug_det(psi_ref_(1,1,n_ref),N_int)
+  do i=2,N_det
+    call i_h_psi(psi_det(1,1,i),psi_ref_(1,1,1),psi_ref_coef_(1,istate),N_int, &
+      n_ref,size(psi_ref_coef_,1),1,i_H_psi_array)
+    call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hii)
+    de = i_H_psi_array(istate)**2 / (E0 - hii)
+    if (dabs(de) > thresh) then
+      n_ref += 1
+      result(n_ref) = i
+      psi_ref_(:,:,n_ref) = psi_det(:,:,i)
+      psi_ref_coef_(n_ref,1) = psi_coef(i,istate)
+      call u_0_H_u_0(E0,psi_ref_coef_,n_ref,psi_ref_,N_int,1,size(psi_ref_coef_,1))
+      print *,  n_ref, ': E0 = ', E0 + nuclear_repulsion
+      call debug_det(psi_ref_(1,1,n_ref),N_int)
+    endif
+  enddo
+end
+

src/Davidson/parameters.irp.f

@@ -18,6 +18,11 @@ subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged
   double precision :: E(N_st), time
   double precision, allocatable, save :: energy_old(:)
 
+  if (iterations < 2) then
+    converged = .False.
+    return
+  endif
+
   if (.not.allocated(energy_old)) then
     allocate(energy_old(N_st))
     energy_old = 0.d0

src/Davidson/u0Hu0.irp.f

@@ -37,267 +37,13 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
   ! 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
-  
-  !$OMP DO SCHEDULE(dynamic)
-  do sh=1,shortcut(0,1)
-    do sh2=1,shortcut(0,1)
-      exa = popcnt(xor(version(1,sh,1), version(1,sh2,1)))
-      if(exa > 2) then
-        cycle
-      end if
-      do ni=2,Nint
-        exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
-      end do
-      if(exa > 2) then
-        cycle
-      end if
-      
-      do i=shortcut(sh,1),shortcut(sh+1,1)-1
-        org_i = sort_idx(i,1)
-        do ni=1,Nint
-          sorted_i(ni) = sorted(ni,i,1)
-        enddo
-        
- jloop: do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
-          org_j = sort_idx(j,1)
-          ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
-          if(ext > 4) then
-            cycle jloop
-          endif
-          do ni=2,Nint
-            ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
-            if(ext > 4) then
-              cycle jloop
-            endif
-          end do
-          call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
-          do istate=1,N_st
-            vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
-          enddo
-        enddo jloop
-      enddo
-    enddo
-  enddo
-  !$OMP END DO NOWAIT
-  
-  !$OMP DO SCHEDULE(dynamic)
-  do sh=1,shortcut(0,2)
-    do i=shortcut(sh,2),shortcut(sh+1,2)-1
-      org_i = sort_idx(i,2)
-      do j=shortcut(sh,2),shortcut(sh+1,2)-1
-        org_j = sort_idx(j,2)
-        ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
-        do ni=2,Nint
-          ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
-        end do
-        if(ext /= 4) then
-          cycle
-        endif
-        call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
-        do istate=1,N_st
-          vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
-        enddo
-      end do
-    end do
-  enddo
-  !$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_zmq(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, target_workload_inv
-  
-  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))
-  target_workload_inv = 0.001d0/ave_workload
-
-
-  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(workload*target_workload_inv)
-    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
-
-
-
-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
-  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  :: vt(:,:), ut(:,:), st(:,:)
   integer                        :: i,j,k,l, jj,ii
@@ -311,8 +57,6 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
   integer                        :: N_st_8
   
   integer, external              :: align_double
-  integer :: blockb, blockb2, istep
-  double precision :: ave_workload, workload, target_workload_inv
   
   !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
 
@@ -324,17 +68,16 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
   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))
+  allocate( ut(N_st_8,n))
 
   v_0 = 0.d0
-  s_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,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
-      !$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8) 
+      !$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8) 
   allocate(vt(N_st_8,n),st(N_st_8,n))
   Vt = 0.d0
   St = 0.d0
@@ -347,7 +90,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
   enddo
   !$OMP END DO
 
-  !$OMP DO SCHEDULE(dynamic) 
+  !$OMP DO SCHEDULE(guided)
   do sh=1,shortcut(0,2)
     do i=shortcut(sh,2),shortcut(sh+1,2)-1
       org_i = sort_idx(i,2)
@@ -380,7 +123,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
   enddo
   !$OMP END DO
 
-  !$OMP DO SCHEDULE(dynamic)
+  !$OMP DO SCHEDULE(guided)
   do sh=1,shortcut(0,1)
     do sh2=1,shortcut(0,1)
       if (sh==sh2) cycle
@@ -492,14 +235,367 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
   enddo
   !$OMP END DO 
 
-  !$OMP CRITICAL (u0Hu0)
   do istate=1,N_st
     do i=1,n
+      !$OMP ATOMIC
       v_0(i,istate) = v_0(i,istate) + vt(istate,i)
+    enddo
+  enddo
+
+  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)
+    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_zmq(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8,update_dets)
+  use omp_lib
+  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, update_dets
+  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 
+  integer                        :: i,j,k,l, jj,ii
+  integer                        :: i0, j0, ithread
+  
+  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 :: blockb2, istep
+  double precision :: ave_workload, workload, target_workload_inv
+  
+  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 
+
+  v_0 = 0.d0
+  s_0 = 0.d0
+  
+  call davidson_init(handler,keys_tmp,u_0,size(u_0,1),n,N_st,update_dets)
+
+  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))
+  target_workload_inv = 0.01d0/ave_workload
+
+  PROVIDE nproc
+
+
+  character(len=:), allocatable :: task
+  task = repeat(' ', iposmax)
+  character(32) :: tmp_task
+  integer :: ipos, iposmax
+  iposmax = shortcut_(0,1)+32
+  ipos = 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(workload*target_workload_inv)
+    istep = 1
+    do blockb2=0, istep-1
+      write(tmp_task,'(3(I9,X),''|'',X)') sh, blockb2, istep
+      task = task//tmp_task
+      ipos += 32
+      if (ipos+32 > iposmax) then
+        call add_task_to_taskserver(handler, trim(task))
+        ipos=1
+        task = ''
+      endif
+    enddo
+  enddo
+  if (ipos>1)  then
+     call add_task_to_taskserver(handler, trim(task))
+  endif
+
+  !$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(ithread)
+  ithread = omp_get_thread_num()
+  if (ithread == 0 ) then
+    call zmq_set_running(handler)
+    call davidson_run(handler, v_0, s_0, size(v_0,1))
+  else if (ithread == 1 ) then
+    call davidson_miniserver_run (update_dets)
+  else
+    call davidson_slave_inproc(ithread)
+  endif
+  !$OMP END PARALLEL
+
+  call end_parallel_job(handler, 'davidson')
+
+  do istate=1,N_st
+    do i=1,n
+      v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
+      s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
+    enddo
+  enddo
+end
+
+
+
+subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
+  !
+  ! n : number of determinants
+  !
+  ! H_jj : array of <j|H|j>
+  !
+  ! S2_jj : array of <j|S^2|j>
+  END_DOC
+  integer, intent(in)            :: N_st,n,Nint, sze_8
+  double precision, intent(out)  :: v_0(sze_8,N_st), s_0(sze_8,N_st)
+  double precision, intent(in)   :: u_0(sze_8,N_st)
+  double precision, intent(in)   :: H_jj(n), S2_jj(n)
+  integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
+  double precision               :: hij,s2 
+  double precision, allocatable  :: vt(:,:), ut(:,:), st(:,:)
+  integer                        :: i,j,k,l, jj,ii
+  integer                        :: i0, j0
+  
+  integer, allocatable           :: shortcut(:,:), sort_idx(:,:)
+  integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
+  integer(bit_kind)              :: sorted_i(Nint)
+  
+  integer                        :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
+  integer                        :: N_st_8
+  
+  integer, external              :: align_double
+  
+  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
+
+  N_st_8 = align_double(N_st)
+
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  ASSERT (n>0)
+  PROVIDE ref_bitmask_energy
+
+  allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
+  allocate( ut(N_st_8,n))
+
+  v_0 = 0.d0
+  s_0 = 0.d0
+
+  call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
+  call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
+
+  !$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,u_0,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8) 
+  allocate(vt(N_st_8,n),st(N_st_8,n))
+  Vt = 0.d0
+  St = 0.d0
+
+  !$OMP DO
+  do i=1,n
+    do istate=1,N_st
+      ut(istate,i) = u_0(sort_idx(i,2),istate)
+    enddo
+  enddo
+  !$OMP END DO
+
+  !$OMP DO SCHEDULE(guided)
+  do sh=1,shortcut(0,2)
+    do i=shortcut(sh,2),shortcut(sh+1,2)-1
+      org_i = sort_idx(i,2)
+      do j=shortcut(sh,2),shortcut(sh+1,2)-1
+        org_j = sort_idx(j,2)
+        ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
+        if (ext > 4) cycle
+        do ni=2,Nint
+          ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
+          if (ext > 4) exit
+        end do
+        if(ext == 4) then
+            call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
+            call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
+            do istate=1,n_st
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
+              st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
+            enddo
+        end if
+      end do
+    end do
+  enddo
+  !$OMP END DO
+
+  !$OMP DO
+  do i=1,n
+    do istate=1,N_st
+      ut(istate,i) = u_0(sort_idx(i,1),istate)
+    enddo
+  enddo
+  !$OMP END DO
+
+  !$OMP DO SCHEDULE(guided)
+  do sh=1,shortcut(0,1)
+    do sh2=1,shortcut(0,1)
+      if (sh==sh2) cycle
+
+      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)
+        do ni=1,Nint
+          sorted_i(ni) = sorted(ni,i,1)
+        enddo
+
+        do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
+          ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
+          if (ext > 4) cycle
+          do ni=2,Nint
+            ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+            if (ext > 4) exit
+          end do
+          if(ext <= 4) then
+            org_j = sort_idx(j,1)
+            call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
+            if (hij /= 0.d0) then
+              do istate=1,n_st
+                vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
+              enddo
+            endif
+            if (ext /= 2) then
+              call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
+              if (s2 /= 0.d0) then
+                do istate=1,n_st
+                  st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
+                enddo
+              endif
+            endif
+          endif
+        enddo
+        
+      enddo
+    enddo
+
+    exa = 0
+
+    do i=shortcut(sh,1),shortcut(sh+1,1)-1
+      org_i = sort_idx(i,1)
+      do ni=1,Nint
+        sorted_i(ni) = sorted(ni,i,1)
+      enddo
+
+      do j=shortcut(sh,1),i-1
+        ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
+        if (ext > 4) cycle
+        do ni=2,Nint
+          ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+          if (ext > 4) exit
+        end do
+        if(ext <= 4) then
+          org_j = sort_idx(j,1)
+          call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
+          if (hij /= 0.d0) then
+            do istate=1,n_st
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
+            enddo
+          endif
+          if (ext /= 2) then
+            call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
+            if (s2 /= 0.d0) then
+              do istate=1,n_st
+                st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
+              enddo
+            endif
+          endif
+        endif
+      enddo
+      
+      do j=i+1,shortcut(sh+1,1)-1
+        ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
+        if (ext > 4) cycle
+        do ni=2,Nint
+          ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+          if (ext > 4) exit
+        end do
+        if(ext <= 4) then
+          org_j = sort_idx(j,1)
+          call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
+          if (hij /= 0.d0) then
+            do istate=1,n_st
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
+            enddo
+          endif
+          if (ext /= 2) then
+            call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
+            if (s2 /= 0.d0) then
+              do istate=1,n_st
+                st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
+              enddo
+            endif
+          endif
+        endif
+      enddo
+    enddo
+  enddo
+  !$OMP END DO 
+
+  do istate=1,N_st
+    do i=1,n
+      !$OMP ATOMIC
+      v_0(i,istate) = v_0(i,istate) + vt(istate,i)
+      !$OMP ATOMIC
       s_0(i,istate) = s_0(i,istate) + st(istate,i)
     enddo
   enddo
-  !$OMP END CRITICAL (u0Hu0)
 
   deallocate(vt,st)
   !$OMP END PARALLEL

src/Determinants/EZFIO.cfg

@@ -38,7 +38,7 @@ default: False
 type: logical
 doc: Force the wave function to be an eigenfunction of S^2
 interface: ezfio,provider,ocaml
-default: False
+default: True
 
 [threshold_generators]
 type: Threshold

src/Determinants/Fock_diag.irp.f

@@ -19,6 +19,15 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
   fock_diag_tmp = 0.d0
   E0 = 0.d0
 
+  if (Ne(1) /= elec_alpha_num) then
+    print *,  'Error in build_fock_tmp (alpha)', Ne(1), Ne(2)
+    stop -1
+  endif
+  if (Ne(2) /= elec_beta_num) then
+    print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2)
+    stop -1
+  endif
+
   ! Occupied MOs
   do ii=1,elec_alpha_num
     i = occ(ii,1)

src/Determinants/H_apply.irp.f

@@ -438,12 +438,12 @@ subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,t
   endif
 
 ! Activate if 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
+  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_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id)
@@ -509,11 +509,11 @@ subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n
   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, 0, 4, 0)'
-!    stop 'error'
-!  endif
+  rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
+  if (rc /= 4) then
+    print *, irp_here,  'f77_zmq_send( zmq_socket_pull, 0, 4, 0)'
+    stop 'error'
+  endif
 
 end
 

src/Determinants/H_apply_zmq.template.f

@@ -38,7 +38,7 @@ subroutine $subroutine($params_main)
   do i_generator=1,N_det_generators
     $skip
     write(task,*) i_generator
-    call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+    call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task))
   enddo
 
   allocate ( pt2_generators(N_states,N_det_generators), &

src/Determinants/density_matrix.irp.f

@@ -78,25 +78,33 @@ END_PROVIDER
    double precision               :: ck, cl, ckl
    double precision               :: phase
    integer                        :: h1,h2,p1,p2,s1,s2, degree
+   integer(bit_kind)              :: tmp_det(N_int,2), tmp_det2(N_int,2)
    integer                        :: exc(0:2,2,2),n_occ(2)
    double precision, allocatable  :: tmp_a(:,:,:), tmp_b(:,:,:)
+   integer                        :: krow, kcol, lrow, lcol
 
      one_body_dm_mo_alpha = 0.d0
      one_body_dm_mo_beta  = 0.d0
      !$OMP PARALLEL DEFAULT(NONE)                                         &
         !$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, &
-        !$OMP  tmp_a, tmp_b, n_occ)&
+        !$OMP  tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)&
         !$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num,&
         !$OMP  elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,mo_tot_num_align,&
-        !$OMP  mo_tot_num)
+        !$OMP  mo_tot_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns, &
+        !$OMP  psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns, &
+        !$OMP  psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values)
      allocate(tmp_a(mo_tot_num_align,mo_tot_num,N_states), tmp_b(mo_tot_num_align,mo_tot_num,N_states) )
      tmp_a = 0.d0
      tmp_b = 0.d0
-     !$OMP DO SCHEDULE(dynamic)
+     !$OMP DO SCHEDULE(guided)
      do k=1,N_det
-       call bitstring_to_list_ab(psi_det(1,1,k), occ, n_occ, N_int)
+       krow = psi_bilinear_matrix_rows(k) 
+       kcol = psi_bilinear_matrix_columns(k) 
+       tmp_det(:,1) = psi_det(:,1, krow)
+       tmp_det(:,2) = psi_det(:,2, kcol)
+       call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int)
        do m=1,N_states
-         ck = psi_coef(k,m)*psi_coef(k,m) 
+         ck = psi_bilinear_matrix_values(k,m)*psi_bilinear_matrix_values(k,m)
          do l=1,elec_alpha_num
            j = occ(l,1)
            tmp_a(j,j,m) += ck
@@ -106,24 +114,61 @@ END_PROVIDER
            tmp_b(j,j,m) += ck
          enddo
        enddo
-       do l=1,k-1
-         call get_excitation_degree(psi_det(1,1,k),psi_det(1,1,l),degree,N_int)
-         if (degree /= 1) then
-           cycle
+
+       l = k+1
+       lrow = psi_bilinear_matrix_rows(l) 
+       lcol = psi_bilinear_matrix_columns(l) 
+       do while ( lcol == kcol )
+         tmp_det2(:,1) = psi_det(:,1, lrow)
+         tmp_det2(:,2) = psi_det(:,2, lcol)
+         call get_excitation_degree(tmp_det,tmp_det2,degree,N_int)
+         if (degree == 1) then
+           call get_mono_excitation(psi_det(1,1,k),psi_det(1,1,l),exc,phase,N_int)
+           call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
+           do m=1,N_states
+             ckl = psi_bilinear_matrix_values(k,m)*psi_bilinear_matrix_values(l,m) * phase
+             if (s1==1) then
+               tmp_a(h1,p1,m) += ckl
+               tmp_a(p1,h1,m) += ckl
+             else
+               tmp_b(h1,p1,m) += ckl
+               tmp_b(p1,h1,m) += ckl
+             endif
+           enddo
          endif
-         call get_mono_excitation(psi_det(1,1,k),psi_det(1,1,l),exc,phase,N_int)
-         call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
-         do m=1,N_states
-           ckl = psi_coef(k,m) * psi_coef(l,m) * phase 
-           if (s1==1) then
-             tmp_a(h1,p1,m) += ckl
-             tmp_a(p1,h1,m) += ckl
-           else
-             tmp_b(h1,p1,m) += ckl
-             tmp_b(p1,h1,m) += ckl
-           endif
-         enddo
+         l = l+1
+         if (l>N_det) exit
+         lrow = psi_bilinear_matrix_rows(l) 
+         lcol = psi_bilinear_matrix_columns(l) 
        enddo
+
+       l = k+1
+       lrow = psi_bilinear_matrix_transp_rows(l) 
+       lcol = psi_bilinear_matrix_transp_columns(l) 
+       do while ( lrow == krow )
+         tmp_det2(:,1) = psi_det(:,1, lrow)
+         tmp_det2(:,2) = psi_det(:,2, lcol)
+         call get_excitation_degree(tmp_det,tmp_det2,degree,N_int)
+         if (degree == 1) then
+           call get_mono_excitation(psi_det(1,1,k),psi_det(1,1,l),exc,phase,N_int)
+           call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
+           do m=1,N_states
+             ckl = psi_bilinear_matrix_values(k,m)*psi_bilinear_matrix_transp_values(l,m) * phase
+             if (s1==1) then
+               tmp_a(h1,p1,m) += ckl
+               tmp_a(p1,h1,m) += ckl
+             else
+               tmp_b(h1,p1,m) += ckl
+               tmp_b(p1,h1,m) += ckl
+             endif
+           enddo
+         endif
+         l = l+1
+         if (l>N_det) exit
+         lrow = psi_bilinear_matrix_transp_rows(l) 
+         lcol = psi_bilinear_matrix_transp_columns(l) 
+       enddo
+
      enddo
      !$OMP END DO NOWAIT
      !$OMP CRITICAL
@@ -244,7 +289,6 @@ subroutine set_natural_mos
  double precision, allocatable :: tmp(:,:)
 
  label = "Natural"
-! call mo_as_eigvectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,label,-1)
  call mo_as_svd_vectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,mo_tot_num,label)
 
 end

src/Determinants/filter_connected.irp.f

@@ -1,4 +1,102 @@
 
+subroutine filter_not_connected(key1,key2,Nint,sze,idx)
+  use bitmasks
+ implicit none
+  BEGIN_DOC
+  ! Returns the array idx which contains the index of the 
+  !
+  ! determinants in the array key1 that DO NOT interact 
+  !
+  ! via the H operator with key2.
+  !
+  ! idx(0) is the number of determinants that DO NOT interact with key1
+  END_DOC
+  integer, intent(in)            :: Nint, sze
+  integer(bit_kind), intent(in)  :: key1(Nint,2,sze)
+  integer(bit_kind), intent(in)  :: key2(Nint,2)
+  integer, intent(out)           :: idx(0:sze)
+  
+  integer                        :: i,j,l
+  integer                        :: degree_x2
+  
+
+  ASSERT (Nint > 0)
+  ASSERT (sze >= 0)
+
+  l=1
+  
+  if (Nint==1) then
+    
+    !DIR$ LOOP COUNT (1000)
+    do i=1,sze
+      degree_x2 = popcnt(    xor( key1(1,1,i), key2(1,1))) &
+                + popcnt(    xor( key1(1,2,i), key2(1,2)))
+      if (degree_x2 > 4) then
+        idx(l) = i
+        l = l+1
+      else
+        cycle
+      endif
+    enddo
+    
+  else if (Nint==2) then
+    
+    !DIR$ LOOP COUNT (1000)
+    do i=1,sze
+      degree_x2 =  popcnt(xor( key1(1,1,i), key2(1,1))) +            &
+          popcnt(xor( key1(2,1,i), key2(2,1))) +                     &
+          popcnt(xor( key1(1,2,i), key2(1,2))) +                     &
+          popcnt(xor( key1(2,2,i), key2(2,2)))
+      if (degree_x2 > 4) then
+        idx(l) = i
+        l = l+1
+      else
+        cycle
+      endif
+    enddo
+    
+  else if (Nint==3) then
+    
+    !DIR$ LOOP COUNT (1000)
+    do i=1,sze
+      degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) +             &
+          popcnt(xor( key1(1,2,i), key2(1,2))) +                     &
+          popcnt(xor( key1(2,1,i), key2(2,1))) +                     &
+          popcnt(xor( key1(2,2,i), key2(2,2))) +                     &
+          popcnt(xor( key1(3,1,i), key2(3,1))) +                     &
+          popcnt(xor( key1(3,2,i), key2(3,2)))
+      if (degree_x2 > 4) then
+        idx(l) = i
+        l = l+1
+      else
+        cycle
+      endif
+    enddo
+    
+  else
+    
+    !DIR$ LOOP COUNT (1000)
+    do i=1,sze
+      degree_x2 = 0
+      !DEC$ LOOP COUNT MIN(4)
+      do j=1,Nint
+        degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
+            popcnt(xor( key1(j,2,i), key2(j,2)))
+        if (degree_x2 > 4) then
+        idx(l) = i
+        l = l+1
+        endif
+      enddo
+      if (degree_x2 <= 5) then
+          exit
+      endif
+    enddo
+    
+  endif
+  idx(0) = l-1
+end
+
+
 subroutine filter_connected(key1,key2,Nint,sze,idx)
   use bitmasks
   implicit none

src/Determinants/occ_pattern.irp.f

@@ -36,7 +36,7 @@ subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint)
     amax -= popcnt( o(k,2) )
   enddo
   sze = int( min(binom_func(bmax, amax), 1.d8) )
-  sze = sze*sze
+  sze = 2*sze*sze + 16
 
 end
 
@@ -246,14 +246,22 @@ subroutine make_s2_eigenfunction
   integer                        :: i,j,k
   integer                        :: smax, s
   integer(bit_kind), allocatable :: d(:,:,:), det_buffer(:,:,:)
-  integer                        :: N_det_new
+  integer                        :: N_det_new, ithread, omp_get_thread_num
   integer, parameter             :: bufsze = 1000
   logical, external              :: is_in_wavefunction
 
-  allocate (d(N_int,2,1), det_buffer(N_int,2,bufsze) )
-  smax = 1
-  N_det_new = 0
+  call write_int(6,N_occ_pattern,'Number of occupation patterns')
 
+  !$OMP PARALLEL DEFAULT(NONE) &
+  !$OMP  SHARED(N_occ_pattern, psi_occ_pattern, elec_alpha_num,N_int) &
+  !$OMP  PRIVATE(s,ithread, d, det_buffer, smax, N_det_new,i,j,k)
+  N_det_new = 0
+  call occ_pattern_to_dets_size(psi_occ_pattern(1,1,1),s,elec_alpha_num,N_int)
+  allocate (d(N_int,2,s), det_buffer(N_int,2,bufsze) )
+  smax = s
+  ithread=0
+  !$ ithread = omp_get_thread_num()
+  !$OMP DO 
   do i=1,N_occ_pattern
     call occ_pattern_to_dets_size(psi_occ_pattern(1,1,i),s,elec_alpha_num,N_int)
     s += 1
@@ -270,40 +278,26 @@ subroutine make_s2_eigenfunction
           det_buffer(k,1,N_det_new) = d(k,1,j)
           det_buffer(k,2,N_det_new) = d(k,2,j)
         enddo
-!  integer :: ne(2)
-!  ne(:) = 0
-!  do k=1,N_int
-!    ne(1) += popcnt(d(k,1,j))
-!    ne(2) += popcnt(d(k,2,j))
-!  enddo
-!  if (ne(1) /= elec_alpha_num) then
-!    call debug_det(d(1,1,j),N_int)
-!    stop "ALPHA"
-!  endif
-!  if (ne(2) /= elec_beta_num) then
-!    call debug_det(d(1,1,j),N_int)
-!    stop "BETA"
-!  endif
         if (N_det_new == bufsze) then
-          call fill_H_apply_buffer_no_selection(bufsze,det_buffer,N_int,0)
+          call fill_H_apply_buffer_no_selection(bufsze,det_buffer,N_int,ithread)
           N_det_new = 0
         endif
       endif
     enddo
   enddo
+  !$OMP END DO NOWAIT
 
   if (N_det_new > 0) then
-    call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,0)
-!   call fill_H_apply_buffer_no_selection_first_order_coef(N_det_new,det_buffer,N_int,0)
+    call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,ithread)
   endif
-
+  !$OMP BARRIER
   deallocate(d,det_buffer)
+  !$OMP END PARALLEL
 
   call copy_H_apply_buffer_to_wf
   SOFT_TOUCH N_det psi_coef psi_det
   print *,  'Added determinants for S^2'
-!  logical :: found
-!  call remove_duplicates_in_psi_det(found)
+  call write_time(6)
 
 end
 

src/Determinants/print_wf.irp.f

@@ -28,32 +28,32 @@ subroutine routine
   if(degree == 0)then
    print*,'Reference determinant '
   else 
-   call i_H_j(psi_det(1,1,i),psi_det(1,1,1),N_int,hij)
+   call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hij)
    call get_excitation(psi_det(1,1,1),psi_det(1,1,i),exc,degree,phase,N_int)
    call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
    print*,'phase = ',phase
-   if(degree == 1)then
-    print*,'s1',s1
-    print*,'h1,p1 = ',h1,p1
-    if(s1 == 1)then
-     norm_mono_a += dabs(psi_coef(i,1)/psi_coef(1,1))
-    else
-     norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1))
-    endif
-   print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,list_act(1),list_act(1),p1,mo_integrals_map)
-   double precision :: hmono,hdouble
-   call  i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble)
-   print*,'hmono         = ',hmono
-   print*,'hdouble       = ',hdouble
-   print*,'hmono+hdouble = ',hmono+hdouble
-   print*,'hij           = ',hij
-   else
-    print*,'s1',s1
-    print*,'h1,p1 = ',h1,p1
-    print*,'s2',s2
-    print*,'h2,p2 = ',h2,p2
-   print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
-   endif
+!  if(degree == 1)then
+!   print*,'s1',s1
+!   print*,'h1,p1 = ',h1,p1
+!   if(s1 == 1)then
+!    norm_mono_a += dabs(psi_coef(i,1)/psi_coef(1,1))
+!   else
+!    norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1))
+!   endif
+!  print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,list_act(1),list_act(1),p1,mo_integrals_map)
+!  double precision :: hmono,hdouble
+!  call  i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble)
+!  print*,'hmono         = ',hmono
+!  print*,'hdouble       = ',hdouble
+!  print*,'hmono+hdouble = ',hmono+hdouble
+!  print*,'hij           = ',hij
+!  else
+!   print*,'s1',s1
+!   print*,'h1,p1 = ',h1,p1
+!   print*,'s2',s2
+!   print*,'h2,p2 = ',h2,p2
+!  print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map)
+!  endif
    
    print*,'<Ref| H |D_I> = ',hij
   endif

src/Determinants/s2.irp.f

@@ -223,13 +223,12 @@ subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
   enddo
   !$OMP END DO NOWAIT
   
-  !$OMP CRITICAL
   do istate=1,N_st
     do i=n,1,-1
+      !$OMP ATOMIC
       v_0(i,istate) = v_0(i,istate) + vt(i,istate)
     enddo
   enddo
-  !$OMP END CRITICAL
 
   deallocate(vt)
   !$OMP END PARALLEL

src/Determinants/slater_rules.irp.f

@@ -925,22 +925,29 @@ subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullLis
   
   N_miniList = 0
   
+  integer :: e_ab
+  e_ab = n_a+n_b
   do i=1,N_fullList
-    e_a = n_a - popcnt(iand(fullList(1, 1, i), key_mask(1, 1)))
-    e_b = n_b - popcnt(iand(fullList(1, 2, i), key_mask(1, 2)))
+    e_a = e_ab - popcnt(iand(fullList(1, 1, i), key_mask(1, 1))) &
+               - popcnt(iand(fullList(1, 2, i), key_mask(1, 2)))
     do ni=2,nint
-      e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1)))
-      e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
+      e_a = e_a - popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1))) &
+                - popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
     end do
     
-    if(e_a + e_b <= 2) then
-      N_miniList = 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
-      idx_miniList(N_miniList) = i
-    end if
+    if(e_a > 2) then
+      cycle
+    endif
+
+    N_miniList = N_miniList + 1
+    miniList(1,1,N_miniList) = fullList(1,1,i)
+    miniList(1,2,N_miniList) = fullList(1,2,i)
+    do ni=2,Nint
+      miniList(ni,1,N_miniList) = fullList(ni,1,i)
+      miniList(ni,2,N_miniList) = fullList(ni,2,i)
+    enddo
+    idx_miniList(N_miniList) = i
+
   end do
 end subroutine
 
@@ -1041,13 +1048,15 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
   double precision               :: phase
   integer                        :: exc(0:2,2,2)
   double precision               :: hij
-  integer                        :: idx(0:Ndet)
+  integer, allocatable           :: idx(:)
   
   ASSERT (Nint > 0)
   ASSERT (N_int == Nint)
   ASSERT (Nstate > 0)
   ASSERT (Ndet > 0)
   ASSERT (Ndet_max >= Ndet)
+  allocate(idx(0:Ndet))
+  
   i_H_psi_array = 0.d0
   
   call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
@@ -1089,7 +1098,7 @@ subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,
   double precision               :: phase
   integer                        :: exc(0:2,2,2)
   double precision               :: hij
-  integer                        :: idx(0:Ndet)
+  integer, allocatable           :: idx(:)
   BEGIN_DOC
 ! Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
 !
@@ -1102,6 +1111,7 @@ subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,
   ASSERT (Nstate > 0)
   ASSERT (Ndet > 0)
   ASSERT (Ndet_max >= Ndet)
+  allocate(idx(0:Ndet))
   i_H_psi_array = 0.d0
   
   call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx)
@@ -1148,7 +1158,8 @@ subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array
   double precision               :: phase
   integer                        :: exc(0:2,2,2)
   double precision               :: hij
-  integer                        :: idx(0:Ndet),n_interact
+  integer,allocatable            :: idx(:)
+  integer                        :: n_interact
   BEGIN_DOC
   ! <key|H|psi> for the various Nstates
   END_DOC
@@ -1158,6 +1169,7 @@ subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array
   ASSERT (Nstate > 0)
   ASSERT (Ndet > 0)
   ASSERT (Ndet_max >= Ndet)
+  allocate(idx(0:Ndet))
   i_H_psi_array = 0.d0
   call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
   n_interact = 0
@@ -1207,7 +1219,7 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx
   double precision               :: phase
   integer                        :: exc(0:2,2,2)
   double precision               :: hij
-  integer                        :: idx(0:Ndet)
+  integer,allocatable            :: idx(:)
   
   ASSERT (Nint > 0)
   ASSERT (N_int == Nint)
@@ -1215,6 +1227,7 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx
   ASSERT (Ndet > 0)
   ASSERT (Ndet_max >= Ndet)
   i_H_psi_array = 0.d0
+  allocate(idx(0:Ndet))
   call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
   do ii=1,idx(0)
     i = idx(ii)
@@ -1254,7 +1267,7 @@ subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_a
   double precision               :: phase
   integer                        :: exc(0:2,2,2)
   double precision               :: hij
-  integer                        :: idx(0:Ndet)
+  integer,allocatable            :: idx(:)
   
   ASSERT (Nint > 0)
   ASSERT (N_int == Nint)
@@ -1262,6 +1275,7 @@ subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_a
   ASSERT (Ndet > 0)
   ASSERT (Ndet_max >= Ndet)
   i_H_psi_array = 0.d0
+  allocate(idx(0:Ndet))
   call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
   print*,'--------'
   do ii=1,idx(0)

src/Determinants/spindeterminants.irp.f

@@ -393,6 +393,8 @@ BEGIN_PROVIDER  [ double precision, psi_bilinear_matrix_values, (N_det,N_states)
   BEGIN_DOC
 ! Sparse coefficient matrix if the wave function is expressed in a bilinear form :
 !  D_a^t C D_b
+!
+! Rows are alpha determinants and columns are beta.
   END_DOC
   integer                        :: i,j,k, l
   integer(bit_kind)               :: tmp_det(N_int,2)
@@ -421,10 +423,54 @@ BEGIN_PROVIDER  [ double precision, psi_bilinear_matrix_values, (N_det,N_states)
   call isort(to_sort, iorder, N_det)
   call iset_order(psi_bilinear_matrix_rows,iorder,N_det)
   call iset_order(psi_bilinear_matrix_columns,iorder,N_det)
-  call dset_order(psi_bilinear_matrix_values,iorder,N_det)
+  do l=1,N_states
+    call dset_order(psi_bilinear_matrix_values(1,l),iorder,N_det)
+  enddo
   deallocate(iorder,to_sort)
 END_PROVIDER
 
+
+BEGIN_PROVIDER  [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_states) ]
+&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows, (N_det) ]
+&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_columns, (N_det) ]
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+! Sparse coefficient matrix if the wave function is expressed in a bilinear form :
+!  D_a^t C D_b
+!
+! Rows are Beta determinants and columns are alpha
+  END_DOC
+  integer                        :: i,j,k,l
+
+
+  PROVIDE psi_coef_sorted_bit
+
+  integer, allocatable :: iorder(:), to_sort(:)
+  allocate(iorder(N_det), to_sort(N_det))
+  do l=1,N_states
+    do k=1,N_det
+      psi_bilinear_matrix_transp_values (k,l) = psi_bilinear_matrix_values (k,l)
+    enddo
+  enddo
+  do k=1,N_det
+    psi_bilinear_matrix_transp_columns(k) = psi_bilinear_matrix_columns(k)
+    psi_bilinear_matrix_transp_rows   (k) = psi_bilinear_matrix_rows   (k)
+    i = psi_bilinear_matrix_transp_columns(k) 
+    j = psi_bilinear_matrix_transp_rows   (k)
+    to_sort(k) = N_det_beta_unique * (j-1) + i
+    iorder(k) = k
+  enddo
+  call isort(to_sort, iorder, N_det)
+  call iset_order(psi_bilinear_matrix_transp_rows,iorder,N_det)
+  call iset_order(psi_bilinear_matrix_transp_columns,iorder,N_det)
+  do l=1,N_states
+    call dset_order(psi_bilinear_matrix_transp_values(1,l),iorder,N_det)
+  enddo
+  deallocate(iorder,to_sort)
+END_PROVIDER
+
+
 BEGIN_PROVIDER [ double precision, psi_bilinear_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
   implicit none
   BEGIN_DOC

src/Integrals_Bielec/ao_bi_integrals.irp.f

@@ -346,6 +346,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
   
   integer                        :: n_integrals, rc
   integer                        :: kk, m, j1, i1, lmax
+  character*(64)                 :: fmt
   
   integral = ao_bielec_integral(1,1,1,1)
   
@@ -365,14 +366,16 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
   call cpu_time(cpu_1)
 
   integer(ZMQ_PTR) :: zmq_to_qp_run_socket
-  character*(32) :: task
-
   call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
 
-  do l=ao_num,1,-1
-    write(task,*) "triangle ", l
-    call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+  character(len=:), allocatable :: task
+  allocate(character(len=ao_num*12) :: task)
+  write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))'
+  do l=1,ao_num
+    write(task,fmt) (i,l, i=1,l)
+    call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task))
   enddo
+  deallocate(task)
   
   call zmq_set_running(zmq_to_qp_run_socket)
 

src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f

@@ -57,12 +57,12 @@ subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value,
   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
+  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
 
 
@@ -187,11 +187,11 @@ subroutine ao_bielec_integrals_in_map_collector
       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
+      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)

src/Integrals_Bielec/mo_bi_integrals.irp.f

@@ -35,6 +35,8 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
     call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
     print*, 'MO integrals provided'
     return
+  else
+    PROVIDE ao_bielec_integrals_in_map
   endif
   
   if(no_vvvv_integrals)then

src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f

@@ -51,6 +51,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
   print*, 'Providing the nuclear electron pseudo integrals (local)'
   
   call wall_time(wall_1)
+  wall_0 = wall_1
   call cpu_time(cpu_1)
   
   thread_num = 0
@@ -102,7 +103,6 @@ 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)
-                    
           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
@@ -148,14 +148,9 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
   print*, 'Providing the nuclear electron pseudo integrals (non-local)'
   
   call wall_time(wall_1)
+  wall_0 = 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)                                           &
@@ -170,7 +165,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
   !$ thread_num = omp_get_thread_num()
   
   !$OMP DO SCHEDULE (guided)
-  
+!  
   do j = 1, ao_num
     
     num_A = ao_nucl(j)
@@ -207,15 +202,6 @@ 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

src/Integrals_Monoelec/pseudopot.f90

@@ -15,14 +15,10 @@ double precision function Vps &
 implicit none
 integer n_a(3),n_b(3)
 double precision g_a,g_b,a(3),b(3),c(3)
-integer kmax_max,lmax_max
-parameter (kmax_max=2,lmax_max=2)
-integer lmax,kmax,n_kl(kmax_max,0:lmax_max)
-double precision v_kl(kmax_max,0:lmax_max),dz_kl(kmax_max,0:lmax_max)
-integer klocmax_max
-parameter (klocmax_max=10)
-integer klocmax,n_k(klocmax_max)
-double precision v_k(klocmax_max),dz_k(klocmax_max)
+integer lmax,kmax,n_kl(kmax,0:lmax)
+double precision v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax)
+integer klocmax,n_k(klocmax)
+double precision v_k(klocmax),dz_k(klocmax)
 double precision Vloc,Vpseudo
 
 Vps=Vloc(klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c) &
@@ -36,13 +32,10 @@ double precision function Vps_num &
 implicit none
 integer n_a(3),n_b(3)
 double precision g_a,g_b,a(3),b(3),c(3),rmax
-integer kmax_max,lmax_max
-parameter (kmax_max=2,lmax_max=2)
-integer lmax,kmax,n_kl(kmax_max,0:lmax_max)
-double precision v_kl(kmax_max,0:lmax_max),dz_kl(kmax_max,0:lmax_max)
-integer klocmax_max;parameter (klocmax_max=10)
-integer klocmax,n_k(klocmax_max)
-double precision v_k(klocmax_max),dz_k(klocmax_max)
+integer lmax,kmax,n_kl(kmax,0:lmax)
+double precision v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax)
+integer klocmax,n_k(klocmax)
+double precision v_k(klocmax),dz_k(klocmax)
 double precision Vloc_num,Vpseudo_num,v1,v2
 integer npts,nptsgrid
 nptsgrid=50
@@ -54,11 +47,9 @@ end
 
 double precision function Vloc_num(npts_over,xmax,klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c)
 implicit none
-integer klocmax_max
-parameter (klocmax_max=10)
 integer klocmax
-double precision v_k(klocmax_max),dz_k(klocmax_max)
-integer n_k(klocmax_max)
+double precision v_k(klocmax),dz_k(klocmax)
+integer n_k(klocmax)
 integer npts_over,ix,iy,iz
 double precision xmax,dx,x,y,z
 double precision a(3),b(3),c(3),term,r,orb_phi,g_a,g_b,ac(3),bc(3)
@@ -705,12 +696,9 @@ end
 
 double precision function Vloc(klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c)
 implicit none
-integer klocmax_max,lmax_max,ntot_max
-parameter (klocmax_max=10,lmax_max=2)
-parameter (ntot_max=10)
 integer klocmax
-double precision v_k(klocmax_max),dz_k(klocmax_max),crochet,bigA
-integer n_k(klocmax_max)
+double precision v_k(klocmax),dz_k(klocmax),crochet,bigA
+integer n_k(klocmax)
 double precision a(3),g_a,b(3),g_b,c(3),d(3)
 integer n_a(3),n_b(3),ntotA,ntotB,ntot,m
 integer i,l,k,ktot,k1,k2,k3,k1p,k2p,k3p
@@ -719,6 +707,7 @@ double precision,allocatable :: array_R_loc(:,:,:)
 double precision,allocatable :: array_coefs(:,:,:,:,:,:)
 double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
 
+
  fourpi=4.d0*dacos(-1.d0)
  f=fourpi**1.5d0
  ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2)
@@ -755,8 +744,8 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
  dreal=2.d0*d2
  
  
- allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max))
- allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max))
+ allocate (array_R_loc(-2:ntot+klocmax,klocmax,0:ntot))
+ allocate (array_coefs(0:ntot,0:ntot,0:ntot,0:ntot,0:ntot,0:ntot))
  
  do ktot=-2,ntotA+ntotB+klocmax
    do l=0,ntot
@@ -2111,9 +2100,7 @@ end
 ! r      : Distance between the Atomic Orbital center and the considered point
 double precision function ylm_orb(l,m,c,a,n_a,g_a,r)
 implicit none
-integer lmax_max,ntot_max
-parameter (lmax_max=2)
-parameter (ntot_max=14)
+integer lmax_max
 integer l,m
 double precision a(3),g_a,c(3)
 double precision prod,binom_func,accu,bigI,ylm,bessel_mod
@@ -2131,7 +2118,6 @@ factor=fourpi*dexp(-arg)
 areal=2.d0*g_a*ac
 ntotA=n_a(1)+n_a(2)+n_a(3)
 
-if(ntotA.gt.ntot_max)stop 'increase ntot_max'
 
 if(ac.eq.0.d0)then
  ylm_orb=dsqrt(fourpi)*r**ntotA*dexp(-g_a*r**2)*bigI(0,0,l,m,n_a(1),n_a(2),n_a(3))

src/MO_Basis/EZFIO.cfg

@@ -20,6 +20,12 @@ doc: MO occupation numbers
 interface: ezfio
 size: (mo_basis.mo_tot_num)
 
+[mo_class]
+type: character*(32)
+doc: c: core, i: inactive, a: active, v: virtual, d: deleted
+interface: ezfio, provider
+size: (mo_basis.mo_tot_num)
+
 [ao_md5]
 type: character*(32)
 doc: Ao_md5

src/MO_Basis/cholesky_mo.irp.f

@@ -1,8 +1,20 @@
 subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank)
  implicit none
  BEGIN_DOC
-! Cholesky decomposition of AO Density matrix to
-! generate MOs
+! Cholesky decomposition of AO Density matrix
+!
+! n : Number of AOs
+
+! m : Number of MOs
+!
+! P(LDP,n) : Density matrix in AO basis
+!
+! C(LDC,m) : MOs
+!
+! tol_in : tolerance
+!
+! rank : Nomber of local MOs (output)
+!
  END_DOC
  integer, intent(in) :: n,m, LDC, LDP
  double precision, intent(in) :: P(LDP,n)
@@ -15,9 +27,6 @@ subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank)
  integer :: ipiv(n)
  double precision:: tol
  double precision, allocatable :: W(:,:), work(:)
- !DEC$ ATTRIBUTES ALIGN: 32 :: W
- !DEC$ ATTRIBUTES ALIGN: 32 :: work
- !DEC$ ATTRIBUTES ALIGN: 32 :: ipiv
 
  allocate(W(LDC,n),work(2*n))
  tol=tol_in
@@ -41,40 +50,37 @@ subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank)
  deallocate(W,work)
 end
 
-BEGIN_PROVIDER [ double precision, mo_density_matrix, (mo_tot_num_align, mo_tot_num) ]
+subroutine svd_mo(n,m,P,LDP,C,LDC)
  implicit none
  BEGIN_DOC
- ! Density matrix in MO basis
- END_DOC
- integer :: i,j,k
- mo_density_matrix = 0.d0
- do k=1,mo_tot_num
-   if (mo_occ(k) == 0.d0) then
-     cycle
-   endif
-   do j=1,ao_num
-     do i=1,ao_num
-       mo_density_matrix(i,j) = mo_density_matrix(i,j) + &
-         mo_occ(k) * mo_coef(i,k) * mo_coef(j,k)
-     enddo
-   enddo
- enddo
-END_PROVIDER
+! Singular value decomposition of the AO Density matrix
+!
+! n : Number of AOs
 
-BEGIN_PROVIDER [ double precision, mo_density_matrix_virtual, (mo_tot_num_align, mo_tot_num) ]
- implicit none
- BEGIN_DOC
- ! Density matrix in MO basis (virtual MOs)
+! m : Number of MOs
+!
+! P(LDP,n) : Density matrix in AO basis
+!
+! C(LDC,m) : MOs
+!
+! tol_in : tolerance
+!
+! rank : Nomber of local MOs (output)
+!
  END_DOC
- integer :: i,j,k
- mo_density_matrix_virtual = 0.d0
- do k=1,mo_tot_num
-   do j=1,ao_num
-     do i=1,ao_num
-       mo_density_matrix_virtual(i,j) = mo_density_matrix_virtual(i,j) + &
-         (2.d0-mo_occ(k)) * mo_coef(i,k) * mo_coef(j,k)
-     enddo
-   enddo
- enddo
-END_PROVIDER
+ integer, intent(in) :: n,m, LDC, LDP
+ double precision, intent(in) :: P(LDP,n)
+ double precision, intent(out) :: C(LDC,m)
+
+ integer :: info
+ integer :: i,k
+ integer :: ipiv(n)
+ double precision:: tol
+ double precision, allocatable :: W(:,:), work(:)
+
+ allocate(W(LDC,n),work(2*n))
+ call svd(P,LDP,C,LDC,W,size(W,1),m,n)
+
+ deallocate(W,work)
+end
 

src/MO_Basis/mos.irp.f

@@ -258,3 +258,4 @@ subroutine mix_mo_jk(j,k)
  enddo
 
 end
+

src/Nuclei/nuclei.irp.f

@@ -169,7 +169,7 @@ END_PROVIDER
        'Nuclear repulsion energy')
 END_PROVIDER
  
-BEGIN_PROVIDER [ character*(128), element_name, (36)] 
+BEGIN_PROVIDER [ character*(128), element_name, (78)] 
  BEGIN_DOC
  ! Array of the name of element, sorted by nuclear charge (integer)
  END_DOC
@@ -209,4 +209,47 @@ BEGIN_PROVIDER [ character*(128), element_name, (36)]
  element_name(34) = 'Se'
  element_name(35) = 'Br'
  element_name(36) = 'Kr'
+ element_name(37) = 'Rb'
+ element_name(38) = 'Sr'
+ element_name(39) = 'Y'
+ element_name(40) = 'Zr'
+ element_name(41) = 'Nb'
+ element_name(42) = 'Mo'
+ element_name(43) = 'Tc'
+ element_name(44) = 'Ru'
+ element_name(45) = 'Rh'
+ element_name(46) = 'Pd'
+ element_name(47) = 'Ag'
+ element_name(48) = 'Cd'
+ element_name(49) = 'In'
+ element_name(50) = 'Sn'
+ element_name(51) = 'Sb'
+ element_name(52) = 'Te'
+ element_name(53) = 'I'
+ element_name(54) = 'Xe'
+ element_name(55) = 'Cs'
+ element_name(56) = 'Ba'
+ element_name(57) = 'La'
+ element_name(58) = 'Ce'
+ element_name(59) = 'Pr'
+ element_name(60) = 'Nd'
+ element_name(61) = 'Pm'
+ element_name(62) = 'Sm'
+ element_name(63) = 'Eu'
+ element_name(64) = 'Gd'
+ element_name(65) = 'Tb'
+ element_name(66) = 'Dy'
+ element_name(67) = 'Ho'
+ element_name(68) = 'Er'
+ element_name(69) = 'Tm'
+ element_name(70) = 'Yb'
+ element_name(71) = 'Lu'
+ element_name(72) = 'Hf'
+ element_name(73) = 'Ta'
+ element_name(74) = 'W'
+ element_name(75) = 'Re'
+ element_name(76) = 'Os'
+ element_name(77) = 'Ir'
+ element_name(78) = 'Pt'
+
 END_PROVIDER

src/Utils/LinearAlgebra.irp.f

@@ -152,8 +152,8 @@ subroutine ortho_qr(A,LDA,m,n)
   LWORK=2*WORK(1)
   deallocate(WORK)
   allocate(WORK(LWORK))
-  call  dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
-  call dorgqr(m, n, n, A, LDA, 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
 

src/Utils/map_functions.irp.f

@@ -73,10 +73,11 @@ subroutine map_load_from_disk(filename,map)
   implicit none
   character*(*), intent(in)      :: filename
   type(map_type), intent(inout)  :: map
+  double precision               :: x
   type(c_ptr)                    :: c_pointer(3)
   integer                        :: fd(3)
-  integer*8                      :: i,k
-  integer                        :: n_elements
+  integer*8                      :: i,k, l
+  integer                        :: n_elements, j
 
 
 
@@ -95,7 +96,9 @@ subroutine map_load_from_disk(filename,map)
   call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .True., c_pointer(3))
   call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /))
 
+  l = 0_8
   k = 1_8
+  x = 0.d0
   do i=0_8, map % map_size
     deallocate(map % map(i) % value)
     deallocate(map % map(i) % key)
@@ -106,9 +109,21 @@ subroutine map_load_from_disk(filename,map)
     k = map % consolidated_idx (i+2)
     map % map(i) % map_size = n_elements
     map % map(i) % n_elements = n_elements
+    ! Load memory from disk
+    do j=1,n_elements
+      x = x + map % map(i) % value(j)
+      l = iand(l,map % map(i) % key(j))
+      if (map % map(i) % value(j) > 1.e30) then
+        stop 'Error in integrals file'
+      endif
+      if (map % map(i) % key(j) < 0) then
+        stop 'Error in integrals file'
+      endif
+    enddo
   enddo
+  map % sorted = x>0 .or. l == 0_8
   map % n_elements = k-1
-  map % sorted = .True. 
+  map % sorted = map % sorted .or. .True. 
   map % consolidated = .True.
 
 end

src/ZMQ/utils.irp.f

@@ -94,7 +94,7 @@ subroutine switch_qp_run_to_master
     print *,  'This run should be started with the qp_run command'
     stop -1
   endif
-  qp_run_address = trim(buffer)
+  qp_run_address = adjustl(buffer)
   print *,  'Switched to qp_run master : ', trim(qp_run_address)
   
   integer                        :: i
@@ -235,8 +235,8 @@ function new_zmq_pull_socket()
   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)
+! 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)
   if (new_zmq_pull_socket == 0_ZMQ_PTR) then
      stop 'Unable to create zmq pull socket'
@@ -312,8 +312,8 @@ function new_zmq_push_socket(thread)
   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)
+!  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)
   if (new_zmq_push_socket == 0_ZMQ_PTR) then
      stop 'Unable to create zmq push socket'
@@ -684,10 +684,43 @@ subroutine add_task_to_taskserver(zmq_to_qp_run_socket,task)
   character*(*), intent(in)      :: task
   
   integer                        :: rc, sze
-  character*(512)                :: message
+  character(len=:), allocatable :: message
+
+  message='add_task '//trim(zmq_state)//' '//trim(task)
+  sze = len(message)
+  rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
+
+  if (rc /= sze) then
+    print *,  rc, sze
+    print *,  irp_here,': f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)'
+    stop 'error'
+  endif
+  
+  rc = f77_zmq_recv(zmq_to_qp_run_socket, message, sze-1, 0)
+  if (message(1:rc) /= 'ok') then
+    print *,  trim(task)
+    print *,  'Unable to add the next task'
+    stop -1
+  endif
+  
+end
+
+subroutine add_task_to_taskserver_send(zmq_to_qp_run_socket,task)
+  use f77_zmq
+  implicit none
+  BEGIN_DOC
+  ! Get a task from the task server
+  END_DOC
+  integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
+  character*(*), intent(in)      :: task
+  
+  integer                        :: rc, sze
+  character(len=:), allocatable  :: message
+
+  sze = len(trim(task))+12+len(trim(zmq_state))
+  message = repeat(' ',sze)
   write(message,*) 'add_task '//trim(zmq_state)//' '//trim(task)
   
-  sze = len(trim(message))
   rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
   if (rc /= sze) then
     print *,  rc, sze
@@ -695,10 +728,20 @@ subroutine add_task_to_taskserver(zmq_to_qp_run_socket,task)
     stop 'error'
   endif
   
+end
+
+subroutine add_task_to_taskserver_recv(zmq_to_qp_run_socket)
+  use f77_zmq
+  implicit none
+  BEGIN_DOC
+  ! Get a task from the task server
+  END_DOC
+  integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
+  
+  integer                        :: rc, sze
+  character*(512)                :: message
   rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
-  message = trim(message(1:rc))
-  if (trim(message) /= 'ok') then
-    print *,  trim(task)
+  if (message(1:rc) /= 'ok') then
     print *,  'Unable to add the next task'
     stop -1
   endif
@@ -726,8 +769,7 @@ subroutine task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id)
   endif
   
   rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
-  message = trim(message(1:rc))
-  if (trim(message) /= 'ok') then
+  if (trim(message(1:rc)) /= 'ok') then
     print *,  'Unable to send task_done message'
     stop -1
   endif
@@ -752,17 +794,17 @@ subroutine get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task)
   write(message,*) 'get_task '//trim(zmq_state), worker_id
   
   sze = len(trim(message))
-  rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
+  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, trim(message), sze, 0)'
     stop 'error'
   endif
   
+  message = repeat(' ',512)
   rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
-  message = trim(message(1:rc))
-  read(message,*) reply
+  read(message(1:rc),*) reply
   if (trim(reply) == 'get_task_reply') then
-    read(message,*) reply, task_id
+    read(message(1:rc),*) reply, task_id
     rc = 15
     do while (message(rc:rc) == ' ')
       rc += 1

tests/bats/cassd.bats

@@ -15,12 +15,12 @@ source $QP_ROOT/tests/bats/common.bats.sh
   energy="$(ezfio get cas_sd_zmq energy_pt2)"
   eq $energy -76.231084536315 5.E-5
 
-  ezfio set determinants n_det_max 2048 
+  ezfio set determinants n_det_max 1024 
   ezfio set determinants read_wf True
   ezfio set perturbation do_pt2_end True 
   qp_run cassd_zmq $INPUT  
   ezfio set determinants read_wf False
   energy="$(ezfio get cas_sd_zmq energy)"
-  eq $energy -76.2300887947446   2.E-5
+  eq $energy -76.2225863580749   2.E-5
 }
 

tests/bats/mrcepa0.bats

@@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.23752746236  1.e-4
+  eq $energy -76.2382106224545 1.e-4
 }
 
 @test "MRCC H2O cc-pVDZ" {
@@ -32,7 +32,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.237469267705 2.e-4
+  eq $energy -76.2381673136696 2.e-4
 }
 
 @test "MRSC2 H2O cc-pVDZ" {
@@ -48,7 +48,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.2347764009137 2.e-4
+  eq $energy -76.235786994991  2.e-4
 }
 
 @test "MRCEPA0 H2O cc-pVDZ" {
@@ -64,6 +64,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.2406942855164 2.e-4
+  eq $energy -76.2411829210128 2.e-4
 }