Merged 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.
 

config/gfortran_debug.cfg

@@ -51,7 +51,7 @@ FCFLAGS : -Ofast
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -g -msse4.2 
+FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant 
 
 # OpenMP flags
 #################

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 =
+let to_string_gamess ?ele_array =
-    to_string_general ~fmt:Gto.Gamess ~atom_sep:""
+    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/Input_determinants_by_hand.ml

@@ -7,6 +7,7 @@ module Determinants_by_hand : sig
     { n_int                  : N_int_number.t;
       bit_kind               : Bit_kind.t;
       n_det                  : Det_number.t;
+      n_states               : States_number.t;
       expected_s2            : Positive_float.t;
       psi_coef               : Det_coef.t array;
       psi_det                : Determinant.t array;
@@ -18,11 +19,14 @@ module Determinants_by_hand : sig
   val to_rst : t -> Rst_string.t
   val of_rst : Rst_string.t -> t option
   val read_n_int : unit -> N_int_number.t
+  val update_ndet : Det_number.t -> unit
+  val extract_state : States_number.t -> unit
 end = struct
   type t = 
     { n_int                  : N_int_number.t;
       bit_kind               : Bit_kind.t;
       n_det                  : Det_number.t;
+      n_states               : States_number.t;
       expected_s2            : Positive_float.t;
       psi_coef               : Det_coef.t array;
       psi_det                : Determinant.t array;
@@ -129,12 +133,12 @@ end = struct
     |> Array.map ~f:Det_coef.of_float
   ;;
 
-  let write_psi_coef ~n_det c =
+  let write_psi_coef ~n_det ~n_states c =
     let n_det = Det_number.to_int n_det
     and c = Array.to_list c
             |> List.map ~f:Det_coef.to_float
     and n_states = 
-      read_n_states () |> States_number.to_int
+      States_number.to_int n_states
     in
     Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
     |> Ezfio.set_determinants_psi_coef 
@@ -200,6 +204,7 @@ end = struct
           expected_s2            = read_expected_s2 ()          ;
           psi_coef               = read_psi_coef ()             ;
           psi_det                = read_psi_det ()              ;
+          n_states               = read_n_states ()             ;
         }
     else
       failwith "No molecular orbitals, so no determinants"
@@ -222,12 +227,14 @@ end = struct
               expected_s2          ;
               psi_coef             ;
               psi_det              ;
+              n_states             ;
             } =
      write_n_int n_int ;
      write_bit_kind bit_kind;
      write_n_det n_det;
+     write_n_states n_states;
      write_expected_s2 expected_s2;
-     write_psi_coef ~n_det:n_det psi_coef ;
+     write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
      write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
   ;;
 
@@ -298,6 +305,7 @@ Determinants ::
 n_int                  = %s
 bit_kind               = %s
 n_det                  = %s
+n_states               = %s
 expected_s2            = %s
 psi_coef               = %s
 psi_det                = %s
@@ -305,6 +313,7 @@ psi_det                = %s
      (b.n_int         |> N_int_number.to_string)
      (b.bit_kind      |> Bit_kind.to_string)
      (b.n_det         |> Det_number.to_string)
+     (b.n_states      |> States_number.to_string)
      (b.expected_s2   |> Positive_float.to_string)
      (b.psi_coef  |> Array.to_list |> List.map ~f:Det_coef.to_string
       |> String.concat ~sep:", ")
@@ -433,14 +442,83 @@ psi_det                = %s
       |> Bit_kind.to_int)
     and n_int =
       Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
+    and n_states =
+      Printf.sprintf "(n_states %d)" (States_number.to_int @@ read_n_states ())
     in
     let s = 
-       String.concat [ header ; bitkind ; n_int ; psi_coef ; psi_det]
+       String.concat [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det]
     in
 
+
+
+
     Generic_input_of_rst.evaluate_sexp t_of_sexp s
   ;;
 
+  let update_ndet n_det_new =
+    Printf.printf "Reducing n_det to %d\n" (Det_number.to_int n_det_new);
+    let n_det_new =
+      Det_number.to_int n_det_new
+    in
+    let det =
+      read ()
+    in
+    let n_det_old, n_states =
+      Det_number.to_int det.n_det,
+      States_number.to_int det.n_states
+    in
+    if n_det_new = n_det_old then
+      ()
+    ;
+    if n_det_new > n_det_new then
+      failwith @@ Printf.sprintf "Requested n_det should be less than %d" n_det_old
+    ;
+    for j=0 to (n_states-1) do
+      let ishift_old, ishift_new =
+        j*n_det_old,
+        j*n_det_new
+      in
+      for i=0 to (n_det_new-1) do
+        det.psi_coef.(i+ishift_new) <- det.psi_coef.(i+ishift_old)
+      done
+    done
+    ;
+    let new_det =
+      { det with n_det = (Det_number.of_int n_det_new) }
+    in
+    write new_det
+  ;;
+
+  let extract_state istate =
+    Printf.printf "Extracting state %d\n" (States_number.to_int istate);
+    let det =
+      read ()
+    in
+    let n_det, n_states =
+      Det_number.to_int det.n_det,
+      States_number.to_int det.n_states
+    in
+    if (States_number.to_int istate) > n_states then
+      failwith "State to extract should not be greater than n_states"
+    ;
+    let j =
+      (States_number.to_int istate) - 1
+    in
+    begin
+      if (j>0) then
+        let ishift =
+          j*n_det
+        in
+        for i=0 to (n_det-1) do
+          det.psi_coef.(i) <- det.psi_coef.(i+ishift)
+        done
+    end;
+    let new_det =
+      { det with n_states = (States_number.of_int 1) }
+    in
+    write new_det
+  ;;
+
 end
 
 

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" 
+    Printf.sprintf "del_task_reply %s %s" 
-     more (Id.Task.to_int x.task_id) 
+     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 ->
+     client_id:int ->
-     n_state:string ->
+     n_state:int ->
-     n_det:string ->
+     n_det:int ->
-     psi_det_size:string ->
+     psi_det_size:int ->
      psi_det:string option ->
      psi_coef:string option ->
-     n_det_generators: string option -> 
+     n_det_generators: int option -> 
-     n_det_selectors:string 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 n_state,
-       |> Strictly_positive_int.of_int ,
+       Strictly_positive_int.of_int n_det,
-       Int.of_string n_det
+       Strictly_positive_int.of_int psi_det_size
-       |> Strictly_positive_int.of_int ,
-       Int.of_string psi_det_size
-       |> Strictly_positive_int.of_int
     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 x), 
-         Some (Strictly_positive_int.of_int @@ Int.of_string y)
+         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 = 
+  let create ~state ~client_id ~task_ids = 
-    { client_id = Id.Client.of_string client_id ; 
+    { 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 =
+  let open Message_lexer in
-    String.split ~on:' ' s
+    match parse s with
-    |> List.filter ~f:(fun x -> (String.strip x) <> "")
+    | AddTask_  { state ; tasks } -> 
-    |> List.map ~f:String.lowercase
+        AddTask (AddTask_msg.create ~state ~tasks)
-  in
+    | DelTask_  { state ; task_ids } ->
-  match l with
+        DelTask (DelTask_msg.create ~state ~task_ids)
-  | "add_task"   :: state :: task ->
+    | GetTask_  { state ; client_id } ->
-       AddTask (AddTask_msg.create ~state ~task:(String.concat ~sep:" " task) )
+        GetTask (GetTask_msg.create ~state ~client_id)
-  | "del_task"   :: state :: task_id :: [] ->
+    | TaskDone_ { state ; task_ids ; client_id } ->
-       DelTask (DelTask_msg.create ~state ~task_id)
+        TaskDone (TaskDone_msg.create ~state ~client_id ~task_ids)
-  | "get_task"   :: state :: client_id :: [] ->
+    | Disconnect_ { state ; client_id } ->
-       GetTask (GetTask_msg.create ~state ~client_id)
+        Disconnect (Disconnect_msg.create ~state ~client_id)
-  | "task_done"  :: state :: client_id :: task_id :: [] ->
+    | Connect_ socket ->
-       TaskDone (TaskDone_msg.create ~state ~client_id ~task_id)
+        Connect (Connect_msg.create socket)
-  | "disconnect" :: state :: client_id :: [] ->
+    | NewJob_ { state ; push_address_tcp ; push_address_inproc } ->
-       Disconnect (Disconnect_msg.create ~state ~client_id)
+        Newjob (Newjob_msg.create push_address_tcp push_address_inproc state)
-  | "connect"    :: t :: [] -> 
+    | EndJob_ state  ->
-       Connect (Connect_msg.create t)
+        Endjob (Endjob_msg.create state)
-  | "new_job"    :: state :: push_address_tcp :: push_address_inproc :: [] -> 
+    | GetPsi_ client_id ->
-       Newjob (Newjob_msg.create push_address_tcp push_address_inproc state)
+        GetPsi (GetPsi_msg.create ~client_id)
-  | "end_job"    :: state :: [] -> 
+    | PutPsi_ { client_id ; n_state ; n_det ; psi_det_size ; n_det_generators ; n_det_selectors } ->
-       Endjob (Endjob_msg.create state)
+      begin
-  | "terminate"  :: [] ->
+        match n_det_selectors, n_det_generators with
-       Terminate (Terminate_msg.create () )
+        | Some s, Some g -> 
-  | "get_psi"    :: client_id :: [] ->
+            PutPsi (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size
-       GetPsi   (GetPsi_msg.create ~client_id)
+                  ~n_det_generators:(Some g) ~n_det_selectors:(Some s)
-  | "put_psi"    :: client_id :: n_state :: n_det :: psi_det_size :: n_det_generators :: n_det_selectors :: [] ->
+                  ~psi_det:None ~psi_coef:None ~energy:None )
-       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)
+            PutPsi (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size
-                 ~psi_det:None ~psi_coef:None ~energy:None )
+                  ~n_det_generators:None ~n_det_selectors:None
-  | "put_psi"    :: client_id :: n_state :: n_det :: psi_det_size :: [] ->
+                  ~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
+      end
-                ~n_det_selectors:None ~psi_det:None ~psi_coef:None ~energy:None)
+    | Terminate_  -> Terminate (Terminate_msg.create )
-  | "ok"         :: [] -> Ok (Ok_msg.create ())
+    | SetWaiting_ -> SetWaiting
-  | "error"      :: rest -> Error (Error_msg.create (String.concat ~sep:" " rest))
+    | SetStopped_ -> SetStopped
-  | "set_stopped"       :: [] -> SetStopped
+    | SetRunning_ -> SetRunning
-  | "set_running"       :: [] -> SetRunning 
+    | Ok_ -> Ok (Ok_msg.create)
-  | "set_waiting"       :: [] -> SetWaiting
+    | Error_ m -> Error (Error_msg.create m)
-  | _ -> failwith "Message not understood"
+  
     
 
 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/Symmetry.ml

@@ -85,7 +85,7 @@ module Xyz = struct
   let of_string s =
     let flush state accu number =
       let n = 
-        if (number = "") then 0
+        if (number = "") then 1
         else (Int.of_string number) 
       in
       match state with

ocaml/TaskServer.ml

@@ -47,6 +47,14 @@ let debug str =
 let zmq_context =
   ZMQ.Context.create ()
 
+let () =
+  let nproc =
+    match Sys.getenv "OMP_NUM_THREADS" with
+    | Some m -> int_of_string m
+    | None -> 2
+  in
+  ZMQ.Context.set_io_threads zmq_context nproc
+
 
 let bind_socket ~socket_type ~socket ~port =
   let rec loop = function
@@ -62,7 +70,15 @@ 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 +115,7 @@ 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 +137,7 @@ 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 +305,9 @@ 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 +318,14 @@ 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 +346,9 @@ 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 +356,17 @@ 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
+        let new_queue, new_bar = 
-        |> List.filter ~f:(fun x -> x <> "")
+          List.fold ~f:(fun (queue, bar) task ->
-        |> new_program_state 
+              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 +423,10 @@ 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 +439,16 @@ 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 ;
+            queue = new_queue;
-            progress_bar = increment_progress_bar program_state.progress_bar ;
+            progress_bar = new_bar
           }
         in
         reply_ok rep_socket;

ocaml/qp_create_ezfio_from_xyz.ml

@@ -21,6 +21,9 @@ let spec =
      ~doc:" Compute AOs in the Cartesian basis set (6d, 10f, ...)"
   +> anon ("(xyz_file|zmt_file)" %: file )
 
+type element =
+| Element of Element.t
+| Int_elem of (Nucl_number.t * Element.t)
 
 (** Handle dummy atoms placed on bonds *)
 let dummy_centers ~threshold ~molecule ~nuclei =
@@ -115,17 +118,14 @@ let run ?o b c d m p cart xyz_file =
   (* Open basis set channels *)
   let basis_channel element =
     let key =
-      Element.to_string element
+      match element with
+      | Element e -> Element.to_string e
+      | Int_elem (i,e) -> Printf.sprintf "%d,%s" (Nucl_number.to_int i)  (Element.to_string e)
     in
     match Hashtbl.find basis_table key with
     | Some in_channel -> 
         in_channel
-    | None -> 
+    | None -> raise Not_found
-         let msg = 
-           Printf.sprintf "%s is not defined in basis %s.%!"
-           (Element.to_long_string element) b ;
-         in
-         failwith msg
   in
   
   let temp_filename =
@@ -189,12 +189,21 @@ let run ?o b c d m p cart xyz_file =
       | Some (key, basis) -> (*Aux basis *)
         begin
           let elem  = 
-            Element.of_string key
+            try
+              Element (Element.of_string key)
+            with Element.ElementError _ ->
+              let result = 
+                match (String.split ~on:',' key) with
+                | i :: k :: [] -> (Nucl_number.of_int @@ int_of_string i, Element.of_string k)
+                | _ -> failwith "Expected format is int,Element:basis"
+              in Int_elem result
           and basis =
             String.lowercase basis
           in
           let key = 
-             Element.to_string elem
+             match elem with
+             | Element e -> Element.to_string e
+             | Int_elem (i,e) -> Printf.sprintf "%d,%s" (Nucl_number.to_int i) (Element.to_string e)
           in
           let new_channel =
             fetch_channel basis
@@ -202,7 +211,13 @@ let run ?o b c d m p cart xyz_file =
           begin
             match Hashtbl.add basis_table ~key:key ~data:new_channel with
             | `Ok -> ()
-            | `Duplicate -> failwith ("Duplicate definition of basis for "^(Element.to_long_string elem))
+            | `Duplicate ->
+              let e = 
+                match elem with
+                | Element e -> e
+                | Int_elem (_,e) -> e
+              in
+              failwith ("Duplicate definition of basis for "^(Element.to_long_string e))
           end
        end
     end;
@@ -537,7 +552,20 @@ let run ?o b c d m p cart xyz_file =
               | Element.X -> Element.H
               | e -> e
             in
-            Basis.read_element (basis_channel x.Atom.element) i e
+            let key =
+              Int_elem (i,x.Atom.element)
+            in
+            try
+              Basis.read_element (basis_channel key) i e
+            with Not_found ->
+              let key =
+                Element x.Atom.element
+              in
+              try
+                Basis.read_element (basis_channel key) i e
+              with Not_found ->
+                failwith (Printf.sprintf "Basis not found for atom %d (%s)" (Nucl_number.to_int i)
+                 (Element.to_string x.Atom.element) )
           with
           | End_of_file -> failwith
                 ("Element "^(Element.to_string x.Atom.element)^" not found in basis set.")
@@ -647,6 +675,7 @@ atoms are taken from the same basis set, otherwise specific elements can be
 defined as follows:
 
  -b \"cc-pcvdz | H:cc-pvdz | C:6-31g\"
+ -b \"cc-pvtz | 1,H:sto-3g | 3,H:6-31g\"
 
 If a file with the same name as the basis set exists, this file will be read.
 Otherwise, the basis set is obtained from the database.

ocaml/qptypes_generator.ml

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

plugins/All_singles/.gitignore

@@ -1,5 +0,0 @@
-IRPF90_temp/
-IRPF90_man/
-irpf90.make
-irpf90_entities
-tags

plugins/CAS_SD/.gitignore

@@ -1,34 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Davidson
-Determinants
-Electrons
-Ezfio_files
-Generators_CAS
-Hartree_Fock
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Perturbation
-Properties
-Pseudo
-Selectors_full
-Utils
-ZMQ
-cas_s
-cas_s_selected
-cas_sd
-cas_sd_selected
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-tags

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/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
+      integer :: i_generator, N
-      read (task,*) i_generator_start, i_generator_max, step, 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 select_connected(i_generator,energy,pt2,buf)
-      !call debug_det(psi_selectors(1,1,N_det_selectors), N_int)
-      do i_generator=i_generator_start,i_generator_max,step
-        call select_connected(i_generator,energy,pt2,buf)
-      enddo
     endif
 
     if(done .or. ctask == size(task_id)) then
@@ -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/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
 
 
 
@@ -670,6 +670,7 @@ 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 (do_ddci) then
         logical, external              :: is_a_two_holes_two_particles

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/CID/.gitignore

@@ -1,28 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Determinants
-Electrons
-Ezfio_files
-Hartree_Fock
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Pseudo
-Selectors_full
-SingleRefMethod
-Utils
-cid
-cid_lapack
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-tags

plugins/CID_SC2_selected/.gitignore

@@ -1,31 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-CID
-CID_selected
-Determinants
-Electrons
-Ezfio_files
-Hartree_Fock
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Perturbation
-Properties
-Pseudo
-Selectors_full
-SingleRefMethod
-Utils
-cid_sc2_selection
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-tags

plugins/CID_selected/.gitignore

@@ -1,30 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-CID
-Determinants
-Electrons
-Ezfio_files
-Hartree_Fock
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Perturbation
-Properties
-Pseudo
-Selectors_full
-SingleRefMethod
-Utils
-cid_selection
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-tags

plugins/CIS/.gitignore

@@ -1,28 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Determinants
-Electrons
-Ezfio_files
-Hartree_Fock
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Pseudo
-Selectors_full
-SingleRefMethod
-Utils
-cis
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-super_ci
-tags

plugins/CISD/.gitignore

@@ -1,29 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Determinants
-Electrons
-Ezfio_files
-Hartree_Fock
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Pseudo
-Selectors_full
-SingleRefMethod
-Utils
-ZMQ
-cisd
-cisd_lapack
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-tags

plugins/CISD_SC2_selected/.gitignore

@@ -1,31 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-CISD
-CISD_selected
-Determinants
-Electrons
-Ezfio_files
-Hartree_Fock
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Perturbation
-Properties
-Pseudo
-Selectors_full
-SingleRefMethod
-Utils
-cisd_sc2_selection
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-tags

plugins/CISD_selected/.gitignore

@@ -1,31 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-CISD
-Determinants
-Electrons
-Ezfio_files
-Hartree_Fock
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Perturbation
-Properties
-Pseudo
-Selectors_full
-SingleRefMethod
-Utils
-ZMQ
-cisd_selection
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-tags

plugins/Casino/.gitignore

@@ -1,23 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Determinants
-Electrons
-Ezfio_files
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Pseudo
-Utils
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-save_for_casino
-tags

plugins/Casino/save_for_casino.irp.f

@@ -5,7 +5,7 @@ subroutine save_casino
  integer                        :: getUnitAndOpen, iunit
  integer, allocatable           :: itmp(:)
  integer                        :: n_ao_new
- real, allocatable              :: rtmp(:)
+ double precision, allocatable              :: rtmp(:)
  PROVIDE ezfio_filename
 
  iunit = getUnitAndOpen('gwfn.data','w')

plugins/DDCI_selected/.gitignore

@@ -1,29 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Determinants
-Electrons
-Ezfio_files
-Generators_CAS
-Hartree_Fock
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Perturbation
-Properties
-Pseudo
-Selectors_full
-Utils
-ddci
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-tags

plugins/DensityMatrix/.gitignore

@@ -1,13 +0,0 @@
-#
-# Do not modify this file. Add your ignored files to the gitignore
-# (without the dot at the beginning) file.
-#
-IRPF90_temp
-IRPF90_man
-irpf90.make
-tags
-Makefile.depend
-irpf90_entities
-build.ninja
-.ninja_log
-.ninja_deps

plugins/FCIdump/.gitignore

@@ -1,24 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Determinants
-Electrons
-Ezfio_files
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Pseudo
-Utils
-ZMQ
-ezfio_interface.irp.f
-fcidump
-irpf90.make
-irpf90_entities
-tags

plugins/Full_CI/.gitignore

@@ -1,34 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Davidson
-Determinants
-Electrons
-Ezfio_files
-Generators_full
-Hartree_Fock
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Perturbation
-Properties
-Pseudo
-Selectors_full
-Utils
-ZMQ
-ezfio_interface.irp.f
-full_ci
-full_ci_no_skip
-irpf90.make
-irpf90_entities
-tags
-target_pt2
-var_pt2_ratio

plugins/Full_CI_ZMQ/.gitignore

@@ -1,5 +0,0 @@
-IRPF90_temp/
-IRPF90_man/
-irpf90.make
-irpf90_entities
-tags

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) = psi_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 = N_det
-    to_select = max(64-to_select, to_select)
+    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_selectors = max(threshold_selectors,threshold_selectors_pt2)
-    threshold_generators = max(threshold_generators,threshold_generators_pt2)
+    !threshold_generators = max(threshold_generators,threshold_generators_pt2)
-    TOUCH threshold_selectors threshold_generators
+    !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 +1,38 @@
+program pt2_stoch
+  implicit none
+  read_wf = .True.
+  SOFT_TOUCH 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, relative_error
+
+  allocate (pt2(N_states))
+  pt2 = 0.d0
+  
+  E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion
+  threshold_selectors = 1.d0
+  threshold_generators = 1d0 
+  relative_error = 1.d-3
+  call ZMQ_pt2(pt2, relative_error)
+  print *,  'Final step'
+  print *,  'N_det    = ', N_det
+  print *,  'PT2      = ', pt2
+  print *,  'E        = ', E_CI_before
+  print *,  'E+PT2    = ', E_CI_before+pt2
+  print *,  '-----'
+  call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2(1))
+end
+
+

plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f

@@ -217,7 +217,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
     actually_computed(tbc(i)) = .false.
   end do
   
-  orgTBDcomb = Nabove(1)
+  orgTBDcomb = int(Nabove(1))
   firstTBDcomb = 1
 
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
@@ -264,7 +264,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
       
       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
+      firstTBDcomb = int(Nabove(1)) - orgTBDcomb + 1
       if(Nabove(1) < 2d0) cycle
       call get_first_tooth(actually_computed, tooth)
      

plugins/Full_CI_ZMQ/run_pt2_slave.irp.f

@@ -0,0 +1,172 @@
+
+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_generators))
+  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_generators)
+  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_generators)
+  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, 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)
+
+  do i=N+1,N_det_generators
+    pt2_detail(1:N_states,i) = 0.d0
+  enddo
+end subroutine
+ 
+ 
+BEGIN_PROVIDER [ double precision, pt2_workload, (N_det_generators) ]
+  integer :: i
+  do i=1,N_det_generators
+    pt2_workload(i) = dfloat(N_det_generators - i + 1)**2
+  end do
+  pt2_workload = pt2_workload / sum(pt2_workload)
+END_PROVIDER
+            

plugins/Full_CI_ZMQ/run_selection_slave.irp.f

@@ -26,7 +26,6 @@ subroutine run_selection_slave(thread,iproc,energy)
   call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
   if(worker_id == -1) then
     print *, "WORKER -1"
-    !call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
     call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
     call end_zmq_push_socket(zmq_socket_push,thread)
     return
@@ -41,8 +40,8 @@ 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
+      integer :: i_generator, N
-      read (task,*) i_generator_start, i_generator_max, step, N
+      read(task,*) i_generator, N
       if(buf%N == 0) then
         ! Only first time 
         call create_selection_buffer(N, N*2, buf)
@@ -50,11 +49,7 @@ 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 select_connected(i_generator,energy,pt2,buf,0)
-      !call debug_det(psi_selectors(1,1,N_det_selectors), N_int)
-      do i_generator=i_generator_start,i_generator_max,step
-        call select_connected(i_generator,energy,pt2,buf)
-      enddo
     endif
 
     if(done .or. ctask == size(task_id)) then
@@ -117,7 +112,7 @@ 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
 
 
@@ -151,7 +146,7 @@ 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_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/selection_types.f90

@@ -1,9 +1,9 @@
 module selection_types
   type selection_buffer
     integer :: N, cur
-    integer(8), allocatable :: det(:,:,:)
+    integer(8)      , pointer :: det(:,:,:)
-    double precision, allocatable :: val(:)
+    double precision, pointer :: val(:)
-    double precision :: mini
+    double precision          :: mini
   endtype
 end module
 

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/Generators_CAS/.gitignore

@@ -1,23 +0,0 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
-IRPF90_temp
-IRPF90_man
-irpf90_entities
-tags
-irpf90.make
-Makefile
-Makefile.depend
-build.ninja
-.ninja_log
-.ninja_deps
-ezfio_interface.irp.f
-Ezfio_files
-Determinants
-Integrals_Monoelec
-MO_Basis
-Utils
-Pseudo
-Bitmask
-AO_Basis
-Electrons
-Nuclei
-Integrals_Bielec

plugins/Generators_full/.gitignore

@@ -1,25 +0,0 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
-IRPF90_temp
-IRPF90_man
-irpf90_entities
-tags
-irpf90.make
-Makefile
-Makefile.depend
-build.ninja
-.ninja_log
-.ninja_deps
-ezfio_interface.irp.f
-Ezfio_files
-Determinants
-Integrals_Monoelec
-MO_Basis
-Utils
-Pseudo
-Bitmask
-AO_Basis
-Electrons
-MOGuess
-Nuclei
-Hartree_Fock
-Integrals_Bielec

plugins/Generators_restart/.gitignore

@@ -1,13 +0,0 @@
-#
-# Do not modify this file. Add your ignored files to the gitignore
-# (without the dot at the beginning) file.
-#
-IRPF90_temp
-IRPF90_man
-irpf90.make
-tags
-Makefile.depend
-irpf90_entities
-build.ninja
-.ninja_log
-.ninja_deps

plugins/Hartree_Fock/.gitignore

@@ -1,25 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Electrons
-Ezfio_files
-Huckel_guess
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Pseudo
-SCF
-Utils
-ZMQ
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-tags

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/MP2/.gitignore

@@ -1,31 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Determinants
-Electrons
-Ezfio_files
-Hartree_Fock
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Perturbation
-Properties
-Pseudo
-Selectors_full
-SingleRefMethod
-Utils
-ZMQ
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-mp2
-mp2_wf
-tags

plugins/MRCC_Utils/.gitignore

@@ -1,33 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Davidson
-Determinants
-Electrons
-Ezfio_files
-Generators_full
-Hartree_Fock
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Perturbation
-Properties
-Pseudo
-Psiref_CAS
-Psiref_Utils
-Selectors_full
-Utils
-ZMQ
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-mrcc_dummy
-tags

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/amplitudes.irp.f

@@ -23,33 +23,39 @@
  allocate(pathTo(N_det_non_ref))
 
  pathTo(:) = 0
- is_active_exc(:) = .false.
+ is_active_exc(:) = .True. 
  n_exc_active = 0
 
- do hh = 1, hh_shortcut(0)
+! do hh = 1, hh_shortcut(0)
-   do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
+!   do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
-     do II = 1, N_det_ref
+!     do II = 1, N_det_ref
+!
+!       call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
+!       if(.not. ok) cycle
+!
+!       call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
+!       if(.not. ok) cycle
+!
+!       ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
+!       if(ind == -1) cycle
+!
+!       logical, external :: is_a_two_holes_two_particles
+!       if (is_a_two_holes_two_particles(myDet)) then
+!         is_active_exc(pp) = .False.
+!       endif
 
-       call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
+!       ind = psi_non_ref_sorted_idx(ind)
-       if(.not. ok) cycle
+!       if(pathTo(ind) == 0) then
+!         pathTo(ind) = pp
+!       else
+!         is_active_exc(pp) = .true.
+!         is_active_exc(pathTo(ind)) = .true.
+!       end if
 
-       call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
+!     end do
-       if(.not. ok) cycle
+!   end do
+! end do
 
-       ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
-       if(ind == -1) cycle
-
-       ind = psi_non_ref_sorted_idx(ind)
-       if(pathTo(ind) == 0) then
-         pathTo(ind) = pp
-       else
-         is_active_exc(pp) = .true.
-         is_active_exc(pathTo(ind)) = .true.
-       end if
-     end do
-   end do
- end do
-!is_active_exc=.true.
  do hh = 1, hh_shortcut(0)
   do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
     if(is_active_exc(pp)) then
@@ -66,6 +72,32 @@
 
 END_PROVIDER
 
+BEGIN_PROVIDER [ logical, has_a_unique_parent, (N_det_non_ref) ]
+ implicit none
+ BEGIN_DOC
+ ! True if the determinant in the non-reference has a unique parent
+ END_DOC
+ integer :: i,j,n
+ integer :: degree
+ do j=1,N_det_non_ref
+  has_a_unique_parent(j) = .True. 
+  n=0
+  do i=1,N_det_ref
+   call get_excitation_degree(psi_ref(1,1,i), psi_non_ref(1,1,j), degree, N_int)
+   if (degree < 2) then
+     n = n+1
+     if (n > 1) then
+       has_a_unique_parent(j) = .False.
+       exit
+     endif
+   endif
+  enddo
+ enddo
+
+END_PROVIDER
+
+
+
 BEGIN_PROVIDER [ integer, n_exc_active_sze ]
  implicit none
  BEGIN_DOC
@@ -89,14 +121,13 @@ END_PROVIDER
  double precision               :: phase
  logical                        :: ok
  integer, external              :: searchDet
-
+ 
- PROVIDE psi_non_ref_sorted_idx psi_ref_coef 
 
  !$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int,&
      !$OMP   active_excitation_to_determinants_val, active_excitation_to_determinants_idx)&
      !$OMP shared(hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, &
      !$OMP   psi_non_ref_sorted_idx, psi_ref, N_det_ref, N_states)&
-     !$OMP shared(is_active_exc, active_hh_idx, active_pp_idx, n_exc_active)&
+     !$OMP shared(active_hh_idx, active_pp_idx, n_exc_active)&
      !$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s)
  allocate(lref(N_det_non_ref))
  !$OMP DO schedule(dynamic)
@@ -127,7 +158,6 @@ END_PROVIDER
        wk += 1
        do s=1,N_states
         active_excitation_to_determinants_val(s,wk, ppp) = psi_ref_coef(lref(i), s)
-
        enddo
        active_excitation_to_determinants_idx(wk, ppp) = i
      else if(lref(i) < 0) then
@@ -160,7 +190,7 @@ END_PROVIDER
  double precision, allocatable  :: t(:), A_val_mwen(:,:), As2_val_mwen(:,:)
  integer, allocatable           :: A_ind_mwen(:)
  double precision               :: sij
- PROVIDE psi_non_ref active_excitation_to_determinants_val
+ PROVIDE psi_non_ref 
 
  mrcc_AtA_ind(:) = 0
  mrcc_AtA_val(:,:) = 0.d0
@@ -168,6 +198,7 @@ END_PROVIDER
  mrcc_N_col(:) = 0
  AtA_size = 0
 
+
   !$OMP PARALLEL default(none) shared(k, active_excitation_to_determinants_idx,&
       !$OMP   active_excitation_to_determinants_val, hh_nex)         &
       !$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen,&

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)
+  !$OMP DO 
-  do i=1,sze
+  do i=2,sze
     H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) 
   enddo
   !$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
@@ -559,25 +530,26 @@ subroutine davidson_diag_mrcc_hs2(dets_in,u_in,dim_in,energies,sze,N_st,N_st_dia
   ASSERT (sze > 0)
   ASSERT (Nint > 0)
   ASSERT (Nint == N_int)
-  PROVIDE mo_bielec_integrals_in_map
+  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)
-  !$OMP DO SCHEDULE(guided)
+  !$OMP DO 
-  do i=1,sze
+  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) ]
@@ -291,11 +351,11 @@ logical function is_generable(det1, det2, Nint)
   integer, intent(in) :: Nint
   integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2)
   integer :: degree, f, exc(0:2, 2, 2), t
-  integer*2 :: h1, h2, p1, p2, s1, s2
+  integer :: h1, h2, p1, p2, s1, s2
   integer, external :: searchExc
   logical, external :: excEq
   double precision :: phase
-  integer*2 :: tmp_array(4)
+  integer :: tmp_array(4)
   
   is_generable = .false.
   call get_excitation(det1, det2, exc, degree, phase, Nint)
@@ -306,7 +366,7 @@ logical function is_generable(det1, det2, Nint)
   end if
   if(degree > 2) stop "?22??"
   
-  call decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2)
+  call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
   
   if(degree == 1) then
     h2 = h1
@@ -394,7 +454,7 @@ integer function searchExc(excs, exc, n)
   use bitmasks
   
   integer, intent(in) :: n
-  integer*2,intent(in) :: excs(4,n), exc(4)
+  integer,intent(in) :: excs(4,n), exc(4)
   integer :: l, h, c
   integer, external :: excCmp
   logical, external :: excEq
@@ -459,8 +519,8 @@ subroutine sort_exc(key, N_key)
   
 
   integer, intent(in)                   :: N_key
-  integer*2,intent(inout)       :: key(4,N_key)
+  integer,intent(inout)       :: key(4,N_key)
-  integer*2                     :: tmp(4)
+  integer                     :: tmp(4)
   integer                               :: i,ni
   
   
@@ -482,7 +542,7 @@ end subroutine
 
 logical function exc_inf(exc1, exc2)
   implicit none
-  integer*2,intent(in) :: exc1(4), exc2(4)
+  integer,intent(in) :: exc1(4), exc2(4)
   integer :: i
   exc_inf = .false.
   do i=1,4
@@ -504,9 +564,9 @@ subroutine tamise_exc(key, no, n, N_key)
 ! Uncodumented : TODO
   END_DOC
   integer,intent(in)            :: no, n, N_key
-  integer*2,intent(inout)       :: key(4, N_key)
+  integer,intent(inout)       :: key(4, N_key)
   integer                       :: k,j
-  integer*2                     :: tmp(4)
+  integer                     :: tmp(4)
   logical                       :: exc_inf
   integer                       :: ni
   
@@ -535,8 +595,9 @@ end subroutine
 
 subroutine dec_exc(exc, h1, h2, p1, p2)
   implicit none
-  integer :: exc(0:2,2,2), s1, s2, degree
+  integer, intent(in)            :: exc(0:2,2,2)
-  integer*2, intent(out) :: h1, h2, p1, p2
+  integer, intent(out)           :: h1, h2, p1, p2
+  integer                        :: degree, s1, s2
   
   degree = exc(0,1,1) + exc(0,1,2)
   
@@ -547,7 +608,7 @@ subroutine dec_exc(exc, h1, h2, p1, p2)
     
   if(degree == 0) return
   
-  call decode_exc_int2(exc, degree, h1, p1, h2, p2, s1, s2)
+  call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2)
   
   h1 += mo_tot_num * (s1-1)
   p1 += mo_tot_num * (s1-1)
@@ -579,7 +640,7 @@ end subroutine
 &BEGIN_PROVIDER [ integer, N_ex_exists ]
   implicit none
   integer :: exc(0:2, 2, 2), degree, n, on, s, l, i
-  integer*2 :: h1, h2, p1, p2
+  integer :: h1, h2, p1, p2
   double precision :: phase
   logical,allocatable :: hh(:,:) , pp(:,:)
   
@@ -632,12 +693,12 @@ END_PROVIDER
   double precision               :: phase
   
   
-  double precision, allocatable :: rho_mrcc_init(:)
+  double precision, allocatable :: rho_mrcc_inact(:)
   integer                        :: a_coll, at_roww
   
   print *, "TI", hh_nex, N_det_non_ref
 
-  allocate(rho_mrcc_init(N_det_non_ref))
+  allocate(rho_mrcc_inact(N_det_non_ref))
   allocate(x_new(hh_nex))
   allocate(x(hh_nex), AtB(hh_nex))
 
@@ -649,7 +710,7 @@ END_PROVIDER
         !$OMP private(at_row, a_col, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
         !$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtB, mrcc_AtA_val, mrcc_AtA_ind, s, n_exc_active, active_pp_idx)
     
-    !$OMP DO schedule(dynamic, 100)
+    !$OMP DO schedule(static, 100)
     do at_roww = 1, n_exc_active ! hh_nex
       at_row = active_pp_idx(at_roww)
       do i=1,active_excitation_to_determinants_idx(0,at_roww)
@@ -668,7 +729,7 @@ END_PROVIDER
       X(a_col) = AtB(a_col)
     end do
     
-    rho_mrcc_init = 0d0
+    rho_mrcc_inact(:) = 0d0
     
     allocate(lref(N_det_ref))
     do hh = 1, hh_shortcut(0)
@@ -692,29 +753,23 @@ END_PROVIDER
         X(pp) =  AtB(pp) 
         do II=1,N_det_ref
           if(lref(II) > 0) then
-            rho_mrcc_init(lref(II)) = psi_ref_coef(II,s) * X(pp)
+            rho_mrcc_inact(lref(II)) = psi_ref_coef(II,s) * X(pp)
           else if(lref(II) < 0) then
-            rho_mrcc_init(-lref(II)) = -psi_ref_coef(II,s) * X(pp)
+            rho_mrcc_inact(-lref(II)) = -psi_ref_coef(II,s) * X(pp)
           end if
         end do
       end do
     end do
     deallocate(lref)
 
-    do i=1,N_det_non_ref
-      rho_mrcc(i,s) = rho_mrcc_init(i) 
-    enddo
-
     x_new = x
     
     double precision               :: factor, resold
     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
@@ -725,102 +780,108 @@ 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 ) then
+        exit
+      endif
+      if ( (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
 
-  do s=1,N_states
+    do i=1,N_det_non_ref
+      rho_mrcc(i,s) = 0.d0
+    enddo
 
     do a_coll=1,n_exc_active
       a_col = active_pp_idx(a_coll)
       do j=1,N_det_non_ref
         i = active_excitation_to_determinants_idx(j,a_coll)
         if (i==0) exit
+        if (rho_mrcc_inact(i) /= 0.d0) then
+          call debug_det(psi_non_ref(1,1,i),N_int)
+          stop
+        endif
         rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * dIj_unique(a_col,s)
       enddo
     end do
 
-    norm = 0.d0
+    double precision :: norm2_ref, norm2_inact, a, b, c, Delta
-    do i=1,N_det_non_ref
+    ! Psi = Psi_ref + Psi_inactive + f*Psi_active
-      norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
+    ! Find f to normalize Psi
-    enddo
+
-    ! Norm now contains the norm of A.X
+    norm2_ref = 0.d0
-    
     do i=1,N_det_ref
-      norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
+      norm2_ref = norm2_ref + psi_ref_coef(i,s)*psi_ref_coef(i,s)
     enddo
-    ! Norm now contains the norm of Psi + A.X
+
-    
+    a = 0.d0
+    do i=1,N_det_non_ref
+      a = a + rho_mrcc(i,s)*rho_mrcc(i,s)
+    enddo
+
+    norm = a + norm2_ref
     print *, "norm : ", sqrt(norm)
-   enddo
+
+    norm = sqrt((1.d0-norm2_ref)/a)
+
+    ! Renormalize Psi+A.X
+    do i=1,N_det_non_ref
+      rho_mrcc(i,s) = rho_mrcc(i,s) * norm 
+    enddo
+
+!norm = norm2_ref
+!do i=1,N_det_non_ref
+!  norm = norm + rho_mrcc(i,s)**2
+!enddo
+!print *,  'check', norm
+!stop
+
      
         
-   do s=1,N_states
      norm = 0.d0
-     double precision               :: f
+     double precision               :: f, g, gmax
+     gmax = 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)
+        g = 2.d0+100.d0*exp(-20.d0*dabs(psi_non_ref_coef(i,s)/gmax))
-        f = max(f,-2.d0)
+        f = min(f, g)
+        f = max(f,-g)
+
       endif
 
-       norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
+       norm = norm + (rho_mrcc(i,s)*f)**2
        rho_mrcc(i,s) = f
      enddo
-     ! norm now contains the norm of |T.Psi_0>
+     ! rho_mrcc now contains the mu_i factors
-     ! rho_mrcc now contains the f factors
 
-     f = 1.d0/norm
-     ! f now contains 1/ <T.Psi_0|T.Psi_0>
-
-     norm = 1.d0
-     do i=1,N_det_ref
-       norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
-     enddo
-     ! norm now contains <Psi_SD|Psi_SD>
-     f = dsqrt(f*norm)
-     ! f normalises T.Psi_0 such that (1+T)|Psi> is normalized
-
-     norm = norm*f
      print *,  'norm of |T Psi_0> = ', dsqrt(norm)
-     if (dsqrt(norm) > 1.d0) then
+     if (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
-     ! rho_mrcc now contains the product of the scaling factors and the
-     ! normalization constant
-    
   end do
 
 END_PROVIDER
@@ -845,6 +906,53 @@ 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
@@ -872,11 +980,11 @@ double precision function get_dij(det1, det2, s, Nint)
   integer, intent(in) :: s, Nint
   integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2)
   integer :: degree, f, exc(0:2, 2, 2), t
-  integer*2 :: h1, h2, p1, p2, s1, s2
+  integer :: h1, h2, p1, p2, s1, s2
   integer, external :: searchExc
   logical, external :: excEq
   double precision :: phase
-  integer*2 :: tmp_array(4)
+  integer :: tmp_array(4)
   
   get_dij = 0d0
   call get_excitation(det1, det2, exc, degree, phase, Nint)
@@ -885,7 +993,7 @@ double precision function get_dij(det1, det2, s, Nint)
     stop "get_dij"
   end if
   
-  call decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2)
+  call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
   
   if(degree == 1) then
     h2 = h1
@@ -918,8 +1026,8 @@ double precision function get_dij(det1, det2, s, Nint)
 end function
 
 
- BEGIN_PROVIDER [ integer*2, hh_exists, (4, N_hh_exists) ]
+ BEGIN_PROVIDER [ integer, hh_exists, (4, N_hh_exists) ]
-&BEGIN_PROVIDER [ integer*2, pp_exists, (4, N_pp_exists) ]
+&BEGIN_PROVIDER [ integer, pp_exists, (4, N_pp_exists) ]
 &BEGIN_PROVIDER [ integer, hh_shortcut, (0:N_hh_exists + 1) ]
 &BEGIN_PROVIDER [ integer, hh_nex ]
   implicit none
@@ -934,9 +1042,9 @@ end function
   ! hh_nex : Total number of excitation operators
   !
   END_DOC
-  integer*2,allocatable :: num(:,:)
+  integer,allocatable :: num(:,:)
   integer :: exc(0:2, 2, 2), degree, n, on, s, l, i
-  integer*2 :: h1, h2, p1, p2
+  integer :: h1, h2, p1, p2
   double precision :: phase
   logical, external :: excEq
   
@@ -962,24 +1070,40 @@ end function
   
   hh_shortcut(0) = 1
   hh_shortcut(1) = 1
-  hh_exists(:,1) = (/1_2, num(1,1), 1_2, num(2,1)/)
+  hh_exists(:,1) = (/1, num(1,1), 1, num(2,1)/)
-  pp_exists(:,1) = (/1_2, num(3,1), 1_2, num(4,1)/)
+  pp_exists(:,1) = (/1, num(3,1), 1, num(4,1)/)
   s = 1
   do i=2,n
     if(.not. excEq(num(1,i), num(1,s))) then
       s += 1
       num(:, s) = num(:, i)
-      pp_exists(:,s) = (/1_2, num(3,s), 1_2, num(4,s)/)
+      pp_exists(:,s) = (/1, num(3,s), 1, num(4,s)/)
       if(hh_exists(2, hh_shortcut(0)) /= num(1,s) .or. &
             hh_exists(4, hh_shortcut(0)) /= num(2,s)) then
         hh_shortcut(0) += 1
         hh_shortcut(hh_shortcut(0)) = s
-        hh_exists(:,hh_shortcut(0)) = (/1_2, num(1,s), 1_2, num(2,s)/)
+        hh_exists(:,hh_shortcut(0)) = (/1, num(1,s), 1, num(2,s)/)
       end if
     end if
   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
@@ -990,6 +1114,7 @@ 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
@@ -1005,7 +1130,7 @@ END_PROVIDER
 
 logical function excEq(exc1, exc2)
   implicit none
-  integer*2, intent(in) :: exc1(4), exc2(4)
+  integer, intent(in) :: exc1(4), exc2(4)
   integer :: i
   excEq = .false.
   do i=1, 4
@@ -1017,7 +1142,7 @@ end function
 
 integer function excCmp(exc1, exc2)
   implicit none
-  integer*2, intent(in) :: exc1(4), exc2(4)
+  integer, intent(in) :: exc1(4), exc2(4)
   integer :: i
   excCmp = 0
   do i=1, 4
@@ -1036,8 +1161,8 @@ subroutine apply_hole_local(det, exc, res, ok, Nint)
   use bitmasks
   implicit none
   integer, intent(in) :: Nint
-  integer*2, intent(in) :: exc(4)
+  integer, intent(in) :: exc(4)
-  integer*2 :: s1, s2, h1, h2
+  integer :: s1, s2, h1, h2
   integer(bit_kind),intent(in) :: det(Nint, 2)
   integer(bit_kind),intent(out) :: res(Nint, 2)
   logical, intent(out) :: ok
@@ -1073,8 +1198,8 @@ subroutine apply_particle_local(det, exc, res, ok, Nint)
   use bitmasks
   implicit none
   integer, intent(in) :: Nint
-  integer*2, intent(in) :: exc(4)
+  integer, intent(in) :: exc(4)
-  integer*2 :: s1, s2, p1, p2
+  integer :: s1, s2, p1, p2
   integer(bit_kind),intent(in) :: det(Nint, 2)
   integer(bit_kind),intent(out) :: res(Nint, 2)
   logical, intent(out) :: ok

plugins/MRPT_Utils/energies_cas.irp.f

@@ -898,7 +898,7 @@ END_PROVIDER
       enddo
       print*, '***'
       do i = 1, N_det+1
-       write(*,'(100(F16.10,X))')H_matrix(i,:)
+       write(*,'(100(F16.10,1X))')H_matrix(i,:)
       enddo
       call lapack_diag(eigenvalues,eigenvectors,H_matrix,size(H_matrix,1),N_det+1)
       corr_e_from_1h1p(state_target) += eigenvalues(1) - energy_cas_dyall(state_target)   
@@ -919,15 +919,15 @@ END_PROVIDER
        norm += psi_in_out_coef(i,state_target) * psi_in_out_coef(i,state_target)
       enddo
       print*, 'Coef '
-      write(*,'(100(X,F16.10))')psi_coef(1:N_det,state_target)
+      write(*,'(100(1X,F16.10))')psi_coef(1:N_det,state_target)
-      write(*,'(100(X,F16.10))')psi_in_out_coef(:,state_target)
+      write(*,'(100(1X,F16.10))')psi_in_out_coef(:,state_target)
       double precision :: coef_tmp(N_det)
       do i = 1, N_det
        coef_tmp(i) = psi_coef(i,1) * interact_psi0(i) / delta_e_alpha_beta(i,ispin)
       enddo
-      write(*,'(100(X,F16.10))')coef_tmp(:)
+      write(*,'(100(1X,F16.10))')coef_tmp(:)
       print*, 'naked interactions'
-      write(*,'(100(X,F16.10))')interact_psi0(:)
+      write(*,'(100(1X,F16.10))')interact_psi0(:)
       print*, ''
       
       print*, 'norm ',norm
@@ -953,10 +953,10 @@ END_PROVIDER
       enddo
     enddo
       print*, '***'
-      write(*,'(100(X,F16.10))')
+      write(*,'(100(1X,F16.10))')
-      write(*,'(100(X,F16.10))')delta_e_alpha_beta(:,2)
+      write(*,'(100(1X,F16.10))')delta_e_alpha_beta(:,2)
- !    write(*,'(100(X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,1,:)
+ !    write(*,'(100(1X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,1,:)
- !    write(*,'(100(X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,2,:)
+ !    write(*,'(100(1X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,2,:)
     print*, '---------------------------------------------------------------------------'
    enddo
   enddo
@@ -1089,11 +1089,11 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from
        print*, 'e corr perturb EN',accu(state_target)
        print*, ''
        print*, 'coef diagonalized'
-       write(*,'(100(F16.10,X))')psi_in_out_coef(:,state_target)
+       write(*,'(100(F16.10,1X))')psi_in_out_coef(:,state_target)
        print*, 'coef_perturb'
-       write(*,'(100(F16.10,X))')coef_perturb(:)
+       write(*,'(100(F16.10,1X))')coef_perturb(:)
        print*, 'coef_perturb EN'
-       write(*,'(100(F16.10,X))')coef_perturb_bis(:)
+       write(*,'(100(F16.10,1X))')coef_perturb_bis(:)
       endif
       integer :: k
       do k = 1, N_det

plugins/MRPT_Utils/excitations_cas.irp.f

@@ -22,7 +22,7 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, &
 
   integer :: elec_num_tab_local(2)
   integer :: i,j,accu_elec,k
-  integer :: det_tmp(N_int), det_tmp_bis(N_int)
+  integer(bit_kind) :: det_tmp(N_int), det_tmp_bis(N_int)
   double precision :: phase
   double precision :: norm_factor
 

plugins/MRPT_Utils/new_way_second_order_coef.irp.f

@@ -210,7 +210,7 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p)
 
                  ! < det_tmp     | H | det_tmp_bis >  = F_{aorb,borb}
                  hab = (fock_operator_local(aorb,borb,kspin) ) * phase  
-            if(isnan(hab))then
+            if(hab /= hab)then ! check NaN
              print*, '1'
              stop
             endif
@@ -255,7 +255,7 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p)
                  call get_mono_excitation(det_tmp,det_tmp_bis,exc,phase,N_int)
 !                ! < det_tmp | H | det_tmp_bis >  = F_{aorb,borb}
                  hab = fock_operator_local(aorb,borb,kspin) * phase  
-            if(isnan(hab))then
+            if(hab /= hab)then ! check NaN
              print*, '2'
              stop
             endif

plugins/Molden/.gitignore

@@ -1,18 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Electrons
-Ezfio_files
-IRPF90_man
-IRPF90_temp
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Utils
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-print_mo
-tags

plugins/Perturbation/.gitignore

@@ -1,26 +0,0 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
-IRPF90_temp
-IRPF90_man
-irpf90_entities
-tags
-irpf90.make
-Makefile
-Makefile.depend
-build.ninja
-.ninja_log
-.ninja_deps
-ezfio_interface.irp.f
-Ezfio_files
-Determinants
-Integrals_Monoelec
-MO_Basis
-Utils
-Pseudo
-Properties
-Bitmask
-AO_Basis
-Electrons
-MOGuess
-Nuclei
-Hartree_Fock
-Integrals_Bielec

plugins/Properties/.gitignore

@@ -1,25 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Determinants
-Electrons
-Ezfio_files
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Pseudo
-Utils
-ZMQ
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-print_hcc
-print_mulliken
-tags

plugins/Properties/delta_rho.irp.f

@@ -6,7 +6,7 @@
  z_min = 0.d0
  z_max = 10.d0
  delta_z = 0.005d0
- N_z_pts = (z_max - z_min)/delta_z
+ N_z_pts = int( (z_max - z_min)/delta_z )
  print*,'N_z_pts = ',N_z_pts
 
 END_PROVIDER

plugins/Properties/hyperfine_constants.irp.f

@@ -151,7 +151,7 @@ subroutine print_hcc
  integer :: i,j
  print*,'Z               AU           GAUSS              MHZ             cm^-1'
  do i = 1, nucl_num
-  write(*,'(I2,X,F4.1,X,4(F16.6,X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i)
+  write(*,'(I2,1X,F4.1,1X,4(F16.6,1X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i)
  enddo
 
 end

plugins/Properties/mulliken.irp.f

@@ -126,7 +126,7 @@ subroutine print_mulliken_sd
  accu = 0.d0
  do i = 1, ao_num
   accu += spin_gross_orbital_product(i)
-  write(*,'(X,I3,X,A4,X,I2,X,A4,X,F10.7)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),trim(l_to_charater(ao_l(i))),spin_gross_orbital_product(i)
+  write(*,'(1X,I3,1X,A4,1X,I2,1X,A4,1X,F10.7)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),trim(l_to_charater(ao_l(i))),spin_gross_orbital_product(i)
  enddo
  print*,'sum = ',accu
  accu = 0.d0
@@ -142,7 +142,7 @@ subroutine print_mulliken_sd
   accu = 0.d0
   do i = 0,  ao_l_max
    accu += spin_population_angular_momentum_per_atom(i,j)
-   write(*,'(XX,I3,XX,A4,X,A4,X,F10.7)')j,trim(element_name(int(nucl_charge(j)))),trim(l_to_charater(i)),spin_population_angular_momentum_per_atom(i,j)
+   write(*,'(1X,I3,1X,A4,1X,A4,1X,F10.7)')j,trim(element_name(int(nucl_charge(j)))),trim(l_to_charater(i)),spin_population_angular_momentum_per_atom(i,j)
    print*,'sum = ',accu
   enddo
  enddo

plugins/Psiref_CAS/.gitignore

@@ -1,26 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Davidson
-Determinants
-Electrons
-Ezfio_files
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Pseudo
-Psiref_Utils
-Utils
-ZMQ
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-overwrite_with_cas
-tags

plugins/Psiref_CAS/psi_ref.irp.f

@@ -67,3 +67,37 @@ END_PROVIDER
 
 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/.gitignore

@@ -1,29 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Determinants
-Electrons
-Ezfio_files
-Generators_full
-Hartree_Fock
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MOGuess
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Perturbation
-Properties
-Pseudo
-Selectors_full
-Utils
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-mrcc_general
-tags

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'
+   print *,  'Warning : All determinants are in the reference'
-   stop -1
  endif
 END_PROVIDER
 

plugins/QmcChem/.gitignore

@@ -1,25 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Bitmask
-Determinants
-Electrons
-Ezfio_files
-IRPF90_man
-IRPF90_temp
-Integrals_Bielec
-Integrals_Monoelec
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Pseudo
-Utils
-ZMQ
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-save_for_qmcchem
-tags
-target_pt2_qmc

plugins/Selectors_full/.gitignore

@@ -1,25 +0,0 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
-IRPF90_temp
-IRPF90_man
-irpf90_entities
-tags
-irpf90.make
-Makefile
-Makefile.depend
-build.ninja
-.ninja_log
-.ninja_deps
-ezfio_interface.irp.f
-Ezfio_files
-Determinants
-Integrals_Monoelec
-MO_Basis
-Utils
-Pseudo
-Bitmask
-AO_Basis
-Electrons
-MOGuess
-Nuclei
-Hartree_Fock
-Integrals_Bielec

plugins/Selectors_no_sorted/.gitignore

@@ -1,13 +0,0 @@
-#
-# Do not modify this file. Add your ignored files to the gitignore
-# (without the dot at the beginning) file.
-#
-IRPF90_temp
-IRPF90_man
-irpf90.make
-tags
-Makefile.depend
-irpf90_entities
-build.ninja
-.ninja_log
-.ninja_deps

plugins/SingleRefMethod/.gitignore

@@ -1,19 +0,0 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
-IRPF90_temp
-IRPF90_man
-irpf90_entities
-tags
-irpf90.make
-Makefile
-Makefile.depend
-build.ninja
-.ninja_log
-.ninja_deps
-ezfio_interface.irp.f
-Ezfio_files
-MO_Basis
-Utils
-Bitmask
-AO_Basis
-Electrons
-Nuclei

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,istate)
+    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) > 1.97d0) 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) < 0.03d0) 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/loc_cele/.gitignore

@@ -1,18 +0,0 @@
-# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-.ninja_deps
-.ninja_log
-AO_Basis
-Electrons
-Ezfio_files
-IRPF90_man
-IRPF90_temp
-MO_Basis
-Makefile
-Makefile.depend
-Nuclei
-Utils
-ezfio_interface.irp.f
-irpf90.make
-irpf90_entities
-loc_cele
-tags

plugins/mrcepa0/.gitignore

@@ -1,5 +0,0 @@
-IRPF90_temp/
-IRPF90_man/
-irpf90.make
-irpf90_entities
-tags

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: false
+
 [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
@@ -23,7 +24,7 @@ use bitmasks
   !$OMP PARALLEL DO default(none)  schedule(dynamic) &
   !$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
   !$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc, delta_ii_s2_mrcc, delta_ij_s2_mrcc) &
-  !$OMP private(h, n, mask, omask, buf, ok, iproc)
+  !$OMP private(h, n, mask, omask, buf, ok, iproc) 
   do gen= 1, N_det_generators
     allocate(buf(N_int, 2, N_det_non_ref))
     iproc = omp_get_thread_num() + 1
@@ -37,7 +38,7 @@ use bitmasks
       do p=hh_shortcut(h), hh_shortcut(h+1)-1
         call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
         if(ok) n = n + 1
-        if(n > N_det_non_ref) stop "MRCC..."
+        if(n > N_det_non_ref) stop "Buffer too small in MRCC..."
       end do
       n = n - 1
 
@@ -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)
+      call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree1,Nint)
-      if (degree > 4) then
+      if (degree1 > 4) then
         cycle
       endif
       
@@ -209,77 +219,57 @@ 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
           cycle
         endif
-        
+
         ! <I| /k\ |alpha>
-        ! <I|H|k>
-        !hIk = hij_mrcc(idx_alpha(k_sd),i_I)
-        !         call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk)
-        
-        do i_state=1,N_states
-          dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state)
-          !dIk(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(k_sd)), N_int) !!hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
-          !dIk(i_state) = psi_non_ref_coef(idx_alpha(k_sd), i_state) / psi_ref_coef(i_I, i_state)
-        enddo
-        
         
         ! |l> = Exc(k -> alpha) |I>
-        call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
+        call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree2,phase,Nint)
-        call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
+        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 (ok) then
-          if (degree == 0) 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)
-!             loop = .True.
+            if (degree == 0) then
-!             do i_state=1,N_states
-!               if (lambda_mrcc(i_state,idx_alpha(l_sd)) /= 0.d0) then
-!                 loop = .False.
-!                 exit
-!               endif
-!             enddo
-            loop = .false.
-            if (.not.loop) then
               call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
-              hIl = hij_mrcc(idx_alpha(l_sd),i_I)
-!                             call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
               do i_state=1,N_states
                 dka(i_state) = dij(i_I, idx_alpha(l_sd), i_state) * phase * phase2
-                !dka(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(l_sd)), N_int) * phase * phase2 !hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
-                !dka(i_state) = psi_non_ref_coef(idx_alpha(l_sd), i_state) / psi_ref_coef(i_I, i_state) * phase * phase2 
               enddo
+              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)
@@ -691,7 +684,7 @@ subroutine getHP(a,h,p,Nint)
   end do lh
   h = deg
   !isInCassd = .true.
-end subroutine
+end function
 
 
  BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ]
@@ -716,9 +709,6 @@ end subroutine
   integer :: II, blok
   integer*8, save :: notf = 0
 
-
-  PROVIDE psi_ref_coef psi_non_ref_coef
- 
   call wall_time(wall)
   allocate(idx_sorted_bit(N_det), sortRef(N_int,2,N_det_ref))
   
@@ -842,7 +832,8 @@ END_PROVIDER
     delta_sub_ij(:,:,:) = 0d0
     delta_sub_ii(:,:) = 0d0
     
-    provide mo_bielec_integrals_in_map N_det_non_ref psi_ref_coef psi_non_ref_coef 
+    provide mo_bielec_integrals_in_map
+    
     
     !$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii)       &
     !$OMP private(i, J, k, degree, degree2, l, deg, ni)       &

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 
+ ! Activate is zmq_socket_push is a REQ 
-!   integer :: idummy 
+   integer :: idummy 
-!   rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) 
+   rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) 
-!   if (rc /= 4) then 
+   if (rc /= 4) then 
-!     print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' 
+     print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' 
-!     stop 'error' 
+     stop 'error' 
-!   endif 
+   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 
+ ! Activate is zmq_socket_pull is a REP 
-!   integer :: idummy 
+   integer :: idummy 
-!   rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0) 
+   rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0) 
-!   if (rc /= 4) then 
+   if (rc /= 4) then 
-!     print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)' 
+     print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)' 
-!     stop 'error' 
+     stop 'error' 
-!   endif 
+   endif 
 end
 
 

plugins/mrcepa0/mrcc.irp.f

@@ -5,7 +5,7 @@ program mrsc2sub
   
   !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
   mrmode = 3
-  
+
   read_wf = .True.
   SOFT_TOUCH read_wf
   call set_generators_bitmasks_as_holes_and_particles

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
+}

scripts/ezfio_interface/qp_edit_template

@@ -1,6 +1,10 @@
-open Qputils;;
+(*
-open Qptypes;;
+  vim::syntax=ocaml
-open Core.Std;;
+ *)
+
+open Qputils
+open Qptypes
+open Core.Std
 
 (** Interactive editing of the input.
 
@@ -18,7 +22,7 @@ type keyword =
 | Mo_basis
 | Nuclei
 {keywords}
-;;
+
 
 
 let keyword_to_string = function
@@ -28,7 +32,7 @@ let keyword_to_string = function
 | Mo_basis              -> "MO basis"
 | Nuclei                -> "Molecule"
 {keywords_to_string}
-;;
+
 
 
 
@@ -42,7 +46,7 @@ let file_header filename =
 Editing file `%s`
 
 " filename
-;;
+
   
 
 (** Creates the header of a section *)
@@ -50,7 +54,7 @@ let make_header kw =
   let s = keyword_to_string kw in
   let l = String.length s in
   "\n\n"^s^"\n"^(String.init l ~f:(fun _ -> '='))^"\n\n"
-;;
+
 
 
 (** Returns the rst string of section [s] *)
@@ -82,7 +86,7 @@ let get s =
     | Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
   in 
   rst
-;;
+
 
 
 (** Applies the changes from the string [str] corresponding to section [s] *)
@@ -121,7 +125,7 @@ let set str s =
         | Ao_basis         -> () (* TODO *)
         | Mo_basis         -> () (* TODO *)
     end
-;;
+
 
 
 (** Creates the temporary file for interactive editing *)
@@ -135,11 +139,19 @@ let create_temp_file ezfio_filename fields =
       )
   end
   ; temp_filename
-;;
 
 
+                                                 
 
-let run check_only ezfio_filename =
+
+let run check_only ?ndet ?state ezfio_filename =
+
+  (* Set check_only if the arguments are not empty *)
+  let check_only =
+    match ndet, state with
+    | None, None -> check_only
+    | _ -> true
+  in
 
   (* Open EZFIO *)
   if (not (Sys.file_exists_exn ezfio_filename)) then
@@ -147,6 +159,19 @@ let run check_only ezfio_filename =
 
   Ezfio.set_file ezfio_filename;
 
+  begin
+    match ndet with
+    | None -> ()
+    | Some n -> Input.Determinants_by_hand.update_ndet (Det_number.of_int n)
+  end;
+
+  begin
+    match state with
+    | None -> ()
+    | Some n -> Input.Determinants_by_hand.extract_state (States_number.of_int n)
+  end;
+
+
   (*
   let output = (file_header ezfio_filename) :: (
     List.map ~f:get [
@@ -196,7 +221,7 @@ let run check_only ezfio_filename =
 
   (* Remove temp_file *)
   Sys.remove temp_filename
-;;
+
 
 
 (** Create a backup file in case of an exception *)
@@ -207,7 +232,7 @@ let create_backup ezfio_filename =
   "
     ezfio_filename ezfio_filename ezfio_filename
   |> Sys.command_exn
-;;
+
 
 
 (** Restore the backup file when an exception occuprs *)
@@ -215,7 +240,7 @@ let restore_backup ezfio_filename =
   Printf.sprintf "tar -zxf %s/backup.tgz"
     ezfio_filename 
   |> Sys.command_exn
-;;
+
 
 
 let spec =
@@ -223,12 +248,12 @@ let spec =
   empty 
   +> flag "-c" no_arg
      ~doc:"Checks the input data"
-(*
+  +> flag "ndet" (optional int)
-  +> flag "o" (optional string)
+     ~doc:"int Truncate the wavefunction to the target number of determinants"
-     ~doc:"Prints output data"
+  +> flag "state" (optional int)
-*)
+     ~doc:"int Pick the state as a new wavefunction."
   +> anon ("ezfio_file" %: string)
-;;
+
 
 let command = 
     Command.basic 
@@ -245,9 +270,9 @@ Edit input data
        with
        | _ msg -> print_string ("\n\nError\n\n"^msg^"\n\n")
     *)
-    (fun c ezfio_file () ->
+    (fun c ndet state ezfio_file () ->
        try
-          run c ezfio_file ;
+          run c ?ndet ?state ezfio_file ;
           (* create_backup ezfio_file; *)
        with
        | Failure exc 
@@ -268,12 +293,12 @@ Edit input data
            raise e
          end
     )
-;;
+
 
 let () =
   Command.run command;
   exit 0
-;;
+
 
 
 

scripts/module/module_handler.py

@@ -254,7 +254,7 @@ if __name__ == '__main__':
         except RuntimeError:
             pass
         except SyntaxError:
-            print "Warning: The graphviz API drop support of python 2.6."
+            print "Warning: The graphviz API dropped support for python 2.6."
             pass
 
     if arguments["clean"] or arguments["create_git_ignore"]:
@@ -302,7 +302,7 @@ if __name__ == '__main__':
                 from is_master_repository import is_master_repository
                 if not is_master_repository:
                     print >>  sys.stderr, 'Not in the master repo'
-                    sys.exit()
+                    sys.exit(0)
 
                 path = os.path.join(module_abs, ".gitignore")
 

src/.gitignore

@@ -1,28 +0,0 @@
-CAS_SD
-CID
-CID_SC2_selected
-CID_selected
-CIS
-CISD
-CISD_SC2_selected
-CISD_selected
-DDCI_selected
-DensityMatrix
-FCIdump
-Full_CI
-Generators_CAS
-Generators_full
-Generators_restart
-Hartree_Fock
-Molden
-MP2
-MRCC
-Perturbation
-Properties
-QmcChem
-Selectors_full
-Selectors_no_sorted
-SingleRefMethod
-Casino
-loc_cele
-Alavi

src/AO_Basis/.gitignore

@@ -1,15 +0,0 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
-IRPF90_temp
-IRPF90_man
-irpf90_entities
-tags
-irpf90.make
-Makefile
-Makefile.depend
-build.ninja
-.ninja_log
-.ninja_deps
-ezfio_interface.irp.f
-Nuclei
-Ezfio_files
-Utils

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/.gitignore

@@ -1,18 +0,0 @@
-# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py 
-IRPF90_temp
-IRPF90_man
-irpf90_entities
-tags
-irpf90.make
-Makefile
-Makefile.depend
-build.ninja
-.ninja_log
-.ninja_deps
-ezfio_interface.irp.f
-Ezfio_files
-MO_Basis
-Utils
-AO_Basis
-Electrons
-Nuclei

src/Bitmask/bitmasks.irp.f

@@ -2,10 +2,16 @@ use bitmasks
 
 BEGIN_PROVIDER [ integer, N_int ]
   implicit none
+  include 'Utils/constants.include.F'
   BEGIN_DOC
   ! 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')
+  if (N_int > N_int_max) then
+    stop 'N_int > N_int_max'
+  endif
+
 END_PROVIDER
 
 
@@ -386,6 +392,8 @@ 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 +562,7 @@ 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 +571,7 @@ 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 +606,7 @@ 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

@@ -394,4 +394,3 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
   enddo
 end
 
-

src/Davidson/davidson_slave.irp.f

@@ -29,4 +29,3 @@ subroutine provide_everything
   PROVIDE mo_bielec_integrals_in_map psi_det_sorted_bit N_states_diag zmq_context ref_bitmask_energy
 end subroutine
 
-

src/Davidson/diagonalization.irp.f

@@ -354,7 +354,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
   write(iunit,'(A)') trim(write_buffer)
   write_buffer = ' Iter'
   do i=1,N_st
-    write_buffer = trim(write_buffer)//'           Energy         Residual'
+    write_buffer = trim(write_buffer)//'            Energy           Residual'
   enddo
   write(iunit,'(A)') trim(write_buffer)
   write_buffer = '===== '
@@ -500,7 +500,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
         endif
       enddo
       
-      write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))')  iter, to_print(:,1:N_st)
+      write(iunit,'(1X,I3,1X,100(1X,F16.10,1X,E16.6))')  iter, to_print(:,1:N_st)
       call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
       if (converged) then
         exit

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/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

@@ -362,12 +362,12 @@ 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
+  integer :: idummy
-!  rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
+  rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
-!  if (rc /= 4) then
+  if (rc /= 4) then
-!    print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
+    print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
-!    stop 'error'
+    stop 'error'
-!  endif
+  endif
 end
 
 subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id)
@@ -433,11 +433,11 @@ 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)
+  rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
-!  if (rc /= 4) then
+  if (rc /= 4) then
-!    print *, irp_here,  'f77_zmq_send( zmq_socket_pull, 0, 4, 0)'
+    print *, irp_here,  'f77_zmq_send( zmq_socket_pull, 0, 4, 0)'
-!    stop 'error'
+    stop 'error'
-!  endif
+  endif
 
 end