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https://github.com/LCPQ/quantum_package
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Merge branch 'master' of github.com:scemama/quantum_package
This commit is contained in:
commit
43aa7a3de4
24
ocaml/Id.ml
24
ocaml/Id.ml
|
|
@ -1,26 +1,22 @@
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|||
open Core.Std
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|
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module Id : sig
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type t
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val of_int : int -> t
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val to_int : t -> int
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val of_string : string -> t
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||||
val to_string : t -> string
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||||
val increment : t -> t
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val decrement : t -> t
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end
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= struct
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module Id = struct
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type t = int
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||||
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let of_int x =
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assert (x>0); x
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|
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let to_int x = x
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|
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let of_string x =
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Int.of_string x
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int_of_string x
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|> of_int
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let to_string x =
|
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Int.to_string x
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string_of_int x
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let increment x = x + 1
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let decrement x = x - 1
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let compare = compare
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end
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module Task = struct
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|
|
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23
ocaml/Id.mli
Normal file
23
ocaml/Id.mli
Normal file
|
|
@ -0,0 +1,23 @@
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module Id :
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sig
|
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type t
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val of_int : int -> t
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val to_int : t -> int
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val of_string : string -> t
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||||
val to_string : t -> string
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||||
val increment : t -> t
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val decrement : t -> t
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val compare : t -> t -> int
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end
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|
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|
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module Task :
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sig
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include (module type of Id)
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end
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module Client :
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sig
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include (module type of Id)
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end
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|
|
@ -14,13 +14,13 @@ type t =
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let init ?(bar_length=20) ?(start_value=0.) ?(end_value=1.) ~title =
|
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{ title ; start_value ; end_value ; bar_length ; cur_value=start_value ;
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init_time= Time.now () ; dirty = true ; next = Time.now () }
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init_time= Time.now () ; dirty = false ; next = Time.now () }
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let update ~cur_value bar =
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{ bar with cur_value ; dirty=true }
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let increment_end bar =
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{ bar with end_value=(bar.end_value +. 1.) ; dirty=true }
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{ bar with end_value=(bar.end_value +. 1.) ; dirty=false }
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||||
|
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let increment_cur bar =
|
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{ bar with cur_value=(bar.cur_value +. 1.) ; dirty=true }
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|
|
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|
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@ -1,27 +1,35 @@
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open Core.Std
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open Qptypes
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module RunningMap = Map.Make (Id.Task)
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module TasksMap = Map.Make (Id.Task)
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module ClientsSet = Set.Make (Id.Client)
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type t =
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{ queued : Id.Task.t list ;
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running : (Id.Task.t, Id.Client.t) Map.Poly.t ;
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tasks : (Id.Task.t, string) Map.Poly.t;
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clients : Id.Client.t Set.Poly.t;
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{ queued_front : Id.Task.t list ;
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queued_back : Id.Task.t list ;
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running : Id.Client.t RunningMap.t;
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tasks : string TasksMap.t;
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clients : ClientsSet.t;
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next_client_id : Id.Client.t;
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next_task_id : Id.Task.t;
|
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number_of_queued : int;
|
||||
number_of_queued : int;
|
||||
number_of_running : int;
|
||||
number_of_tasks : int;
|
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number_of_clients : int;
|
||||
}
|
||||
|
||||
|
||||
|
||||
let create () =
|
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{ queued = [] ;
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running = Map.Poly.empty ;
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tasks = Map.Poly.empty;
|
||||
clients = Set.Poly.empty;
|
||||
{ queued_front = [] ;
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queued_back = [] ;
|
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running = RunningMap.empty ;
|
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tasks = TasksMap.empty;
|
||||
clients = ClientsSet.empty;
|
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next_client_id = Id.Client.of_int 1;
|
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next_task_id = Id.Task.of_int 1;
|
||||
number_of_queued = 0;
|
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number_of_queued = 0;
|
||||
number_of_running = 0;
|
||||
number_of_tasks = 0;
|
||||
number_of_clients = 0;
|
||||
}
|
||||
|
||||
|
||||
|
|
@ -32,10 +40,11 @@ let add_task ~task q =
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|||
q.next_task_id
|
||||
in
|
||||
{ q with
|
||||
queued = task_id :: q.queued ;
|
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tasks = Map.add q.tasks ~key:task_id ~data:task ;
|
||||
queued_front = task_id :: q.queued_front ;
|
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tasks = TasksMap.add task_id task q.tasks;
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next_task_id = Id.Task.increment task_id ;
|
||||
number_of_queued = q.number_of_queued + 1;
|
||||
number_of_tasks = q.number_of_tasks + 1;
|
||||
}
|
||||
|
||||
|
||||
|
|
@ -46,56 +55,73 @@ let add_client q =
|
|||
q.next_client_id
|
||||
in
|
||||
{ q with
|
||||
clients = Set.add q.clients client_id;
|
||||
clients = ClientsSet.add client_id q.clients;
|
||||
next_client_id = Id.Client.increment client_id;
|
||||
number_of_clients = q.number_of_clients + 1;
|
||||
}, client_id
|
||||
|
||||
|
||||
let pop_task ~client_id q =
|
||||
let { queued ; running ; _ } =
|
||||
let { queued_front ; queued_back ; running ; _ } =
|
||||
q
|
||||
in
|
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assert (Set.mem q.clients client_id);
|
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match queued with
|
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assert (ClientsSet.mem client_id q.clients);
|
||||
let queued_front', queued_back' =
|
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match queued_front, queued_back with
|
||||
| (l, []) -> ( [], List.rev l)
|
||||
| t -> t
|
||||
in
|
||||
match queued_back' with
|
||||
| task_id :: new_queue ->
|
||||
let new_q =
|
||||
{ q with
|
||||
queued = new_queue ;
|
||||
running = Map.add running ~key:task_id ~data:client_id ;
|
||||
number_of_queued = q.number_of_queued - 1;
|
||||
queued_front= queued_front' ;
|
||||
queued_back = new_queue ;
|
||||
running = RunningMap.add task_id client_id running;
|
||||
number_of_queued = q.number_of_queued - 1;
|
||||
number_of_running = q.number_of_running + 1;
|
||||
}
|
||||
in new_q, Some task_id, (Map.find q.tasks task_id)
|
||||
and found =
|
||||
try Some (TasksMap.find task_id q.tasks)
|
||||
with Not_found -> None
|
||||
in new_q, Some task_id, found
|
||||
| [] -> q, None, None
|
||||
|
||||
|
||||
let del_client ~client_id q =
|
||||
assert (Set.mem q.clients client_id);
|
||||
assert (ClientsSet.mem client_id q.clients);
|
||||
{ q with
|
||||
clients = Set.remove q.clients client_id }
|
||||
clients = ClientsSet.remove client_id q.clients;
|
||||
number_of_clients = q.number_of_clients - 1
|
||||
}
|
||||
|
||||
|
||||
let end_task ~task_id ~client_id q =
|
||||
let { running ; tasks ; _ } =
|
||||
q
|
||||
in
|
||||
assert (Set.mem q.clients client_id);
|
||||
let () =
|
||||
match Map.Poly.find running task_id with
|
||||
| None -> failwith "Task already finished"
|
||||
| Some client_id_check -> assert (client_id_check = client_id)
|
||||
assert (ClientsSet.mem client_id q.clients);
|
||||
let () =
|
||||
let client_id_check =
|
||||
try RunningMap.find task_id running with
|
||||
Not_found -> failwith "Task already finished"
|
||||
in
|
||||
assert (client_id_check = client_id)
|
||||
in
|
||||
{ q with
|
||||
running = Map.remove running task_id ;
|
||||
running = RunningMap.remove task_id running ;
|
||||
number_of_running = q.number_of_running - 1
|
||||
}
|
||||
|
||||
|
||||
let del_task ~task_id q =
|
||||
let { tasks ; _ } =
|
||||
q
|
||||
in
|
||||
|
||||
if (Map.mem tasks task_id) then
|
||||
if (TasksMap.mem task_id tasks) then
|
||||
{ q with
|
||||
tasks = Map.remove tasks task_id ;
|
||||
tasks = TasksMap.remove task_id tasks;
|
||||
number_of_tasks = q.number_of_tasks - 1;
|
||||
}
|
||||
else
|
||||
Printf.sprintf "Task %d is already deleted" (Id.Task.to_int task_id)
|
||||
|
|
@ -103,36 +129,81 @@ let del_task ~task_id q =
|
|||
|
||||
|
||||
|
||||
let number q =
|
||||
Map.length q.tasks
|
||||
let number_of_tasks q =
|
||||
assert (q.number_of_tasks >= 0);
|
||||
q.number_of_tasks
|
||||
|
||||
let number_of_queued q =
|
||||
assert (q.number_of_queued >= 0);
|
||||
q.number_of_queued
|
||||
|
||||
let number_of_running q =
|
||||
Map.length q.running
|
||||
assert (q.number_of_running >= 0);
|
||||
q.number_of_running
|
||||
|
||||
let number_of_clients q =
|
||||
assert (q.number_of_clients >= 0);
|
||||
q.number_of_clients
|
||||
|
||||
|
||||
let to_string { queued ; running ; tasks ; _ } =
|
||||
let to_string qs =
|
||||
let { queued_back ; queued_front ; running ; tasks ; _ } = qs in
|
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let q =
|
||||
List.map ~f:Id.Task.to_string queued
|
||||
|> String.concat ~sep:" ; "
|
||||
(List.map Id.Task.to_string queued_front) @
|
||||
(List.map Id.Task.to_string @@ List.rev queued_back)
|
||||
|> String.concat " ; "
|
||||
and r =
|
||||
Map.Poly.to_alist running
|
||||
|> List.map ~f:(fun (t,c) -> "("^(Id.Task.to_string t)^", "
|
||||
RunningMap.bindings running
|
||||
|> List.map (fun (t,c) -> "("^(Id.Task.to_string t)^", "
|
||||
^(Id.Client.to_string c)^")")
|
||||
|> String.concat ~sep:" ; "
|
||||
|> String.concat " ; "
|
||||
and t =
|
||||
Map.Poly.to_alist tasks
|
||||
|> List.map ~f:(fun (t,c) -> "("^(Id.Task.to_string t)^", \""
|
||||
TasksMap.bindings tasks
|
||||
|> List.map (fun (t,c) -> "("^(Id.Task.to_string t)^", \""
|
||||
^c^"\")")
|
||||
|> String.concat ~sep:" ; "
|
||||
|> String.concat " ; "
|
||||
in
|
||||
Printf.sprintf "{
|
||||
Tasks : %d Queued : %d Running : %d Clients : %d
|
||||
queued : { %s }
|
||||
running : { %s }
|
||||
tasks : [ %s
|
||||
]
|
||||
}" q r t
|
||||
}"
|
||||
(number_of_tasks qs) (number_of_queued qs) (number_of_running qs) (number_of_clients qs)
|
||||
q r t
|
||||
|
||||
|
||||
|
||||
let test () =
|
||||
let q =
|
||||
create ()
|
||||
|> add_task ~task:"First Task"
|
||||
|> add_task ~task:"Second Task"
|
||||
in
|
||||
let q, client_id =
|
||||
add_client q
|
||||
in
|
||||
let q, task_id, task_content =
|
||||
match pop_task ~client_id q with
|
||||
| q, Some x, Some y -> q, Id.Task.to_int x, y
|
||||
| _ -> assert false
|
||||
in
|
||||
Printf.printf "Task_id : %d \t\t Task : %s\n" task_id task_content;
|
||||
to_string q |> print_endline ;
|
||||
let q, task_id, task_content =
|
||||
match pop_task ~client_id q with
|
||||
| q, Some x, Some y -> q, Id.Task.to_int x, y
|
||||
| _ -> assert false
|
||||
in
|
||||
Printf.printf "Task_id : %d \t\t Task : %s\n" task_id task_content;
|
||||
let q, task_id, task_content =
|
||||
match pop_task ~client_id q with
|
||||
| q, None, None -> q, 0, "None"
|
||||
| _ -> assert false
|
||||
in
|
||||
Printf.printf "Task_id : %d \t\t Task : %s\n" task_id task_content;
|
||||
q
|
||||
|> to_string
|
||||
|> print_endline
|
||||
|
||||
|
|
|
|||
63
ocaml/Queuing_system.mli
Normal file
63
ocaml/Queuing_system.mli
Normal file
|
|
@ -0,0 +1,63 @@
|
|||
module RunningMap : Map.S with type key = Id.Task.t
|
||||
module TasksMap : Map.S with type key = Id.Task.t
|
||||
module ClientsSet : Set.S with type elt = Id.Client.t
|
||||
|
||||
type t = {
|
||||
queued_front : Id.Task.t list ;
|
||||
queued_back : Id.Task.t list ;
|
||||
running : Id.Client.t RunningMap.t ;
|
||||
tasks : string TasksMap.t ;
|
||||
clients : ClientsSet.t ;
|
||||
next_client_id : Id.Client.t ;
|
||||
next_task_id : Id.Task.t ;
|
||||
number_of_queued : int ;
|
||||
number_of_running : int ;
|
||||
number_of_tasks : int ;
|
||||
number_of_clients : int ;
|
||||
}
|
||||
|
||||
(** Creates a new queuing system. Returns the new queue. *)
|
||||
val create : unit -> t
|
||||
|
||||
(** Add a new task represented as a string. Returns the queue with the added task. *)
|
||||
val add_task : task:string -> t -> t
|
||||
|
||||
(** Add a new client. Returns the queue and a new client_id. *)
|
||||
val add_client : t -> t * Id.Client.t
|
||||
|
||||
(** Pops a task from the queue. The task is set as running on client client_id.
|
||||
Returns the queue, a task_id and the content of the task. If the queue contains
|
||||
no task, the task_id and the task content are None. *)
|
||||
val pop_task :
|
||||
client_id:ClientsSet.elt -> t -> t * Id.Task.t option * string option
|
||||
|
||||
(** Deletes a client from the queuing system *)
|
||||
val del_client : client_id:ClientsSet.elt -> t -> t
|
||||
|
||||
(** Deletes a client from the queuing system. The client is assumed to be a member
|
||||
of the set of clients. Returns the queue without the removed client. *)
|
||||
val end_task : task_id:RunningMap.key -> client_id:ClientsSet.elt -> t -> t
|
||||
|
||||
(** Deletes a task from the queuing system. The task is assumed to be a member
|
||||
of the map of tasks. Returns the queue without the removed task. *)
|
||||
val del_task : task_id:TasksMap.key -> t -> t
|
||||
|
||||
(** Returns the number of tasks, assumed >= 0 *)
|
||||
val number_of_tasks : t -> int
|
||||
|
||||
(** Returns the number of queued tasks, assumed >= 0 *)
|
||||
val number_of_queued : t -> int
|
||||
|
||||
(** Returns the number of running tasks, assumed >= 0 *)
|
||||
val number_of_running : t -> int
|
||||
|
||||
(** Returns the number of connected clients, assumed >= 0 *)
|
||||
val number_of_clients : t -> int
|
||||
|
||||
(** Prints the content of the queue *)
|
||||
val to_string : t -> string
|
||||
|
||||
(** Test function for debug *)
|
||||
val test : unit -> unit
|
||||
|
||||
|
||||
|
|
@ -306,7 +306,7 @@ let del_task msg program_state rep_socket =
|
|||
}
|
||||
in
|
||||
let more =
|
||||
(Queuing_system.number new_program_state.queue > 0)
|
||||
(Queuing_system.number_of_tasks new_program_state.queue > 0)
|
||||
in
|
||||
Message.DelTaskReply (Message.DelTaskReply_msg.create ~task_id ~more)
|
||||
|> Message.to_string
|
||||
|
|
@ -678,9 +678,9 @@ let run ~port =
|
|||
|
||||
(** Debug input *)
|
||||
Printf.sprintf "q:%d r:%d n:%d : %s\n%!"
|
||||
(Queuing_system.number_of_queued program_state.queue)
|
||||
(Queuing_system.number_of_queued program_state.queue)
|
||||
(Queuing_system.number_of_running program_state.queue)
|
||||
(Queuing_system.number program_state.queue)
|
||||
(Queuing_system.number_of_tasks program_state.queue)
|
||||
(Message.to_string message)
|
||||
|> debug;
|
||||
|
||||
|
|
|
|||
|
|
@ -134,7 +134,7 @@ subroutine ZMQ_selection(N_in, pt2)
|
|||
|
||||
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= N_det_generators, 1, -step
|
||||
do i= 1,N_det_generators, step
|
||||
i_generator_start = max(i-step+1,1)
|
||||
i_generator_max = i
|
||||
write(task,*) i_generator_start, i_generator_max, 1, N
|
||||
|
|
|
|||
|
|
@ -95,7 +95,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
|
||||
double precision :: u_dot_v, u_dot_u
|
||||
|
||||
integer, allocatable :: kl_pairs(:,:)
|
||||
integer :: k_pairs, kl
|
||||
|
||||
integer :: iter2
|
||||
|
|
@ -107,12 +106,14 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
character*(16384) :: write_buffer
|
||||
double precision :: to_print(3,N_st)
|
||||
double precision :: cpu, wall
|
||||
integer :: shift, shift2
|
||||
integer :: shift, shift2, itermax
|
||||
include 'constants.include.F'
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, S, y, h, lambda
|
||||
if (N_st_diag > sze) then
|
||||
stop 'error in Davidson : N_st_diag > sze'
|
||||
if (N_st_diag*3 > sze) then
|
||||
print *, 'error in Davidson :'
|
||||
print *, 'Increase n_det_max_jacobi to ', N_st_diag*3
|
||||
stop -1
|
||||
endif
|
||||
|
||||
PROVIDE nuclear_repulsion
|
||||
|
|
@ -147,26 +148,26 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
integer, external :: align_double
|
||||
sze_8 = align_double(sze)
|
||||
|
||||
itermax = min(davidson_sze_max, sze/N_st_diag)
|
||||
allocate( &
|
||||
kl_pairs(2,N_st_diag*(N_st_diag+1)/2), &
|
||||
W(sze_8,N_st_diag*davidson_sze_max), &
|
||||
U(sze_8,N_st_diag*davidson_sze_max), &
|
||||
W(sze_8,N_st_diag*itermax), &
|
||||
U(sze_8,N_st_diag*itermax), &
|
||||
R(sze_8,N_st_diag), &
|
||||
S(sze_8,N_st_diag*davidson_sze_max), &
|
||||
h(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
|
||||
y(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
|
||||
s_(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
|
||||
s_tmp(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
|
||||
S(sze_8,N_st_diag*itermax), &
|
||||
h(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
y(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
s_(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
residual_norm(N_st_diag), &
|
||||
c(N_st_diag*davidson_sze_max), &
|
||||
s2(N_st_diag*davidson_sze_max), &
|
||||
lambda(N_st_diag*davidson_sze_max))
|
||||
c(N_st_diag*itermax), &
|
||||
s2(N_st_diag*itermax), &
|
||||
lambda(N_st_diag*itermax))
|
||||
|
||||
h = 0.d0
|
||||
s_ = 0.d0
|
||||
s_tmp = 0.d0
|
||||
c = 0.d0
|
||||
U = 0.d0
|
||||
W = 0.d0
|
||||
S = 0.d0
|
||||
R = 0.d0
|
||||
y = 0.d0
|
||||
|
|
@ -183,10 +184,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
|
||||
converged = .False.
|
||||
|
||||
do k=1,N_st
|
||||
call normalize(u_in(1,k),sze)
|
||||
enddo
|
||||
|
||||
do k=N_st+1,N_st_diag
|
||||
do i=1,sze
|
||||
double precision :: r1, r2
|
||||
|
|
@ -194,14 +191,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
call random_number(r2)
|
||||
u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2)
|
||||
enddo
|
||||
|
||||
! Gram-Schmidt
|
||||
! ------------
|
||||
call dgemv('T',sze,k-1,1.d0,u_in,size(u_in,1), &
|
||||
u_in(1,k),1,0.d0,c,1)
|
||||
call dgemv('N',sze,k-1,-1.d0,u_in,size(u_in,1), &
|
||||
c,1,1.d0,u_in(1,k),1)
|
||||
call normalize(u_in(1,k),sze)
|
||||
enddo
|
||||
|
||||
|
||||
|
|
@ -213,11 +202,12 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
enddo
|
||||
enddo
|
||||
|
||||
do iter=1,davidson_sze_max-1
|
||||
do iter=1,itermax-1
|
||||
|
||||
shift = N_st_diag*(iter-1)
|
||||
shift2 = N_st_diag*iter
|
||||
|
||||
call ortho_qr(U,size(U,1),sze,shift2)
|
||||
|
||||
! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||
! -----------------------------------------
|
||||
|
|
@ -229,20 +219,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||
! -------------------------------------------
|
||||
|
||||
|
||||
! do l=1,N_st_diag
|
||||
! do k=1,N_st_diag
|
||||
! do iter2=1,iter-1
|
||||
! h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
|
||||
! h(k,iter,l,iter2) = h(k,iter2,l,iter)
|
||||
! enddo
|
||||
! enddo
|
||||
! do k=1,l
|
||||
! h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
|
||||
! h(l,iter,k,iter) = h(k,iter,l,iter)
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
call dgemm('T','N', shift2, N_st_diag, sze, &
|
||||
1.d0, U, size(U,1), W(1,shift+1), size(W,1), &
|
||||
0.d0, h(1,shift+1), size(h,1))
|
||||
|
|
@ -295,22 +271,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
! Express eigenvectors of h in the determinant basis
|
||||
! --------------------------------------------------
|
||||
|
||||
! do k=1,N_st_diag
|
||||
! do i=1,sze
|
||||
! U(i,shift2+k) = 0.d0
|
||||
! W(i,shift2+k) = 0.d0
|
||||
! S(i,shift2+k) = 0.d0
|
||||
! enddo
|
||||
! do l=1,N_st_diag*iter
|
||||
! do i=1,sze
|
||||
! U(i,shift2+k) = U(i,shift2+k) + U(i,l)*y(l,k)
|
||||
! W(i,shift2+k) = W(i,shift2+k) + W(i,l)*y(l,k)
|
||||
! S(i,shift2+k) = S(i,shift2+k) + S(i,l)*y(l,k)
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
!
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
|
|
@ -321,13 +281,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
! Compute residual vector
|
||||
! -----------------------
|
||||
|
||||
! do k=1,N_st_diag
|
||||
! print *, s2(k)
|
||||
! s2(k) = u_dot_v(U(1,shift2+k), S(1,shift2+k), sze) + S_z2_Sz
|
||||
! print *, s2(k)
|
||||
! print *, ''
|
||||
! pause
|
||||
! enddo
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
R(i,k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
||||
|
|
@ -338,14 +291,17 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
to_print(1,k) = lambda(k) + nuclear_repulsion
|
||||
to_print(2,k) = s2(k)
|
||||
to_print(3,k) = residual_norm(k)
|
||||
if (residual_norm(k) > 1.e9) then
|
||||
stop 'Davidson failed'
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3))') iter, to_print(:,1:N_st)
|
||||
write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,A20))') iter, to_print(:,1:N_st), ''
|
||||
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
|
||||
do k=1,N_st
|
||||
if (residual_norm(k) > 1.e9) then
|
||||
print *, ''
|
||||
stop 'Davidson failed'
|
||||
endif
|
||||
enddo
|
||||
if (converged) then
|
||||
exit
|
||||
endif
|
||||
|
|
@ -359,42 +315,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
enddo
|
||||
enddo
|
||||
|
||||
! Gram-Schmidt
|
||||
! ------------
|
||||
|
||||
do k=1,N_st_diag
|
||||
|
||||
! do l=1,N_st_diag*iter
|
||||
! c(1) = u_dot_v(U(1,shift2+k),U(1,l),sze)
|
||||
! do i=1,sze
|
||||
! U(i,k,iter+1) = U(i,shift2+k) - c(1) * U(i,l)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), &
|
||||
U(1,shift2+k),1,0.d0,c,1)
|
||||
call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
|
||||
c,1,1.d0,U(1,shift2+k),1)
|
||||
!
|
||||
! do l=1,k-1
|
||||
! c(1) = u_dot_v(U(1,shift2+k),U(1,shift2+l),sze)
|
||||
! do i=1,sze
|
||||
! U(i,k,iter+1) = U(i,shift2+k) - c(1) * U(i,shift2+l)
|
||||
! enddo
|
||||
! enddo
|
||||
!
|
||||
call dgemv('T',sze,k-1,1.d0,U(1,shift2+1),size(U,1), &
|
||||
U(1,shift2+k),1,0.d0,c,1)
|
||||
call dgemv('N',sze,k-1,-1.d0,U(1,shift2+1),size(U,1), &
|
||||
c,1,1.d0,U(1,shift2+k),1)
|
||||
|
||||
call normalize( U(1,shift2+k), sze )
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
if (.not.converged) then
|
||||
iter = davidson_sze_max-1
|
||||
iter = itermax-1
|
||||
endif
|
||||
|
||||
! Re-contract to u_in
|
||||
|
|
@ -404,20 +328,14 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
energies(k) = lambda(k)
|
||||
enddo
|
||||
|
||||
! do k=1,N_st_diag
|
||||
! do i=1,sze
|
||||
! do l=1,iter*N_st_diag
|
||||
! u_in(i,k) += U(i,l)*y(l,k)
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, &
|
||||
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||
|
||||
enddo
|
||||
|
||||
do k=1,N_st_diag
|
||||
S2_jj(k) = s2(k)
|
||||
enddo
|
||||
write_buffer = '===== '
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ =========== ==========='
|
||||
|
|
@ -427,7 +345,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
|||
call write_time(iunit)
|
||||
|
||||
deallocate ( &
|
||||
kl_pairs, &
|
||||
W, residual_norm, &
|
||||
U, &
|
||||
R, c, S, &
|
||||
|
|
|
|||
|
|
@ -252,7 +252,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||
ave_workload = ave_workload/dble(shortcut(0,1))
|
||||
|
||||
|
||||
do sh=shortcut(0,1),1,-1
|
||||
do sh=1,shortcut(0,1),1
|
||||
workload = shortcut(0,1)+dble(shortcut(sh+1,1) - shortcut(sh,1))**2
|
||||
do i=sh, shortcut(0,2), shortcut(0,1)
|
||||
do j=i, min(i, shortcut(0,2))
|
||||
|
|
|
|||
|
|
@ -35,7 +35,7 @@ subroutine $subroutine($params_main)
|
|||
|
||||
call zmq_put_psi(zmq_to_qp_run_socket,1,energy,size(energy))
|
||||
|
||||
do i_generator=N_det_generators,1,-1
|
||||
do i_generator=1,N_det_generators
|
||||
$skip
|
||||
write(task,*) i_generator
|
||||
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||
|
|
|
|||
|
|
@ -368,7 +368,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
|
|||
|
||||
call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
|
||||
|
||||
do l=1,ao_num
|
||||
do l=ao_num,1,-1
|
||||
write(task,*) "triangle ", l
|
||||
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -11,9 +11,9 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
|
|||
|
||||
integer, intent(in) :: LDA, LDU, LDVt, m, n
|
||||
double precision, intent(in) :: A(LDA,n)
|
||||
double precision, intent(out) :: U(LDU,n)
|
||||
double precision, intent(out) :: U(LDU,m)
|
||||
double precision,intent(out) :: Vt(LDVt,n)
|
||||
double precision,intent(out) :: D(n)
|
||||
double precision,intent(out) :: D(min(m,n))
|
||||
double precision,allocatable :: work(:)
|
||||
integer :: info, lwork, i, j, k
|
||||
|
||||
|
|
@ -24,13 +24,13 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
|
|||
! Find optimal size for temp arrays
|
||||
allocate(work(1))
|
||||
lwork = -1
|
||||
call dgesvd('A','A', n, n, A_tmp, LDA, &
|
||||
call dgesvd('A','A', m, n, A_tmp, LDA, &
|
||||
D, U, LDU, Vt, LDVt, work, lwork, info)
|
||||
lwork = work(1)
|
||||
deallocate(work)
|
||||
|
||||
allocate(work(lwork))
|
||||
call dgesvd('A','A', n, n, A_tmp, LDA, &
|
||||
call dgesvd('A','A', m, n, A_tmp, LDA, &
|
||||
D, U, LDU, Vt, LDVt, work, lwork, info)
|
||||
deallocate(work,A_tmp)
|
||||
|
||||
|
|
@ -125,6 +125,40 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
|
|||
end
|
||||
|
||||
|
||||
subroutine ortho_qr(A,LDA,m,n)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Orthogonalization using Q.R factorization
|
||||
!
|
||||
! A : matrix to orthogonalize
|
||||
!
|
||||
! LDA : leftmost dimension of A
|
||||
!
|
||||
! n : Number of rows of A
|
||||
!
|
||||
! m : Number of columns of A
|
||||
!
|
||||
END_DOC
|
||||
integer, intent(in) :: m,n, LDA
|
||||
double precision, intent(inout) :: A(LDA,n)
|
||||
|
||||
integer :: lwork, info
|
||||
integer, allocatable :: jpvt(:)
|
||||
double precision, allocatable :: tau(:), work(:)
|
||||
|
||||
allocate (jpvt(n), tau(n), work(1))
|
||||
LWORK=-1
|
||||
! call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
|
||||
call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
|
||||
LWORK=WORK(1)
|
||||
deallocate(WORK)
|
||||
allocate(WORK(LWORK))
|
||||
! call dgeqp3(m, n, A, LDA, jpvt, tau, WORK, LWORK, INFO)
|
||||
call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
|
||||
call dorgqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO)
|
||||
deallocate(WORK,jpvt,tau)
|
||||
end
|
||||
|
||||
subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -161,7 +195,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
|
|||
|
||||
allocate(U(ldc,n),Vt(lda,n),S_half(lda,n),D(n))
|
||||
|
||||
call svd(overlap,lda,U,ldc,D,Vt,lda,m,n)
|
||||
call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP SHARED(S_half,U,D,Vt,n,C,m) &
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user