mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-13 01:23:39 +01:00
Anthony Scemama
c56c3ea851
- Implemented SRMC and DMC - Using (E_new+E_old)/2 in DMC weight reduces time step errors - Branching weight is present in E_loc accumulation - Introduces Error in Message.ml
130 lines
4.5 KiB
OCaml
130 lines
4.5 KiB
OCaml
open Core.Std
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open Qptypes
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type t =
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| Property of Block.t
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| Walkers of Compute_node.t * Pid.t * (float array) array
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| Register of Compute_node.t * Pid.t
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| Unregister of Compute_node.t * Pid.t
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| Test
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| GetWalkers of Strictly_positive_int.t
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| Ezfio of string
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| Error of string
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let create m =
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try
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match m with
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| [ "cpu" ; c ; pid ; b ; "1" ; v ] ->
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let open Block in
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Property
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{ property = Property.Cpu;
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value = Sample.of_float (Float.of_string v) ;
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weight = Weight.of_float 1.;
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compute_node = Compute_node.of_string c;
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pid = Pid.of_string pid;
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block_id = Block_id.of_int (Int.of_string b);
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}
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| [ "accep" ; c ; pid ; b ; "1" ; v ] ->
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let open Block in
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Property
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{ property = Property.Accep;
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value = Sample.of_float (Float.of_string v) ;
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weight = Weight.of_float 1.;
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compute_node = Compute_node.of_string c;
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pid = Pid.of_string pid;
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block_id = Block_id.of_int (Int.of_string b);
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}
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| [ prop ; c ; pid ; b ; w ; v ] ->
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let open Block in
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Property
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{ property = Property.of_string prop;
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value = Sample.of_float (Float.of_string v);
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weight = Weight.of_float (Float.of_string w);
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compute_node = Compute_node.of_string c;
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pid = Pid.of_string pid;
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block_id = Block_id.of_int (Int.of_string b);
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}
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| "elec_coord" :: c :: pid :: _ :: n ::walkers ->
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begin
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let walk_num =
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Lazy.force Qputils.walk_num
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and elec_num =
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Lazy.force Qputils.elec_num
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and n =
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Int.of_string n
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in
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assert (n = List.length walkers);
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assert (n = walk_num*(elec_num+1)*3);
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let rec build_walker accu = function
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| (0,tail) ->
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let result =
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List.rev accu
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|> List.map ~f:Float.of_string
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|> Array.of_list
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in
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(result, tail)
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| (n,head::tail) ->
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build_walker (head::accu) (n-1, tail)
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| _ -> failwith "Bad walkers"
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in
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let rec build accu = function
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| [] -> Array.of_list accu
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| w ->
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let (result, tail) =
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build_walker [] (3*elec_num+3, w)
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in
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build (result::accu) tail
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in
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Walkers (Compute_node.of_string c, Pid.of_string pid, build [] walkers)
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end
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| [ "get_walkers" ; n ] -> GetWalkers (n |> Int.of_string |> Strictly_positive_int.of_int)
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| [ "register" ; c ; pid ] -> Register (Compute_node.of_string c, Pid.of_string pid)
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| [ "unregister" ; c ; pid ] -> Unregister (Compute_node.of_string c, Pid.of_string pid)
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| [ "Test" ] -> Test
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| [ "Ezfio" ; ezfio_msg ] -> Ezfio ezfio_msg
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| prop :: c :: pid :: b :: d :: w :: l ->
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let property =
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Property.of_string prop
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in
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begin
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assert (not (Property.is_scalar property));
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let a =
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Array.of_list l
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|> Array.map ~f:Float.of_string
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and dim =
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Int.of_string d
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in
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assert (Array.length a = dim);
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let open Block in
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Property
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{ property = property ;
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value = Sample.of_float_array ~dim a;
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weight = Weight.of_float (Float.of_string w);
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compute_node = Compute_node.of_string c;
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pid = Pid.of_string pid;
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block_id = Block_id.of_int (Int.of_string b);
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}
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end
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| l -> Error (String.concat ~sep:":" l)
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with
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| Assert_failure (l,_,_) -> Error l
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| _ -> Error "Unknown error"
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let to_string = function
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| Property b -> "Property : "^(Block.to_string b)
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| Walkers (h,p,w) -> Printf.sprintf "Walkers : %s %s : %d walkers"
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(Compute_node.to_string h) (Pid.to_string p)
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(Array.length w)
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| GetWalkers n -> Printf.sprintf "GetWalkers %d" (Strictly_positive_int.to_int n)
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| Register (h,p) -> Printf.sprintf "Register : %s %s"
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(Compute_node.to_string h) (Pid.to_string p)
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| Unregister (h,p) -> Printf.sprintf "Unregister : %s %s"
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(Compute_node.to_string h) (Pid.to_string p)
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| Test -> "Test"
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| Ezfio msg -> "Ezfio "^msg
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| Error msg -> "Error "^msg
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