mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-12-22 04:13:31 +01:00
Smaller time step errors
- 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
This commit is contained in:
parent
55d3c7b68a
commit
c56c3ea851
@ -65,7 +65,7 @@ simulation
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ci_threshold double precision
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md5_key character*(32)
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E_ref double precision
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dmc_projection_time real
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srmc_projection_time real
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jastrow
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jast_type character*(32)
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@ -17,7 +17,7 @@ let simulation_method = lazy ( "VMC" )
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let simulation_sampling = lazy ( "Langevin" )
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let simulation_stop_time = lazy ( 3600 )
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let simulation_time_step = lazy ( 0.15 )
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let simulation_dmc_projection_time = lazy ( 1. )
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let simulation_srmc_projection_time = lazy ( 1. )
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let reset_defaults () =
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List.iter ~f:(fun x -> Sys.remove ( (Lazy.force Qputils.ezfio_filename) ^ x))
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@ -399,7 +399,7 @@ end
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module Method : sig
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type t = VMC | DMC
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type t = VMC | DMC | SRMC
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val doc : string
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val read : unit -> t
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val write : t -> unit
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@ -408,19 +408,21 @@ module Method : sig
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end = struct
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type t = VMC | DMC
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type t = VMC | DMC | SRMC
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let doc = "QMC Method : [ VMC | DMC ]"
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let doc = "QMC Method : [ VMC | DMC | SRMC ]"
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let of_string = function
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| "VMC" | "vmc" -> VMC
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| "DMC" | "dmc" -> DMC
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| x -> failwith ("Method should be [ VMC | DMC ], not "^x^".")
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| "SRMC" | "srmc" -> SRMC
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| x -> failwith ("Method should be [ VMC | DMC | SRMC ], not "^x^".")
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let to_string = function
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| VMC -> "VMC"
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| DMC -> "DMC"
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| SRMC -> "SRMC"
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let read () =
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@ -611,7 +613,7 @@ contribution to the norm less than t (au)"
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end
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module DMC_projection_time : sig
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module SRMC_projection_time : sig
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type t = float
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val doc : string
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@ -625,13 +627,13 @@ module DMC_projection_time : sig
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end = struct
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type t = float
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let doc = "DMC projection time (au)"
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let doc = "SRMC projection time (au)"
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let of_float x =
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if (x >= 100.) then
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failwith "DMC Projection time should be < 100.";
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failwith "SRMC Projection time should be < 100.";
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if (x <= 0.) then
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failwith "DMC Projection time should be positive.";
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failwith "SRMC Projection time should be positive.";
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x
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@ -641,10 +643,10 @@ end = struct
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let _ =
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Lazy.force Qputils.ezfio_filename
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in
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if (not (Ezfio.has_simulation_dmc_projection_time())) then
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Lazy.force Default.simulation_dmc_projection_time
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|> Ezfio.set_simulation_dmc_projection_time ;
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Ezfio.get_simulation_dmc_projection_time ()
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if (not (Ezfio.has_simulation_srmc_projection_time())) then
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Lazy.force Default.simulation_srmc_projection_time
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|> Ezfio.set_simulation_srmc_projection_time ;
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Ezfio.get_simulation_srmc_projection_time ()
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|> of_float
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@ -653,7 +655,7 @@ end = struct
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Lazy.force Qputils.ezfio_filename
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in
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to_float t
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|> Ezfio.set_simulation_dmc_projection_time
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|> Ezfio.set_simulation_srmc_projection_time
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let of_string x =
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@ -862,27 +864,31 @@ let validate () =
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(* Check sampling and time steps *)
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let () =
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match (sampling, meth, Pseudo.to_bool do_pseudo) with
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| (Sampling.Brownian, Method.DMC, true) ->
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| (Sampling.Brownian, Method.DMC, true)
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| (Sampling.Brownian, Method.SRMC, true) ->
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if ( (Time_step.to_float ts) >= 0.5 ) then
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warn "Time step seems large for DMC.";
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warn ( "Time step seems large for "^(Method.to_string meth) )
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| (Sampling.Brownian, Method.SRMC, false)
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| (Sampling.Brownian, Method.DMC, false) ->
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if ( (Time_step.to_float ts) >= 0.01 ) then
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warn "Time step seems large for DMC.";
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warn ( "Time step seems large for "^(Method.to_string meth) )
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| (Sampling.Brownian, Method.VMC, _) ->
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if ( (Time_step.to_float ts) >= 10. ) then
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warn "Time step seems large for VMC.";
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warn "Time step seems large for VMC."
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| (Sampling.Langevin, Method.VMC, _) ->
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if ( (Time_step.to_float ts) <= 0.01 ) then
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warn "Time step seems small for Langevin sampling."
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| (Sampling.Langevin, Method.SRMC, _)
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| (Sampling.Langevin, Method.DMC, _) ->
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failwith "Lanvegin sampling is incompatible with DMC"
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failwith "Lanvegin sampling is incompatible with DMC/SRMC"
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in
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(* Check E_ref is not zero *)
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let () =
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match (meth, Ref_energy.(read () |> to_float) ) with
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| (Method.DMC,0.) -> failwith "E_ref should not be zero in DMC"
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| (Method.SRMC,0.)
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| (Method.DMC,0.) -> failwith ("E_ref should not be zero in "^(Method.to_string meth) )
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| _ -> ()
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in
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@ -895,7 +901,8 @@ let validate () =
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(* Check if E_loc if computed *)
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let () =
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match (meth, Property.(calc E_loc)) with
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| (Method.DMC, false) -> failwith "E_loc should be sampled in DMC"
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| (Method.SRMC, false)
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| (Method.DMC, false) -> failwith ( "E_loc should be sampled in "^(Method.to_string meth) )
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| (Method.VMC, false) -> warn "Sampling of E_loc is not activated in input"
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| _ -> ()
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in
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@ -9,9 +9,12 @@ type 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 = function
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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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@ -103,11 +106,10 @@ let create = function
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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 ->
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begin
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List.iter ~f:(Printf.printf ":%s:") l;
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failwith "Message not understood"
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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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@ -122,5 +124,6 @@ let to_string = function
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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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@ -28,7 +28,7 @@ let bind_socket ~socket_type ~socket ~address =
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let run ?(daemon=true) ezfio_filename =
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Ezfio.set_file ezfio_filename ;
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Qputils.set_ezfio_filename ezfio_filename;
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(** Measures the time difference between [t0] and [Time.now ()] *)
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let delta_t t0 =
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@ -126,9 +126,9 @@ let run ?(daemon=true) ezfio_filename =
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Printf.sprintf "tcp://*:%d" (port+4)
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in
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bind_socket "XPUB" debug_socket address;
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ZMQ.Socket.set_linger_period debug_socket 100 ;
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let close_debug_socket () =
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ZMQ.Socket.set_linger_period debug_socket 1000 ;
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ZMQ.Socket.close debug_socket
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in
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@ -475,7 +475,7 @@ let run ?(daemon=true) ezfio_filename =
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;
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done;
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ZMQ.Socket.send socket (Status.to_string !status);
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ZMQ.Socket.set_linger_period socket 1000 ;
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ZMQ.Socket.set_linger_period socket 1_000 ;
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ZMQ.Socket.close socket
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)
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in
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@ -564,9 +564,10 @@ let run ?(daemon=true) ezfio_filename =
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Printf.sprintf "tcp://*:%d" port
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in
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bind_socket "REP" rep_socket address;
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ZMQ.Socket.set_receive_high_water_mark rep_socket 100000;
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ZMQ.Socket.set_send_high_water_mark rep_socket 100000;
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ZMQ.Socket.set_receive_high_water_mark rep_socket 100_000;
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ZMQ.Socket.set_send_high_water_mark rep_socket 100_000;
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ZMQ.Socket.set_immediate rep_socket true;
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ZMQ.Socket.set_linger_period rep_socket 600_000 ;
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(** EZFIO Cache *)
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let ezfio_cache =
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@ -630,6 +631,7 @@ let run ?(daemon=true) ezfio_filename =
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List.fold ~init:0 ~f:(fun accu x -> accu + (String.length x)) raw_msg
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in
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let handle = function
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| Message.Error _ -> ()
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| Message.Ezfio ezfio_msg ->
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let result =
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handle_ezfio ezfio_msg
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@ -718,6 +720,7 @@ let run ?(daemon=true) ezfio_filename =
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in
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let handle = function
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| Message.Error _ -> ()
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| Message.Walkers (h,pid,w) ->
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begin
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if (status = Status.Running) then
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@ -1,9 +1,9 @@
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open Core.Std
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let run ~t filename=
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let run ~t ezfio_filename=
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Ezfio.set_file filename;
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Qputils.set_ezfio_filename ezfio_filename;
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if (not (Ezfio.has_simulation_http_server ())) then
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failwith "QMC=Chem is not running"
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@ -13,7 +13,7 @@ let run ~t filename=
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ZMQ.Context.create ()
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in
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Printf.printf "Debugging %s\n%!" filename;
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Printf.printf "Debugging %s\n%!" ezfio_filename;
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let socket =
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ZMQ.Socket.create zmq_context ZMQ.Socket.sub
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in
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@ -70,7 +70,7 @@ let spec =
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empty
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+> flag "t" no_arg
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~doc:"Measure the throughput"
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+> anon ("filename" %: string)
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+> anon ("ezfio_file" %: string)
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let command =
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@ -78,7 +78,7 @@ let command =
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~summary: "Debug ZeroMQ communications"
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~readme:(fun () -> "Gets debug information from the ZMQ debug sockets.")
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spec
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(fun t filename () -> run t filename)
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(fun t ezfio_file () -> run t ezfio_file)
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@ -26,7 +26,7 @@ type field =
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| Ref_energy
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| CI_threshold
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| Time_step
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| DMC_projection_time
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| SRMC_projection_time
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| Jastrow_type
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| Properties
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@ -66,8 +66,8 @@ let get field =
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option_to_string CI_threshold.read CI_threshold.to_string CI_threshold.doc
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| Time_step ->
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option_to_string Time_step.read Time_step.to_string Time_step.doc
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| DMC_projection_time ->
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option_to_string DMC_projection_time.read DMC_projection_time.to_string DMC_projection_time.doc
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| SRMC_projection_time ->
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option_to_string SRMC_projection_time.read SRMC_projection_time.to_string SRMC_projection_time.doc
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| Jastrow_type ->
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option_to_string Jastrow_type.read Jastrow_type.to_string Jastrow_type.doc
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| Properties ->
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@ -116,10 +116,7 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
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in
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(* Open EZFIO *)
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if (not (Sys.file_exists_exn ezfio_filename)) then
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failwith (ezfio_filename^" does not exist");
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Ezfio.set_file ezfio_filename;
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Qputils.set_ezfio_filename ezfio_filename;
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let handle_option (type_conv, write) x =
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let () =
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@ -144,7 +141,7 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
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handle_option Input.Walk_num.(of_int , write) w;
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handle_option Input.Walk_num_tot.(of_int , write) wt;
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handle_option Input.CI_threshold.(of_float , write) n;
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handle_option Input.DMC_projection_time.(of_float , write) p;
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handle_option Input.SRMC_projection_time.(of_float , write) p;
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let fields =
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@ -154,7 +151,7 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
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Method ;
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Sampling ;
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Time_step ;
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DMC_projection_time ;
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SRMC_projection_time ;
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Ref_energy ;
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Walk_num ;
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Walk_num_tot ;
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@ -223,7 +220,7 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
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| Ref_energy -> Ref_energy.(of_string s |> write)
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| Sampling -> Sampling.(of_string s |> write)
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| Time_step -> Time_step.(of_string s |> write)
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| DMC_projection_time -> DMC_projection_time.(of_string s |> write)
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| SRMC_projection_time -> SRMC_projection_time.(of_string s |> write)
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| Walk_num -> Walk_num.(of_string s |> write)
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| Walk_num_tot -> Walk_num_tot.(of_string s |> write)
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| CI_threshold -> CI_threshold.(of_string s |> write)
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@ -297,7 +294,7 @@ let spec =
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+> flag "j" (optional string)
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~doc:("jastrow_type "^Input.Jastrow_type.doc)
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+> flag "p" (optional float)
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~doc:("projection_time "^Input.DMC_projection_time.doc)
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~doc:("projection_time "^Input.SRMC_projection_time.doc)
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+> anon ("ezfio_file" %: string)
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+> anon (maybe ("input" %: string))
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;;
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@ -226,16 +226,17 @@ let run ezfio_filename dataserver =
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ZMQ.Socket.create zmq_context ZMQ.Socket.req
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in
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ZMQ.Socket.connect req_socket dataserver;
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ZMQ.Socket.set_receive_timeout req_socket 180_000;
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ZMQ.Socket.set_receive_timeout req_socket 600_000;
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let dealer_socket =
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ZMQ.Socket.create zmq_context ZMQ.Socket.dealer
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in
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bind_socket "PROXY" dealer_socket "inproc://dealer";
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ZMQ.Socket.set_receive_high_water_mark dealer_socket 100000;
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ZMQ.Socket.set_send_high_water_mark dealer_socket 100000;
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ZMQ.Socket.set_receive_high_water_mark dealer_socket 100_000;
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ZMQ.Socket.set_send_high_water_mark dealer_socket 100_000;
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ZMQ.Socket.set_immediate dealer_socket true;
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ZMQ.Socket.set_linger_period dealer_socket 600_000;
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let fetch_walkers () =
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ZMQ.Socket.send_all req_socket ["get_walkers" ; Int.to_string !walk_num ];
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@ -293,7 +294,7 @@ let run ezfio_filename dataserver =
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let result =
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handle_ezfio ezfio_msg
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in
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ZMQ.Socket.send_all dealer_socket (header @ result) ;
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ZMQ.Socket.send_all dealer_socket (header @ result)
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| Message.GetWalkers n_walks ->
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begin
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if (!walk_num = 0) then
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@ -305,7 +306,8 @@ let run ezfio_filename dataserver =
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walkers := fetch_walkers ();
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end
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| Message.Test ->
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ZMQ.Socket.send_all dealer_socket (header @ [ "OK" ]);
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ZMQ.Socket.send_all dealer_socket (header @ [ "OK" ])
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| Message.Error _ -> ()
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| Message.Register _
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| Message.Unregister _
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| Message.Walkers _
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@ -315,8 +317,8 @@ let run ezfio_filename dataserver =
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end;
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done;
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ZMQ.Socket.set_linger_period dealer_socket 1000 ;
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ZMQ.Socket.close dealer_socket;
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ZMQ.Socket.set_linger_period req_socket 1000 ;
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ZMQ.Socket.close dealer_socket;
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ZMQ.Socket.close req_socket;
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in
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Thread.create f
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@ -330,6 +332,7 @@ let run ezfio_filename dataserver =
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ZMQ.Socket.create zmq_context ZMQ.Socket.dealer
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in
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ZMQ.Socket.connect dealer_socket dataserver;
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ZMQ.Socket.set_linger_period dealer_socket 600_000;
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let proxy_socket =
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ZMQ.Socket.create zmq_context ZMQ.Socket.dealer
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@ -345,6 +348,7 @@ let run ezfio_filename dataserver =
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ZMQ.Socket.set_receive_high_water_mark router_socket 100000;
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ZMQ.Socket.set_send_high_water_mark router_socket 100000;
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ZMQ.Socket.set_immediate router_socket true;
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ZMQ.Socket.set_linger_period router_socket 600_000;
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(* Pull socket for computed data *)
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let push_socket =
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@ -353,6 +357,7 @@ let run ezfio_filename dataserver =
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Printf.sprintf "tcp://%s:%d" dataserver_address (port+2-10)
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||||
in
|
||||
ZMQ.Socket.connect push_socket address;
|
||||
ZMQ.Socket.set_linger_period push_socket 600_000;
|
||||
|
||||
let pull_socket =
|
||||
ZMQ.Socket.create zmq_context ZMQ.Socket.pull
|
||||
@ -380,13 +385,14 @@ let run ezfio_filename dataserver =
|
||||
| Message.GetWalkers _
|
||||
| Message.Ezfio _
|
||||
| Message.Test ->
|
||||
ZMQ.Socket.send_all proxy_socket raw_msg;
|
||||
ZMQ.Socket.send_all proxy_socket raw_msg
|
||||
| Message.Register _
|
||||
| Message.Unregister _ ->
|
||||
ZMQ.Socket.send_all dealer_socket raw_msg;
|
||||
ZMQ.Socket.send_all dealer_socket raw_msg
|
||||
| Message.Walkers (_, _, _)
|
||||
| Message.Property _ ->
|
||||
failwith "Bad message"
|
||||
| Message.Error _ -> ()
|
||||
in handle msg
|
||||
in
|
||||
|
||||
|
||||
@ -2,6 +2,7 @@ open Core.Std
|
||||
|
||||
|
||||
let run ezfio_filename =
|
||||
Qputils.set_ezfio_filename ezfio_filename;
|
||||
let qmcchem_info =
|
||||
Lazy.force Qmcchem_config.qmcchem_info
|
||||
in
|
||||
|
||||
@ -2,7 +2,7 @@ open Core.Std
|
||||
|
||||
let run ?c ?d ~l ezfio_filename =
|
||||
|
||||
Ezfio.set_file ezfio_filename;
|
||||
Qputils.set_ezfio_filename ezfio_filename;
|
||||
|
||||
let input_directory =
|
||||
Lazy.force Md5.input_directory
|
||||
|
||||
@ -164,7 +164,7 @@ let display_summary () =
|
||||
|
||||
let run ?a ?c ?e ?h ?t ?p ezfio_file =
|
||||
|
||||
Ezfio.set_file ezfio_file;
|
||||
Qputils.set_ezfio_filename ezfio_file;
|
||||
let f (x,func) =
|
||||
match x with
|
||||
| Some property -> func property
|
||||
|
||||
@ -143,10 +143,7 @@ let ssh_run host dataserver ezfio_filename =
|
||||
|
||||
let run a d ?q ?s ezfio_filename =
|
||||
|
||||
Ezfio.set_file ezfio_filename;
|
||||
let ezfio_filename =
|
||||
Lazy.force Qputils.ezfio_filename
|
||||
in
|
||||
Qputils.set_ezfio_filename ezfio_filename;
|
||||
|
||||
(* Signal handler to Kill properly all the processes *)
|
||||
let handler s =
|
||||
|
||||
@ -2,7 +2,7 @@ open Core.Std
|
||||
|
||||
|
||||
let run ezfio_filename =
|
||||
Ezfio.set_file ezfio_filename ;
|
||||
Qputils.set_ezfio_filename ezfio_filename;
|
||||
Status.write Status.Stopping
|
||||
|
||||
|
||||
|
||||
@ -9,34 +9,40 @@ let split s =
|
||||
|> Str.split split_re
|
||||
|
||||
|
||||
let set_ezfio_filename ezfio_filename =
|
||||
let () =
|
||||
if (not (Sys.file_exists_exn ezfio_filename)) then
|
||||
failwith (ezfio_filename^" does not exist")
|
||||
in
|
||||
let () =
|
||||
match (Sys.is_directory ezfio_filename) with
|
||||
| `Yes -> Ezfio.set_file ezfio_filename ;
|
||||
| _ -> failwith ("Error : "^ezfio_filename^" is not a directory")
|
||||
in
|
||||
let dir, result =
|
||||
Filename.realpath ezfio_filename
|
||||
|> Filename.split
|
||||
in
|
||||
Unix.chdir dir ;
|
||||
Ezfio.set_file result
|
||||
|
||||
|
||||
let ezfio_filename = lazy (
|
||||
let f =
|
||||
!Ezfio.ezfio_filename
|
||||
in
|
||||
let full_path =
|
||||
begin
|
||||
if f = "EZFIO_File" then
|
||||
match f with
|
||||
| "EZFIO_File" ->
|
||||
begin
|
||||
if (Array.length Sys.argv = 1) then
|
||||
failwith "Error : EZFIO directory not specified on the command line\n";
|
||||
let ezfio_filename = Sys.argv.(1)
|
||||
in
|
||||
let () =
|
||||
match (Sys.is_directory ezfio_filename) with
|
||||
| `Yes -> Ezfio.set_file ezfio_filename ;
|
||||
| _ -> failwith ("Error : "^ezfio_filename^" not found")
|
||||
in ezfio_filename
|
||||
end
|
||||
else
|
||||
f
|
||||
Sys.argv.(1)
|
||||
end
|
||||
| f -> f
|
||||
in
|
||||
let dir, result =
|
||||
Filename.realpath full_path
|
||||
|> Filename.split
|
||||
in
|
||||
Unix.chdir dir;
|
||||
result
|
||||
set_ezfio_filename full_path;
|
||||
!Ezfio.ezfio_filename
|
||||
)
|
||||
|
||||
|
||||
|
||||
@ -235,13 +235,12 @@ BEGIN_PROVIDER [ double precision, E_loc ]
|
||||
E_loc += E_kin_elec(i) + E_pot_elec(i)
|
||||
enddo
|
||||
|
||||
! Avoid divergence of E_loc
|
||||
if (qmc_method == t_DMC) then
|
||||
double precision :: delta_e
|
||||
delta_e = E_loc-E_ref
|
||||
E_loc = E_ref + erf(1.d0/(time_step*delta_e*time_step*delta_e)) * delta_e
|
||||
endif
|
||||
|
||||
! ! Avoid divergence of E_loc
|
||||
! if (qmc_method == t_DMC) then
|
||||
! double precision :: delta_e
|
||||
! delta_e = E_loc-E_ref
|
||||
! E_loc = E_ref + erf(1.d0/(time_step*delta_e*time_step*delta_e)) * delta_e
|
||||
! endif
|
||||
|
||||
E_loc_min = min(E_loc,E_loc_min)
|
||||
E_loc_max = max(E_loc,E_loc_max)
|
||||
|
||||
@ -47,15 +47,15 @@ BEGIN_PROVIDER [ double precision, wf_extension ]
|
||||
SOFT_TOUCH wf_extension_min wf_extension_max
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, dmc_pop_weight ]
|
||||
BEGIN_PROVIDER [ double precision, srmc_pop_weight ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Weight of the DMC population
|
||||
! Weight of the SRMC population
|
||||
END_DOC
|
||||
dmc_pop_weight = pop_weight_mult
|
||||
dmc_pop_weight_min = min(dmc_pop_weight,dmc_pop_weight_min)
|
||||
dmc_pop_weight_max = max(dmc_pop_weight,dmc_pop_weight_max)
|
||||
SOFT_TOUCH dmc_pop_weight_min dmc_pop_weight_max
|
||||
srmc_pop_weight = pop_weight_mult
|
||||
srmc_pop_weight_min = min(srmc_pop_weight,srmc_pop_weight_min)
|
||||
srmc_pop_weight_max = max(srmc_pop_weight,srmc_pop_weight_max)
|
||||
SOFT_TOUCH srmc_pop_weight_min srmc_pop_weight_max
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -24,6 +24,12 @@ t = """
|
||||
$X_block_walk = $X_dmc_block_walk
|
||||
$X_2_block_walk = $X_2_dmc_block_walk
|
||||
endif
|
||||
else if (qmc_method == t_SRMC) then
|
||||
PROVIDE E_loc_srmc_block_walk
|
||||
if (calc_$X) then
|
||||
$X_block_walk = $X_srmc_block_walk
|
||||
$X_2_block_walk = $X_2_srmc_block_walk
|
||||
endif
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -44,13 +44,21 @@ END_SHELL
|
||||
|
||||
real, allocatable :: elec_coord_tmp(:,:,:)
|
||||
integer :: mod_align
|
||||
double precision :: psi_value_save(walk_num)
|
||||
double precision :: psi_value_save_tmp(walk_num)
|
||||
integer :: trapped_walk_tmp(walk_num)
|
||||
double precision :: E_loc_save(walk_num_dmc_max)
|
||||
double precision :: E_loc_save_tmp(walk_num_dmc_max)
|
||||
double precision :: psi_value_save(walk_num_dmc_max)
|
||||
double precision :: psi_value_save_tmp(walk_num_dmc_max)
|
||||
double precision :: dmc_weight(walk_num_dmc_max)
|
||||
integer :: trapped_walk_tmp(walk_num_dmc_max)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: E_loc_save
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: E_loc_save_tmp
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dmc_weight
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_value_save
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: psi_value_save_tmp
|
||||
allocate ( elec_coord_tmp(mod_align(elec_num+1),3,walk_num) )
|
||||
allocate ( elec_coord_tmp(mod_align(elec_num+1),3,walk_num_dmc_max) )
|
||||
psi_value_save = 0.d0
|
||||
psi_value_save_tmp = 0.d0
|
||||
dmc_weight = 1.d0
|
||||
|
||||
! Initialization
|
||||
if (vmc_algo /= t_Brownian) then
|
||||
@ -71,8 +79,6 @@ t = """
|
||||
$X_2_dmc_block_walk = 0.d0
|
||||
!DIR$ VECTOR ALIGNED
|
||||
$X_2_dmc_block_walk_kahan = 0.d0
|
||||
$X_min = huge(1.)
|
||||
$X_max =-huge(1.)
|
||||
endif
|
||||
"""
|
||||
for p in properties:
|
||||
@ -88,35 +94,79 @@ END_SHELL
|
||||
|
||||
block_weight = 0.d0
|
||||
|
||||
real, external :: accep_rate
|
||||
double precision :: delta, thr, E0
|
||||
|
||||
thr = 2.d0/time_step_sq
|
||||
E0 = E_ref
|
||||
|
||||
|
||||
do while (loop)
|
||||
|
||||
! Every walker makes a step
|
||||
do i_walk=1,walk_num
|
||||
do i_walk=1,walk_num_dmc
|
||||
integer :: i,j,l
|
||||
do l=1,3
|
||||
do i=1,elec_num+1
|
||||
elec_coord(i,l) = elec_coord_full(i,l,i_walk)
|
||||
elec_coord(i,l) = elec_coord_full_dmc(i,l,i_walk)
|
||||
enddo
|
||||
enddo
|
||||
TOUCH elec_coord
|
||||
|
||||
double precision :: p,q
|
||||
real :: delta_x
|
||||
logical :: accepted
|
||||
call brownian_step(p,q,accepted,delta_x)
|
||||
if (accepted) then
|
||||
trapped_walk(i_walk) = 0
|
||||
else
|
||||
trapped_walk(i_walk) += 1
|
||||
endif
|
||||
|
||||
if ( (trapped_walk(i_walk) < trapped_walk_max).and. &
|
||||
(psi_value * psi_value_save(i_walk) >= 0.d0) ) then
|
||||
delta = ((E_loc+E_loc_save(i_walk))*0.5d0 - E0) * p
|
||||
if ( delta > thr ) then
|
||||
dmc_weight(i_walk) = dexp(-dtime_step*thr)
|
||||
else if ( delta < -thr ) then
|
||||
dmc_weight(i_walk) = dexp(dtime_step*thr)
|
||||
else
|
||||
dmc_weight(i_walk) = dexp(-dtime_step*delta)
|
||||
endif
|
||||
else
|
||||
dmc_weight(i_walk) = 0.d0
|
||||
trapped_walk(i_walk) = 0
|
||||
endif
|
||||
|
||||
elec_coord(elec_num+1,1) += p*time_step
|
||||
elec_coord(elec_num+1,2) = E_loc
|
||||
elec_coord(elec_num+1,3) = dmc_weight(i_walk)
|
||||
do l=1,3
|
||||
do i=1,elec_num+1
|
||||
elec_coord_full_dmc(i,l,i_walk) = elec_coord(i,l)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
psi_value_save(i_walk) = psi_value
|
||||
E_loc_save(i_walk) = E_loc
|
||||
|
||||
BEGIN_SHELL [ /usr/bin/python ]
|
||||
from properties import *
|
||||
t = """
|
||||
if (calc_$X) then
|
||||
! Kahan's summation algorithm to compute these sums reducing the rounding error:
|
||||
! $X_dmc_block_walk += $X * pop_weight_mult
|
||||
! $X_2_dmc_block_walk += $X_2 * pop_weight_mult
|
||||
! $X_dmc_block_walk += $X * dmc_weight(i_walk)
|
||||
! $X_2_dmc_block_walk += $X_2 * dmc_weight(i_walk)
|
||||
! see http://en.wikipedia.org/wiki/Kahan_summation_algorithm
|
||||
|
||||
$X_dmc_block_walk_kahan($D2 3) = $X * pop_weight_mult - $X_dmc_block_walk_kahan($D2 1)
|
||||
$X_dmc_block_walk_kahan($D2 3) = $X * dmc_weight(i_walk) - $X_dmc_block_walk_kahan($D2 1)
|
||||
$X_dmc_block_walk_kahan($D2 2) = $X_dmc_block_walk $D1 + $X_dmc_block_walk_kahan($D2 3)
|
||||
$X_dmc_block_walk_kahan($D2 1) = ($X_dmc_block_walk_kahan($D2 2) - $X_dmc_block_walk $D1 ) &
|
||||
- $X_dmc_block_walk_kahan($D2 3)
|
||||
$X_dmc_block_walk $D1 = $X_dmc_block_walk_kahan($D2 2)
|
||||
|
||||
|
||||
$X_2_dmc_block_walk_kahan($D2 3) = $X_2 * pop_weight_mult - $X_2_dmc_block_walk_kahan($D2 1)
|
||||
$X_2_dmc_block_walk_kahan($D2 3) = $X_2 * dmc_weight(i_walk) - $X_2_dmc_block_walk_kahan($D2 1)
|
||||
$X_2_dmc_block_walk_kahan($D2 2) = $X_2_dmc_block_walk $D1 + $X_2_dmc_block_walk_kahan($D2 3)
|
||||
$X_2_dmc_block_walk_kahan($D2 1) = ($X_2_dmc_block_walk_kahan($D2 2) - $X_2_dmc_block_walk $D1 ) &
|
||||
- $X_2_dmc_block_walk_kahan($D2 3)
|
||||
@ -135,92 +185,59 @@ for p in properties:
|
||||
END_SHELL
|
||||
|
||||
|
||||
double precision :: p,q
|
||||
real :: delta_x
|
||||
logical :: accepted
|
||||
call brownian_step(p,q,accepted,delta_x)
|
||||
if (accepted) then
|
||||
trapped_walk(i_walk) = 0
|
||||
else
|
||||
trapped_walk(i_walk) += 1
|
||||
endif
|
||||
|
||||
if ( (trapped_walk(i_walk) < trapped_walk_max).and. &
|
||||
(psi_value * psi_value_save(i_walk) >= 0.d0) ) then
|
||||
dmc_weight(i_walk) = dexp(dtime_step*(E_ref - E_loc))
|
||||
else
|
||||
dmc_weight(i_walk) = 0.d0
|
||||
trapped_walk(i_walk) = 0
|
||||
endif
|
||||
|
||||
elec_coord(elec_num+1,1) += p*time_step
|
||||
elec_coord(elec_num+1,2) = E_loc
|
||||
elec_coord(elec_num+1,3) = dmc_weight(i_walk)
|
||||
do l=1,3
|
||||
do i=1,elec_num+1
|
||||
elec_coord_full(i,l,i_walk) = elec_coord(i,l)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
psi_value_save(i_walk) = psi_value
|
||||
block_weight += dmc_weight(i_walk)
|
||||
|
||||
enddo
|
||||
|
||||
! Move to the next projection step
|
||||
if (dmc_projection > 0) then
|
||||
dmc_projection_step = mod(dmc_projection_step,dmc_projection)+1
|
||||
else
|
||||
dmc_projection_step = 1
|
||||
endif
|
||||
|
||||
! Eventually, recompute the weight of the population
|
||||
if (dmc_projection_step == 1) then
|
||||
pop_weight_mult = 1.d0
|
||||
do k=1,dmc_projection
|
||||
pop_weight_mult *= pop_weight(k)
|
||||
enddo
|
||||
endif
|
||||
|
||||
! Remove contribution of the old value of the weight at the new
|
||||
! projection step
|
||||
pop_weight_mult *= 1.d0/pop_weight(dmc_projection_step)
|
||||
|
||||
! Compute the new weight of the population
|
||||
! Population control
|
||||
double precision :: sum_weight
|
||||
sum_weight = 0.d0
|
||||
do k=1,walk_num
|
||||
do k=1,walk_num_dmc
|
||||
sum_weight += dmc_weight(k)
|
||||
enddo
|
||||
pop_weight(dmc_projection_step) = sum_weight/dble(walk_num)
|
||||
E0 = E_ref - log(real(walk_num_dmc)/real(walk_num)) * 0.1d0/dtime_step
|
||||
|
||||
! Update the running population weight
|
||||
pop_weight_mult *= pop_weight(dmc_projection_step)
|
||||
! Branching
|
||||
integer :: ipos(walk_num_dmc_max), walk_num_dmc_new
|
||||
double precision, external :: qmc_ranf
|
||||
double precision :: r
|
||||
|
||||
block_weight += pop_weight_mult * dble(walk_num)
|
||||
|
||||
! Reconfiguration
|
||||
integer :: ipos(walk_num)
|
||||
|
||||
call reconfigure(ipos,dmc_weight)
|
||||
|
||||
do k=1,walk_num
|
||||
do k=1,walk_num_dmc
|
||||
do l=1,3
|
||||
do i=1,elec_num+1
|
||||
elec_coord_tmp(i,l,k) = elec_coord_full(i,l,k)
|
||||
elec_coord_tmp(i,l,k) = elec_coord_full_dmc(i,l,k)
|
||||
enddo
|
||||
enddo
|
||||
psi_value_save_tmp(k) = psi_value_save(k)
|
||||
E_loc_save_tmp(k) = E_loc_save(k)
|
||||
trapped_walk_tmp(k) = trapped_walk(k)
|
||||
ipos(k) = k
|
||||
enddo
|
||||
|
||||
do k=1,walk_num_dmc
|
||||
r = qmc_ranf()
|
||||
if (dmc_weight(k) > 1.d0) then
|
||||
if ( 1.d0+r < dmc_weight(k) ) then
|
||||
walk_num_dmc = walk_num_dmc+1
|
||||
ipos(walk_num_dmc) = k
|
||||
endif
|
||||
else
|
||||
if ( r > dmc_weight(k) ) then
|
||||
ipos(k) = ipos(walk_num_dmc)
|
||||
walk_num_dmc = walk_num_dmc-1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
integer :: ipm
|
||||
do k=1,walk_num
|
||||
do k=1,walk_num_dmc
|
||||
ipm = ipos(k)
|
||||
do l=1,3
|
||||
do i=1,elec_num+1
|
||||
elec_coord_full(i,l,k) = elec_coord_tmp(i,l,ipm)
|
||||
elec_coord_full_dmc(i,l,k) = elec_coord_tmp(i,l,ipm)
|
||||
enddo
|
||||
enddo
|
||||
E_loc_save(k) = E_loc_save_tmp(ipm)
|
||||
psi_value_save(k) = psi_value_save_tmp(ipm)
|
||||
trapped_walk(k) = trapped_walk_tmp(ipm)
|
||||
enddo
|
||||
@ -237,7 +254,7 @@ END_SHELL
|
||||
cpu2 = cpu1
|
||||
endif
|
||||
|
||||
SOFT_TOUCH elec_coord_full psi_value psi_grad_psi_inv_x psi_grad_psi_inv_y psi_grad_psi_inv_z elec_coord pop_weight_mult
|
||||
SOFT_TOUCH elec_coord_full_dmc psi_value psi_grad_psi_inv_x psi_grad_psi_inv_y psi_grad_psi_inv_z elec_coord
|
||||
|
||||
enddo
|
||||
|
||||
@ -259,6 +276,22 @@ END_SHELL
|
||||
|
||||
deallocate ( elec_coord_tmp )
|
||||
|
||||
do k=1,min(walk_num,walk_num_dmc)
|
||||
do l=1,3
|
||||
do i=1,elec_num+1
|
||||
elec_coord_full(i,l,k) = elec_coord_full_dmc(i,l,k)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
do k=walk_num_dmc+1,walk_num
|
||||
do l=1,3
|
||||
do i=1,elec_num+1
|
||||
elec_coord_full(i,l,k) = elec_coord_full_dmc(i,l,mod(k,walk_num_dmc)+1)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
SOFT_TOUCH elec_coord_full
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -271,36 +304,7 @@ BEGIN_PROVIDER [ double precision, E_ref ]
|
||||
call get_simulation_E_ref(E_ref)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pop_weight_mult ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Population weight of DMC
|
||||
END_DOC
|
||||
pop_weight_mult = pop_weight(dmc_projection)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, dmc_projection ]
|
||||
&BEGIN_PROVIDER [ integer, dmc_projection_step ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of projection steps for SRMC
|
||||
END_DOC
|
||||
real :: dmc_projection_time
|
||||
dmc_projection_time = 1.
|
||||
call get_simulation_dmc_projection_time(dmc_projection_time)
|
||||
dmc_projection = int( dmc_projection_time/time_step)
|
||||
dmc_projection_step = 0
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pop_weight, (0:dmc_projection+1) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Population weight of DMC
|
||||
END_DOC
|
||||
pop_weight = 1.d0
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, trapped_walk, (walk_num_8) ]
|
||||
BEGIN_PROVIDER [ integer, trapped_walk, (walk_num_dmc_max) ]
|
||||
&BEGIN_PROVIDER [ integer, trapped_walk_max ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -311,13 +315,36 @@ END_PROVIDER
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, dmc_weight, (walk_num_8) ]
|
||||
BEGIN_PROVIDER [ integer, walk_num_dmc ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Weight of the walkers in the DMC algorithm: exp(-time_step*(E_loc-E_ref))
|
||||
! Current number of walkers in DMC
|
||||
END_DOC
|
||||
!DIR$ VECTOR ALIGNED
|
||||
dmc_weight = 1.d0
|
||||
walk_num_dmc = walk_num
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, walk_num_dmc_max ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Max number of walkers in DMC
|
||||
END_DOC
|
||||
walk_num_dmc_max = 3 * walk_num
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ real, elec_coord_full_dmc, (elec_num+1,3,walk_num_dmc_max)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! DMC population
|
||||
END_DOC
|
||||
integer :: i,k,l
|
||||
do k=1,walk_num
|
||||
do l=1,3
|
||||
do i=1,elec_num+1
|
||||
elec_coord_full_dmc(i,l,k) = elec_coord_full(i,l,k)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -69,11 +69,11 @@ BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_to_dataserver_socket ]
|
||||
endif
|
||||
integer :: i
|
||||
i=4
|
||||
rc = f77_zmq_setsockopt(zmq_to_dataserver_socket, ZMQ_SNDTIMEO, 120000, i)
|
||||
rc = f77_zmq_setsockopt(zmq_to_dataserver_socket, ZMQ_SNDTIMEO, 600000, i)
|
||||
if (rc /= 0) then
|
||||
call abrt(irp_here, 'Unable to set send timout in zmq_to_dataserver_socket')
|
||||
endif
|
||||
rc = f77_zmq_setsockopt(zmq_to_dataserver_socket, ZMQ_RCVTIMEO, 120000, i)
|
||||
rc = f77_zmq_setsockopt(zmq_to_dataserver_socket, ZMQ_RCVTIMEO, 600000, i)
|
||||
if (rc /= 0) then
|
||||
call abrt(irp_here, 'Unable to set recv timout in zmq_to_dataserver_socket')
|
||||
endif
|
||||
@ -108,6 +108,7 @@ BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_socket_push ]
|
||||
character*(8), external :: zmq_port
|
||||
zmq_socket_push = f77_zmq_socket(zmq_context, ZMQ_PUSH)
|
||||
address = trim(dataserver_address)//':'//zmq_port(2)
|
||||
rc = f77_zmq_setsockopt(zmq_socket_push,ZMQ_LINGER,600000,4)
|
||||
rc = f77_zmq_connect(zmq_socket_push, trim(address))
|
||||
if (rc /= 0) then
|
||||
call abrt(irp_here, 'Unable to connect zmq_socket_push')
|
||||
|
||||
@ -36,7 +36,7 @@ data = [ \
|
||||
("simulation_equilibration" , "logical" , "" ),
|
||||
("simulation_block_time" , "integer" , "" ),
|
||||
("simulation_time_step" , "real" , "" ),
|
||||
("simulation_dmc_projection_time" , "real" , "" ),
|
||||
("simulation_srmc_projection_time" , "real" , "" ),
|
||||
("simulation_method" , "character*(32)", "" ),
|
||||
("simulation_save_data" , "logical" , "" ),
|
||||
("simulation_print_level" , "integer" , "" ),
|
||||
|
||||
@ -148,7 +148,7 @@ BEGIN_PROVIDER [ integer, qmc_method ]
|
||||
implicit none
|
||||
include 'types.F'
|
||||
BEGIN_DOC
|
||||
! qmc_method : Calculation method. Can be t_VMC, t_DMC
|
||||
! qmc_method : Calculation method. Can be t_VMC, t_DMC, t_SRMC
|
||||
END_DOC
|
||||
character*(32) :: method
|
||||
method = types(t_VMC)
|
||||
@ -158,8 +158,10 @@ BEGIN_PROVIDER [ integer, qmc_method ]
|
||||
qmc_method = t_VMC
|
||||
else if (method == types(t_DMC)) then
|
||||
qmc_method = t_DMC
|
||||
else if (method == types(t_SRMC)) then
|
||||
qmc_method = t_SRMC
|
||||
else
|
||||
call abrt(irp_here, 'Method should be ( VMC | DMC )')
|
||||
call abrt(irp_here, 'Method should be ( VMC | DMC | SRMC )')
|
||||
endif
|
||||
|
||||
call cinfo(irp_here,'qmc_method',trim(method))
|
||||
@ -276,12 +278,15 @@ BEGIN_PROVIDER [ integer, vmc_algo ]
|
||||
else if (Sampling == types(t_Langevin)) then
|
||||
vmc_algo = t_Langevin
|
||||
if (qmc_method == t_DMC) then
|
||||
vmc_algo = t_Brownian
|
||||
stop 'Langevin incompatible with DMC'
|
||||
endif
|
||||
if (qmc_method == t_SRMC) then
|
||||
stop 'Langevin incompatible with SRMC'
|
||||
endif
|
||||
else if (Sampling == types(t_MTM)) then
|
||||
vmc_algo = t_MTM
|
||||
else
|
||||
call abrt(irp_here,'Sampling should be (Brownian|Langevin|MTM|Read)')
|
||||
call abrt(irp_here,'Sampling should be (Brownian|Langevin)')
|
||||
endif
|
||||
call cinfo(irp_here,'Sampling',Sampling)
|
||||
|
||||
|
||||
@ -5,6 +5,7 @@
|
||||
|
||||
integer, parameter :: t_VMC = 7
|
||||
integer, parameter :: t_DMC = 8
|
||||
integer, parameter :: t_SRMC = 9
|
||||
|
||||
integer, parameter :: t_Simple = 11
|
||||
integer, parameter :: t_None = 12
|
||||
@ -24,7 +25,7 @@
|
||||
' ', &
|
||||
'VMC ', &
|
||||
'DMC ', &
|
||||
' ', &
|
||||
'SRMC ', &
|
||||
' ', &
|
||||
'Simple ', &
|
||||
'None ', &
|
||||
|
||||
Loading…
Reference in New Issue
Block a user