mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-07 22:53:39 +01:00
807 lines
20 KiB
OCaml
807 lines
20 KiB
OCaml
open Core
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open Qptypes
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type t =
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{ property : Property.t ;
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data : Block.t list;
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}
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module Average = struct
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include Sample
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end
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module Error = struct
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include Sample
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end
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module Variance = struct
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include Sample
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end
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module Skewness: sig
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type t
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val to_float : t -> float
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val of_float : float -> t
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val to_string : t -> string
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end = struct
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type t = float
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let to_string = Float.to_string
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let to_float x = x
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let of_float x = x
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end
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module Kurtosis: sig
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type t
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val to_float : t -> float
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val of_float : float -> t
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val to_string : t -> string
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end = struct
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type t = float
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let to_string = Float.to_string
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let to_float x = x
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let of_float x = x
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end
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module GaussianDist: sig
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type t
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val create : mu:Average.t -> sigma2:Variance.t -> t
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val eval : g:t -> x:float -> float
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end = struct
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type t = { mu: Average.t ; sigma2: Variance.t }
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let create ~mu ~sigma2 =
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{ mu ; sigma2 }
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let eval ~g ~x =
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let { mu ; sigma2 } =
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g
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in
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let mu =
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Average.to_float mu
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and sigma2 =
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Variance.to_float sigma2
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in
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let x2 =
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(x -. mu) *. ( x -. mu) /. sigma2
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in
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let pi =
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Float.acos (-1.)
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in
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let c =
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1. /. (sqrt (sigma2 *. (pi +. pi)))
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in
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c *. exp ( -0.5 *. x2)
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end
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(** Build from raw data. Range values are given in percent. *)
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let of_raw_data ?(locked=true) ~range property =
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let data =
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Block.raw_data ~locked ()
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|> List.filter ~f:(fun x -> x.Block.property = property)
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in
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let data_in_range rmin rmax =
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let total_weight =
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List.fold_left data ~init:0. ~f:(fun accu x ->
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(Weight.to_float x.Block.weight) +. accu
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)
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in
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let wmin, wmax =
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rmin *. total_weight *. 0.01,
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rmax *. total_weight *. 0.01
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in
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let (_, new_data) =
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List.fold_left data ~init:(0.,[]) ~f:(fun (wsum, l) x ->
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if (wsum > wmax) then
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(wsum,l)
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else
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begin
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let wsum_new =
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wsum +. (Weight.to_float x.Block.weight)
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in
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if (wsum_new > wmin) then
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(wsum_new, x::l)
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else
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(wsum_new, l)
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end
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)
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in
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List.rev new_data
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in
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let result =
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match range with
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| (0.,100.) -> { property ; data }
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| (rmin,rmax) -> { property ; data=data_in_range rmin rmax }
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in
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result
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(** Compute average *)
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let average { property ; data } =
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if Property.is_scalar property then
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let (num,denom) =
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List.fold ~init:(0., 0.) ~f:(fun (an, ad) x ->
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let num =
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(Weight.to_float x.Block.weight) *. (Sample.to_float x.Block.value)
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and den =
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(Weight.to_float x.Block.weight)
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in (an +. num, ad +. den)
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) data
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in
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num /. denom
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|> Average.of_float
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else
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let dim =
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match data with
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| [] -> 1
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| x :: tl -> Sample.dimension x.Block.value
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in
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let (num,denom) =
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List.fold ~init:(Array.create ~len:dim 0. , 0.) ~f:(fun (an, ad) x ->
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let num =
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Array.map (Sample.to_float_array x.Block.value) ~f:(fun y ->
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(Weight.to_float x.Block.weight) *. y)
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and den = (Weight.to_float x.Block.weight)
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in (
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Array.mapi an ~f:(fun i y -> y +. num.(i)) ,
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ad +. den)
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) data
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in
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let denom_inv =
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1. /. denom
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in
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Array.map num ~f:(fun x -> x *. denom_inv)
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|> Average.of_float_array ~dim
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(** Compute sum (for CPU/Wall time) *)
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let sum { property ; data } =
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List.fold data ~init:0. ~f:(fun accu x ->
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let num = (Weight.to_float x.Block.weight) *. (Sample.to_float x.Block.value)
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in accu +. num
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)
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(** Calculation of the average and error bar *)
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let ave_error { property ; data } =
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let rec loop ~sum ~avsq ~ansum ~avsum ~n ?idx = function
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| [] ->
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begin
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if (n > 0.) then
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( Average.of_float (sum /. ansum),
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Some (Error.of_float (sqrt ( Float.abs ( avsq /.( ansum *. n)))) ))
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else
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( Average.of_float (sum /. ansum), None)
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end
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| (x,w) :: tail ->
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begin
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let avcu0 =
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avsum /. ansum
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in
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let xw =
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x *. w
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in
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let ansum, avsum, sum =
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ansum +. w ,
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avsum +. xw ,
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sum +. xw
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in
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loop tail
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~sum:sum
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~avsq:(avsq +. (1. -. (w /. ansum)) *. (x -. avcu0)
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*. (x -. avcu0) *. w)
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~avsum:avsum
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~ansum:ansum
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~n:(n +. 1.)
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end
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in
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let ave_error_scalar = function
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| [] -> (Average.of_float 0., None)
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| (x,w) :: tail ->
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loop tail
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~sum:(x *. w)
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~avsq:0.
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~ansum:w
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~avsum:(x *. w)
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~n:0.
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in
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if (Property.is_scalar property) then
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List.map data ~f:(fun x ->
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(Sample.to_float x.Block.value,
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Weight.to_float x.Block.weight)
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)
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|> ave_error_scalar
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else
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match data with
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| [] -> (Average.of_float 0., None)
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| head::tail as list_of_samples ->
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let dim =
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head.Block.value
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|> Sample.dimension
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in
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let result =
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Array.init dim ~f:(fun idx ->
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List.map list_of_samples ~f:(fun x ->
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(Sample.to_float ~idx x.Block.value,
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Weight.to_float x.Block.weight)
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)
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|> ave_error_scalar
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)
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in
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( Array.map result ~f:(fun (x,_) -> Average.to_float x)
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|> Average.of_float_array ~dim ,
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if (Array.length result < 2) then
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None
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else
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Some (Array.map result ~f:(function
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| (_,Some y) -> Error.to_float y
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| (_,None) -> 0.)
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|> Average.of_float_array ~dim)
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)
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(** Fold function for block values *)
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let fold_blocks ~f { property ; data } =
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let init = match List.hd data with
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| None -> 0.
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| Some block -> Sample.to_float block.Block.value
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in
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List.fold_left data ~init:init ~f:(fun accu block ->
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let x = Sample.to_float block.Block.value
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in f accu x
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)
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(** Convergence plot *)
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let convergence { property ; data } =
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let rec loop ~sum ~avsq ~ansum ~avsum ~n ~accu = function
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| [] -> List.rev accu
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| head :: tail ->
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begin
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let x = Sample.to_float head.Block.value
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and w = Weight.to_float head.Block.weight
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and avcu0 = avsum /. ansum
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in
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let xw = x *. w
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in
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let ansum = ansum +. w
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and avsum = avsum +. xw
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and sum = sum +. xw
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in
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let accu =
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if (n > 0.) then
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(sum /. ansum, sqrt ( Float.abs ( avsq /.( ansum *. n))))::accu
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else
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(sum /. ansum, 0.)::accu
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in
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loop tail
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~sum:sum
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~avsq:(avsq +. (1. -. (w /. ansum)) *. (x -. avcu0)
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*. (x -. avcu0) *. w)
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~avsum:avsum
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~ansum:ansum
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~n:(n +. 1.)
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~accu:accu
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end
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in
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match data with
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| [] -> []
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| head :: tail ->
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begin
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let x = Sample.to_float head.Block.value
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and w = Weight.to_float head.Block.weight
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in
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let s = x *. w in
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loop tail
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~sum:s
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~avsq:0.
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~ansum:w
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~avsum:s
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~n:0.
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~accu:[ (s /. w, 0.) ]
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end
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let rev_convergence { property ; data } =
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let p = { property=property ; data = List.rev data } in
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convergence p
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|> List.rev
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(** Min and max of block *)
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let min_block =
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fold_blocks ~f:(fun accu x ->
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if (x < accu) then x
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else accu
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)
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let max_block =
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fold_blocks ~f:(fun accu x ->
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if (x > accu) then x
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else accu
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)
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(** Create a hash table for merging *)
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let create_hash ~hashable ~create_key ?(update_block_id=(fun x->x))
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?(update_value=(fun wc vc wb vb sw -> (wc *. vc +. wb *. vb) /. sw) )
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?(update_weight=(fun wc wb -> wc +. wb) ) t =
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let table = Hashtbl.create ~hashable:hashable ()
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in
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List.iter t.data ~f:(fun block ->
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let key = create_key block
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in
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let open Block in
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Hashtbl.change table key (function
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| Some current ->
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let wc, wb =
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Weight.to_float current.weight,
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Weight.to_float block.weight
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in
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let sw =
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update_weight wc wb
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in
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if (Property.is_scalar current.property) then
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let vc, vb =
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Sample.to_float current.value,
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Sample.to_float block.value
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in Some
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{ property = current.property ;
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weight = Weight.of_float sw ;
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value = Sample.of_float (update_value wc vc wb vb sw);
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block_id = update_block_id block.block_id;
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pid = block.pid ;
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compute_node = block.compute_node;
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}
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else
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let vc, vb =
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Sample.to_float_array current.value,
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Sample.to_float_array block.value
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and dim =
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Sample.dimension current.value
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in Some
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{ property = current.property ;
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weight = Weight.of_float sw ;
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value =
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Array.init dim ~f:(fun i -> update_value wc vc.(i) wb vb.(i) sw)
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|> Sample.of_float_array ~dim ;
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block_id = update_block_id block.block_id;
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pid = block.pid ;
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compute_node = block.compute_node;
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}
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| None -> Some
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{ property = block.property ;
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weight = block.weight;
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value = block.value ;
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block_id = update_block_id block.block_id;
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pid = block.pid ;
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compute_node = block.compute_node;
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}
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)
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);
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table
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(** Genergic merge function *)
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let merge ~hashable ~create_key ?update_block_id ?update_value ?update_weight t =
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let table = create_hash ~hashable ~create_key ?update_block_id ?update_value ?update_weight t
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in
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{ property = t.property ;
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data = Hashtbl.to_alist table
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|> List.sort ~cmp:(fun x y ->
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if (x>y) then 1
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else if (x<y) then -1
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else 0)
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|> List.map ~f:(fun (x,y) -> y)
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}
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(** Merge per block id *)
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let merge_per_block_id =
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merge
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~hashable:Int.hashable
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~create_key:(fun block -> Block_id.to_int block.Block.block_id)
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(** Merge per compute_node *)
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let merge_per_compute_node =
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merge
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~hashable:String.hashable
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~create_key:(fun block ->
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Printf.sprintf "%s"
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(Compute_node.to_string block.Block.compute_node) )
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(** Merge per Compute_node and PID *)
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let merge_per_compute_node_and_pid =
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merge
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~hashable:String.hashable
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~create_key:(fun block ->
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Printf.sprintf "%s %10.10d"
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(Compute_node.to_string block.Block.compute_node)
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(Pid.to_int block.Block.pid) )
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(** Merge per Compute_node and BlockId *)
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let merge_per_compute_node_and_block_id =
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merge
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~hashable:String.hashable
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~create_key:(fun block ->
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Printf.sprintf "%s %10.10d"
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(Compute_node.to_string block.Block.compute_node)
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(Block_id.to_int block.Block.block_id) )
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(** Create float, variable operators *)
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let one_variable_operator ~update_value p f =
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merge
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~update_value
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~hashable:String.hashable
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~create_key:(fun block ->
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Printf.sprintf "%s %10.10d %10.10d"
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(Compute_node.to_string block.Block.compute_node)
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(Block_id.to_int block.Block.block_id)
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(Pid.to_int block.Block.pid) )
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~update_weight:(fun wc wb -> wc )
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p
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let ( +@ ) p f = one_variable_operator p f
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~update_value: (fun wc vc wb vb sw -> f +. (wc *. vc +. wb *. vb) /. sw)
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let ( *@ ) p f = one_variable_operator p f
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~update_value: (fun wc vc wb vb sw -> f *. (wc *. vc +. wb *. vb) /. sw)
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let ( -@ ) p f = one_variable_operator p f
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~update_value: (fun wc vc wb vb sw -> (wc *. vc +. wb *. vb) /. sw -. f)
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let ( /@ ) p f = one_variable_operator p f
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~update_value: (fun wc vc wb vb sw -> (wc *. vc +. wb *. vb) /. sw /. f)
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(** Create two variable operators *)
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let two_variable_operator ~update_value p1 p2 =
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merge
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~update_value
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~hashable:String.hashable
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~create_key:(fun block ->
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Printf.sprintf "%s %10.10d %10.10d"
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(Compute_node.to_string block.Block.compute_node)
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(Block_id.to_int block.Block.block_id)
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(Pid.to_int block.Block.pid) )
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~update_weight:(fun wc wb -> wc )
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{ property = p1.property ;
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data = List.concat [ p1.data ; p2.data ] }
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let ( +! ) = two_variable_operator
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~update_value: (fun wc vc wb vb sw -> (vc +. vb) )
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let ( *! ) = two_variable_operator
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~update_value: (fun wc vc wb vb sw -> (vc *. vb) )
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let ( -! ) = two_variable_operator
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~update_value: (fun wc vc wb vb sw -> (vc -. vb) )
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let ( /! ) = two_variable_operator
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~update_value: (fun wc vc wb vb sw -> (vc /. vb) )
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(** Merge two consecutive blocks *)
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let compress =
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merge
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~hashable:String.hashable
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~create_key:(fun block ->
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Printf.sprintf "%s %10.10d" (Compute_node.to_string block.Block.compute_node)
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(((Block_id.to_int block.Block.block_id)+1)/2))
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~update_block_id:(fun block_id ->
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((Block_id.to_int block_id)+1)/2
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|> Block_id.of_int )
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(** Last value on each compute node (for wall_time) *)
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let max_value_per_compute_node t =
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let table = Hashtbl.create ~hashable:String.hashable ()
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in
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let create_key block =
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Printf.sprintf "%s %10.10d"
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(Compute_node.to_string block.Block.compute_node)
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(Pid.to_int block.Block.pid)
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in
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List.iter t.data ~f:(fun block ->
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let key = create_key block
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in
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let open Block in
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Hashtbl.change table key (function
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| Some current ->
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let vc = Sample.to_float current.value
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and vb = Sample.to_float block.value
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in
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if (vc > vb) then
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Some current
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else
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Some block
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| None -> Some block
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)
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);
|
|
{ property = t.property ;
|
|
data = Hashtbl.to_alist table
|
|
|> List.sort ~cmp:(fun x y ->
|
|
if (x>y) then 1
|
|
else if (x<y) then -1
|
|
else 0)
|
|
|> List.map ~f:(fun (x,y) -> y)
|
|
}
|
|
|
|
|
|
|
|
|
|
(** String representation *)
|
|
let to_string p =
|
|
match p.property with
|
|
| Property.Cpu -> Printf.sprintf "%s" (Time.Span.to_string (Time.Span.of_sec (sum p)))
|
|
| Property.Wall -> Printf.sprintf "%s" (Time.Span.to_string (Time.Span.of_sec (sum (max_value_per_compute_node p))))
|
|
| Property.Accep -> Printf.sprintf "%16.10f" (average p |> Average.to_float)
|
|
| _ ->
|
|
begin
|
|
if Property.is_scalar p.property then
|
|
match ave_error p with
|
|
| (ave, Some error) ->
|
|
let (ave, error) =
|
|
Average.to_float ave,
|
|
Error.to_float error
|
|
in
|
|
Printf.sprintf "%16.10f +/- %16.10f" ave error
|
|
| (ave, None) ->
|
|
let ave =
|
|
Average.to_float ave
|
|
in
|
|
Printf.sprintf "%16.10f" ave
|
|
else
|
|
match ave_error p with
|
|
| (ave, Some error) ->
|
|
let idxmax =
|
|
Average.dimension ave
|
|
in
|
|
let rec f accu idx =
|
|
if (idx < idxmax) then
|
|
let (ave, error) =
|
|
Average.to_float ~idx ave,
|
|
Error.to_float ~idx error
|
|
in
|
|
let s =
|
|
Printf.sprintf "%8d : %16.10f +/- %16.10f ;\n" (idx+1) ave error
|
|
in
|
|
f (accu ^ s) (idx+1)
|
|
else
|
|
accu
|
|
in
|
|
(f "[ \n" 0) ^ " ]"
|
|
| (ave, None) ->
|
|
Average.to_float ave
|
|
|> Printf.sprintf "%16.10f"
|
|
end
|
|
|
|
|
|
|
|
|
|
(** Compress block files : Merge all the blocks computed on the same host *)
|
|
let compress_files () =
|
|
|
|
Block._raw_data := None;
|
|
|
|
let properties =
|
|
Lazy.force Block.properties
|
|
in
|
|
|
|
(* Create temporary file *)
|
|
let dir_name =
|
|
Block.dir_name
|
|
in
|
|
|
|
let dir_name =
|
|
Lazy.force dir_name
|
|
in
|
|
let files =
|
|
Sys.ls_dir dir_name
|
|
|> List.filter ~f:(fun x ->
|
|
match String.substr_index ~pattern:"locked" x with
|
|
| Some x -> false
|
|
| None -> true
|
|
)
|
|
|> List.map ~f:(fun x -> dir_name^x)
|
|
in
|
|
|
|
let out_channel_dir =
|
|
Filename.temp_dir ~in_dir:(!Ezfio.ezfio_filename ^ "/blocks/") "qmc" ""
|
|
in
|
|
|
|
let out_channel_name =
|
|
let hostname =
|
|
Lazy.force Qmcchem_config.hostname
|
|
and suffix =
|
|
Unix.getpid ()
|
|
|> Pid.to_string
|
|
in
|
|
String.concat [ hostname ; "." ; suffix ]
|
|
in
|
|
|
|
let block_channel =
|
|
Out_channel.create (out_channel_dir ^ out_channel_name)
|
|
in
|
|
|
|
List.iter properties ~f:(fun p ->
|
|
let l =
|
|
match p with
|
|
| Property.Cpu
|
|
| Property.Accep ->
|
|
of_raw_data ~locked:false ~range:(0.,100.) p
|
|
|> merge_per_compute_node
|
|
| Property.Wall ->
|
|
of_raw_data ~locked:false ~range:(0.,100.) p
|
|
|> max_value_per_compute_node
|
|
| _ ->
|
|
of_raw_data ~locked:false ~range:(0.,100.) p
|
|
|> merge_per_compute_node_and_block_id
|
|
in
|
|
List.iter l.data ~f:(fun x ->
|
|
Out_channel.output_string block_channel (Block.to_string x);
|
|
Out_channel.output_char block_channel '\n';
|
|
);
|
|
);
|
|
Out_channel.close block_channel;
|
|
|
|
List.iter files ~f:Unix.remove ;
|
|
Unix.rename ~src:(out_channel_dir^out_channel_name) ~dst:(dir_name^out_channel_name);
|
|
Unix.rmdir out_channel_dir
|
|
|
|
|
|
|
|
(** Autocovariance function (not weighted) *)
|
|
let autocovariance { property ; data } =
|
|
let ave =
|
|
average { property ; data }
|
|
|> Average.to_float
|
|
and data =
|
|
match (merge_per_block_id { property ; data })
|
|
with { property ; data } -> Array.of_list data
|
|
in
|
|
let x_t =
|
|
Array.map ~f:(fun x -> (Sample.to_float x.Block.value) -. ave) data
|
|
in
|
|
let f i =
|
|
let denom =
|
|
if (i > 1) then (Float.of_int i) else 1.
|
|
in
|
|
let r =
|
|
Array.sub ~pos:0 ~len:i x_t
|
|
|> Array.fold ~init:0. ~f:(fun accu x ->
|
|
accu +. x *. x_t.(i))
|
|
in
|
|
r /. denom
|
|
in
|
|
Array.init ~f (Array.length data)
|
|
|> Array.to_list
|
|
|
|
|
|
|
|
(** Computes the first 4 centered cumulants (zero mean) *)
|
|
let centered_cumulants { property ; data } =
|
|
let ave =
|
|
average { property ; data }
|
|
|> Average.to_float
|
|
in
|
|
let centered_data =
|
|
List.map ~f:(fun x ->
|
|
( (Weight.to_float x.Block.weight),
|
|
(Sample.to_float x.Block.value) -. ave )
|
|
)
|
|
data
|
|
in
|
|
let var =
|
|
let (num, denom) =
|
|
List.fold ~init:(0., 0.) ~f:(fun (a2, ad) (w,x) ->
|
|
let x2 = x *. x
|
|
in
|
|
let var = w *. x2
|
|
and den = w
|
|
in (a2 +. var, ad +. den)
|
|
) centered_data
|
|
in num /. denom
|
|
in
|
|
let centered_data =
|
|
let sigma_inv =
|
|
1. /. (sqrt var)
|
|
in
|
|
List.map ~f:(fun x ->
|
|
( (Weight.to_float x.Block.weight),
|
|
( (Sample.to_float x.Block.value) -. ave ) *. sigma_inv )
|
|
)
|
|
data
|
|
in
|
|
let (cum3,cum4) =
|
|
let (cum3, cum4, denom) =
|
|
List.fold ~init:(0., 0., 0.) ~f:(fun (a3, a4, ad) (w,x) ->
|
|
let x2 = x *. x
|
|
in
|
|
let cum3 = w *. x2 *. x
|
|
and cum4 = w *. x2 *. x2
|
|
and den = w
|
|
in (a3 +. cum3, a4 +. cum4, ad +. den)
|
|
) centered_data
|
|
in
|
|
( cum3 /. denom, cum4 /. denom -. 3. )
|
|
in
|
|
[| ave ; var ; cum3 ; cum4 |]
|
|
|
|
|
|
|
|
|
|
(** Computes a histogram *)
|
|
let histogram { property ; data } =
|
|
let min, max =
|
|
(min_block { property ; data }),
|
|
(max_block { property ; data })
|
|
in
|
|
let length =
|
|
max -. min
|
|
and n =
|
|
List.length data
|
|
|> Float.of_int
|
|
|> sqrt
|
|
in
|
|
let delta_x =
|
|
length /. (n-.1.)
|
|
and result =
|
|
Array.init ~f:(fun _ -> 0.) (Int.of_float (n +. 1.))
|
|
in
|
|
List.iter ~f:(fun x ->
|
|
let w =
|
|
(Weight.to_float x.Block.weight)
|
|
and x =
|
|
(Sample.to_float x.Block.value)
|
|
in
|
|
let i =
|
|
(x -. min) /. delta_x +. 0.5
|
|
|> Float.to_int
|
|
in
|
|
result.(i) <- result.(i) +. w
|
|
) data
|
|
;
|
|
let norm =
|
|
1. /. ( delta_x *. (
|
|
Array.fold ~init:0. ~f:(fun accu x -> accu +. x) result
|
|
) )
|
|
in
|
|
Array.mapi ~f:(fun i x -> (min +. (Float.of_int i)*.delta_x, x *. norm) ) result
|
|
|> Array.to_list
|
|
|
|
|