mirror of
https://gitlab.com/scemama/qmcchem.git
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226 lines
5.6 KiB
OCaml
226 lines
5.6 KiB
OCaml
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open Core.Std
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open Qptypes
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(** Display a table that can be plotted by gnuplot *)
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let display_table property =
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let p = Property.of_string property
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|> Random_variable.of_raw_data
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in
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let conv = Random_variable.convergence p
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and rconv = Random_variable.rev_convergence p
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and data = p.Random_variable.data
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in
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let results =
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List.map2_exn conv rconv ~f:(fun (val1, err1) (val2,err2) -> (val1, err1, val2, err2))
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in
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List.iter2_exn results data ~f:(fun (val1, err1, val2, err2) block ->
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Printf.printf "%10.6f %10.6f %10.6f %10.6f %10.6f\n"
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val1 err1 val2 err2 (Sample.to_float block.Block.value)
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)
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;;
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(** Display a convergence plot of the requested property *)
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let display_plot property =
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print_string ("display_plot "^property^".\n")
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;;
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(** Display a convergence table of the error *)
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let display_err_convergence property =
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let p =
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Property.of_string property
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|> Random_variable.of_raw_data
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in
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let rec aux n p =
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match Random_variable.ave_error p with
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| (ave, Some error) ->
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let (ave, error) =
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Random_variable.Average.to_float ave,
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Random_variable.Error.to_float error
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in
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Printf.printf "%10d %16.10f %16.10f\n" n ave error ;
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begin
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if ((3*n) < (List.length p.Random_variable.data)) then
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let new_p =
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Random_variable.compress p
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in
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aux (n+n) new_p
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end
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| (ave, None) -> ()
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in
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aux 1 p
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;;
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(** Display the centered cumulants of a property *)
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let display_cumulants property =
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let p =
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Property.of_string property
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|> Random_variable.of_raw_data
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in
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let cum =
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Random_variable.centered_cumulants p
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in
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Printf.printf "Average = %16.10f\n" cum.(0);
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Printf.printf "Variance = %16.10f\n" cum.(1);
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Printf.printf "Centered k3 = %16.10f\n" cum.(2);
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Printf.printf "Centered k4 = %16.10f\n" cum.(3);
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print_newline ();
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let n = 1. /. 12. *. cum.(2) *. cum.(2) +.
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1. /. 48. *. cum.(3) *. cum.(3)
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in
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Printf.printf "Non-gaussianity = %16.10f\n" n
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;;
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(** Display a table for the autocovariance of the property *)
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let display_autocovariance property =
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let p =
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Property.of_string property
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|> Random_variable.of_raw_data
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in
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Random_variable.autocovariance p
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|> List.iteri ~f:(fun i x ->
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Printf.printf "%10d %16.10f\n" i x)
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;;
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(** Display a histogram of the property *)
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let display_histogram property =
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let p =
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Property.of_string property
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|> Random_variable.of_raw_data
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in
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let histo =
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Random_variable.histogram p
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in
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let g =
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Random_variable.GaussianDist.create
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~mu:(Random_variable.average p)
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~sigma2:((Random_variable.centered_cumulants p).(1)
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|> Random_variable.Variance.of_float)
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in
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let g =
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Random_variable.GaussianDist.eval ~g
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in
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List.iter histo ~f:( fun (x,y) ->
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Printf.printf "%16.10f %16.10f %16.10f\n" x y (g ~x))
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(*
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and sigma2 =
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(Random_variable.centered_cumulants p).(1)
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and pi =
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acos(-1.)
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in
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let one_over_2sigma2 =
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1. /. ( 2. *. sigma2 )
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and mu =
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Random_variable.average p
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and norm =
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1. /. (sqrt(sigma2 *. 2.*.pi))
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in
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List.map histo ~f:(fun (x,y) ->
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let g =
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norm *. exp(-.((x-.mu)*.(x-.mu)*.one_over_2sigma2))
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in
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(x,y,g)
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)
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|> List.iter ~f:(fun (x,y,g) ->
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Printf.printf "%16.10f %16.10f %16.10f\n" x y g)
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*)
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;;
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(** Display a summary of all the cmoputed quantities *)
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let display_summary () =
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let properties =
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Lazy.force Block.properties
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and print_property property =
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let p = Random_variable.of_raw_data property
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in
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Printf.printf "%20s : %s\n"
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(Property.to_string property)
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(Random_variable.to_string p)
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in
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List.iter properties ~f:print_property ;
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let cpu =
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Random_variable.of_raw_data Property.Cpu
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|> Random_variable.sum
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and wall =
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Random_variable.of_raw_data Property.Wall
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|> Random_variable.max_value_per_compute_node
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|> Random_variable.sum
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in
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let speedup =
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cpu /. wall
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in
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Printf.printf "%20s : %10.2f x\n" "Speedup" speedup;
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;;
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let run ?a ?c ?e ?h ?t ?p ezfio_file =
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Ezfio.set_file ezfio_file;
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let f (x,func) =
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match x with
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| Some property -> func property
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| None -> ()
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in
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let l =
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[ (a, display_autocovariance) ;
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(c, display_cumulants) ;
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(e, display_err_convergence) ;
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(h, display_histogram) ;
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(p, display_plot) ;
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(t, display_table) ;
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]
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in
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List.iter ~f l
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;
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if (List.fold ~init:true ~f:(fun accu x ->
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match x with
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| (None, _) -> accu && true
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| (Some _,_) -> false
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) l
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) then
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display_summary ()
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;;
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let spec =
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let open Command.Spec in
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empty
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+> flag "a" (optional string)
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~doc:"property Display the autcovariance function of the property"
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+> flag "c" (optional string)
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~doc:"property Print the centered cumulants of a property"
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+> flag "e" (optional string)
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~doc:"property Display the convergence of the error of the property by merging blocks"
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+> flag "h" (optional string)
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~doc:"property Display the histogram of the property blocks"
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+> flag "p" (optional string)
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~doc:"property Display a convergence plot for a property"
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+> flag "t" (optional string)
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~doc:"property Print a table for the convergence of a property"
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+> anon ("ezfio_file" %: string)
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;;
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let command =
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Command.basic
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~summary: "Displays the results computed in an EZFIO directory."
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~readme:(fun () -> "Displays the results computed in an EZFIO directory.")
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spec
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(fun a c e h p t ezfio_file () -> run ?a ?c ?e ?h ?t ?p ezfio_file )
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;;
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