mirror of https://gitlab.com/scemama/qmcchem.git
Added E_trial
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@ -64,6 +64,7 @@ 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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E_trial double precision
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srmc_projection_time real
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jastrow
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@ -490,6 +490,63 @@ end
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module Trial_wf_energy : sig
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type t = float
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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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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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val of_string : string -> t
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end = struct
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type t = float
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let doc = "Energy of the trial wave function (au)"
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let of_float x =
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if (x > 0.) then
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failwith "Reference energy should not be positive.";
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if (x <= -1_000_000.) then
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failwith "Reference energy is too low.";
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x
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let to_float x = x
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let read () =
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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_e_trial ())) then
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to_float 0.
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|> Ezfio.set_simulation_e_trial;
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Ezfio.get_simulation_e_trial ()
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|> of_float
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let write t =
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let _ =
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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_e_trial
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let of_string x =
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Float.of_string x
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|> of_float
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let to_string x =
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to_float x
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|> Float.to_string
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end
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module Ref_energy : sig
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type t = float
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@ -24,6 +24,7 @@ type field =
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| Method
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| Sampling
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| Ref_energy
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| Trial_wf_energy
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| CI_threshold
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| Time_step
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| SRMC_projection_time
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@ -62,6 +63,8 @@ let get field =
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option_to_string Sampling.read Sampling.to_string Sampling.doc
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| Ref_energy ->
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option_to_string Ref_energy.read Ref_energy.to_string Ref_energy.doc
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| Trial_wf_energy ->
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option_to_string Trial_wf_energy.read Trial_wf_energy.to_string Trial_wf_energy.doc
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| CI_threshold ->
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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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@ -105,7 +108,7 @@ let write_input_in_ezfio ezfio_filename fields =
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(** Run the edit command *)
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let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
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let run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
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let interactive = ref (
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if c then
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@ -130,18 +133,19 @@ 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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in
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handle_option Input.Ref_energy.(of_float , write) e;
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handle_option Input.Jastrow_type.(of_string, write) j;
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handle_option Input.Block_time.(of_int , write) l;
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handle_option Input.Method.(of_string, write) m;
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handle_option Input.Stop_time.(of_int , write) t;
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handle_option Input.Sampling.(of_string, write) s;
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handle_option Input.Fitcusp_factor.(of_float , write) f;
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handle_option Input.Time_step.(of_float , write) ts;
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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.SRMC_projection_time.(of_float , write) p;
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handle_option Input.Ref_energy.(of_float , write) e;
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handle_option Input.Trial_wf_energy.(of_float , write) et;
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handle_option Input.Jastrow_type.(of_string, write) j;
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handle_option Input.Block_time.(of_int , write) l;
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handle_option Input.Method.(of_string, write) m;
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handle_option Input.Stop_time.(of_int , write) t;
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handle_option Input.Sampling.(of_string, write) s;
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handle_option Input.Fitcusp_factor.(of_float , write) f;
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handle_option Input.Time_step.(of_float , write) ts;
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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.SRMC_projection_time.(of_float , write) p;
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let fields =
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@ -153,6 +157,7 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
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Time_step ;
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SRMC_projection_time ;
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Ref_energy ;
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Trial_wf_energy ;
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Walk_num ;
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Walk_num_tot ;
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Fitcusp_factor ;
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@ -225,6 +230,7 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
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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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| Jastrow_type -> Jastrow_type.(of_string s |> write)
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| Trial_wf_energy -> Trial_wf_energy.(of_string s |> write)
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| Properties -> Properties.(of_string s |> write)
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end
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with
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@ -281,6 +287,8 @@ let spec =
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~doc:("method "^Input.Method.doc)
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+> flag "e" (optional float)
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~doc:("energy "^Input.Ref_energy.doc)
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+> flag "et" (optional float)
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~doc:("energy "^Input.Trial_wf_energy.doc)
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+> flag "s" (optional string)
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~doc:("sampling "^Input.Sampling.doc)
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+> flag "ts" (optional float)
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@ -307,8 +315,8 @@ let command =
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Edit input data
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")
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spec
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(fun c f t l m e s ts w wt n j p ezfio_file input () ->
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run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_file )
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(fun c f t l m e et s ts w wt n j p ezfio_file input () ->
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run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_file )
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@ -253,7 +253,7 @@ BEGIN_PROVIDER [ double precision, E_loc_zv ]
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BEGIN_DOC
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! Zero-variance parameter on E_loc
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END_DOC
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E_loc_zv = E_loc
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E_loc_zv = E_trial
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END_PROVIDER
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@ -174,7 +174,7 @@ END_SHELL
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if (calc_E_loc_zv) then
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if (dabs(pdmc_weight(i_walk)*pop_weight_mult) > 1.d-6) then
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E_loc_zv = E_loc + (E_ref-E_loc)/(pdmc_weight(i_walk)*pop_weight_mult)
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E_loc_zv = E_loc + (E_trial-E_loc)/(pdmc_weight(i_walk)*pop_weight_mult)
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else
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E_loc_zv = 0.d0
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endif
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@ -45,6 +45,7 @@ data = [ \
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("simulation_http_server" , "character*(128)", "" ),
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("simulation_md5_key" , "character*(32)" , "" ),
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("simulation_e_ref" , "double precision" , "" ),
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("simulation_e_trial" , "double precision" , "" ),
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("simulation_do_run" , "logical " , "" ),
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("pseudo_do_pseudo" , "logical " , "" ),
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@ -365,3 +365,11 @@ BEGIN_PROVIDER [ character*(32), md5_key ]
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, E_trial ]
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implicit none
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BEGIN_DOC
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! Energy of the trial wave function
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END_DOC
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call get_simulation_e_trial(E_trial)
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END_PROVIDER
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