Projection time is now in input parameter

ezfio_config/qmc.config

@@ -53,7 +53,6 @@ simulation
   do_run              integer
   stop_time           integer
   equilibration       logical
-  title            character*(128)
   http_server         character*(128)
   do_jast             logical
   do_nucl_fitcusp     logical
@@ -65,8 +64,8 @@ simulation
   print_level         integer
   ci_threshold        double precision
   md5_key             character*(32)
-  orig_time        double precision
   E_ref               double precision
+  dmc_projection_time real
 
 jastrow
   jast_type           character*(32)

ocaml/Default.ml

@@ -1,26 +1,23 @@
 open Core.Std;;
 
-let simulation_do_nucl_fitcusp  = 
+
-  if (not (Ezfio.has_simulation_do_nucl_fitcusp ())) then
+let simulation_do_nucl_fitcusp  = lazy(
-    begin
   if (not (Ezfio.has_pseudo_do_pseudo ())) then
-        true
-      else
     not (Ezfio.get_pseudo_do_pseudo ())
-    end
   else
-    Ezfio.get_simulation_do_nucl_fitcusp ()
+    true
+)
 
-
+let electrons_elec_walk_num        = lazy ( 30          )
-let electrons_elec_walk_num     =  30          
+let electrons_elec_walk_num_tot    = lazy ( 10000       )
-let electrons_elec_walk_num_tot =  10000       
+let jastrow_jast_type              = lazy ( "None"      )
-let jastrow_jast_type           =  "None"      
+let simulation_block_time          = lazy ( 30          )
-let simulation_block_time       =  30          
+let simulation_ci_threshold        = lazy ( 1.e-8     )
-let simulation_ci_threshold     =  1.e-8       
+let simulation_method              = lazy ( "VMC"       )
-let simulation_method           =  "VMC"       
+let simulation_sampling            = lazy ( "Langevin"  )
-let simulation_sampling         =  "Langevin"  
+let simulation_stop_time           = lazy ( 3600        )
-let simulation_stop_time        =  3600        
+let simulation_time_step           = lazy ( 0.15        )
-let simulation_time_step        =  0.15        
+let simulation_dmc_projection_time = lazy ( 1.        )
                                  
 let reset_defaults () =
   List.iter ~f:(fun x -> Sys.remove ( (Lazy.force Qputils.ezfio_filename) ^ x))

ocaml/Input.ml

@@ -20,7 +20,7 @@ end = struct
 
   type t = bool
 
-  let doc = "Correct wave function to verify electron-nucleus cusp condition"
+  let doc = "Compute pseudo-potentials"
 
   let of_bool x = x 
 
@@ -94,7 +94,8 @@ end = struct
       Lazy.force Qputils.ezfio_filename
     in
     if (not (Ezfio.has_simulation_do_nucl_fitcusp ())) then
-      Ezfio.set_simulation_do_nucl_fitcusp Default.simulation_do_nucl_fitcusp;
+      Lazy.force Default.simulation_do_nucl_fitcusp
+      |> Ezfio.set_simulation_do_nucl_fitcusp ;
     Ezfio.get_simulation_do_nucl_fitcusp ()
     |> of_bool
 
@@ -159,7 +160,7 @@ end = struct
 
   type t = int
 
-  let doc = "Length (seconds) of a block"
+  let doc = "Time (seconds) of a block"
 
   let of_int x =
     if (x < 1) then
@@ -176,7 +177,8 @@ end = struct
       Lazy.force Qputils.ezfio_filename
     in
     if (not (Ezfio.has_simulation_block_time ())) then
-      Ezfio.set_simulation_block_time Default.simulation_block_time;
+      Lazy.force Default.simulation_block_time
+      |> Ezfio.set_simulation_block_time ;
     Ezfio.get_simulation_block_time ()
     |> of_int
 
@@ -242,7 +244,8 @@ end = struct
       Lazy.force Qputils.ezfio_filename
     in
     if (not (Ezfio.has_electrons_elec_walk_num () )) then
-      Ezfio.set_electrons_elec_walk_num Default.electrons_elec_walk_num;
+      Lazy.force Default.electrons_elec_walk_num
+      |> Ezfio.set_electrons_elec_walk_num ;
     Ezfio.get_electrons_elec_walk_num ()
     |> of_int
 
@@ -298,7 +301,8 @@ end = struct
       Lazy.force Qputils.ezfio_filename
     in
     if (not (Ezfio.has_electrons_elec_walk_num_tot () )) then
-      Ezfio.set_electrons_elec_walk_num_tot Default.electrons_elec_walk_num_tot;
+      Lazy.force Default.electrons_elec_walk_num_tot
+      |> Ezfio.set_electrons_elec_walk_num_tot ;
     Ezfio.get_electrons_elec_walk_num_tot ()
     |> of_int
 
@@ -356,7 +360,8 @@ end = struct
       Lazy.force Qputils.ezfio_filename
     in
     if (not (Ezfio.has_simulation_stop_time ())) then
-      Ezfio.set_simulation_stop_time Default.simulation_stop_time;
+      Lazy.force Default.simulation_stop_time
+      |> Ezfio.set_simulation_stop_time ;
     Ezfio.get_simulation_stop_time ()
     |> of_int
 
@@ -423,7 +428,8 @@ end = struct
       Lazy.force Qputils.ezfio_filename
     in
     if (not (Ezfio.has_simulation_method ())) then
-      Ezfio.set_simulation_method Default.simulation_method;
+      Lazy.force Default.simulation_method
+      |> Ezfio.set_simulation_method ;
     Ezfio.get_simulation_method ()
     |> of_string
 
@@ -472,7 +478,8 @@ end = struct
       Lazy.force Qputils.ezfio_filename
     in
     if (not (Ezfio.has_simulation_sampling ())) then
-      Ezfio.set_simulation_sampling Default.simulation_sampling;
+      Lazy.force Default.simulation_sampling
+      |> Ezfio.set_simulation_sampling ;
     Ezfio.get_simulation_sampling ()
     |> of_string
 
@@ -503,7 +510,7 @@ module Ref_energy : sig
 end = struct
 
   type t = float
-  let doc = "Fixed reference energy to normalize DMC weights"
+  let doc = "Fixed reference energy to normalize DMC weights (au)"
 
   let of_float x = 
     if (x > 0.) then
@@ -562,7 +569,7 @@ end = struct
 
   type t = float
   let doc = "Truncation t of the wave function : Remove determinants with a
-contribution to the norm less than t"
+contribution to the norm less than t (au)"
 
   let of_float x = 
     if (x >= 1.) then
@@ -579,7 +586,8 @@ contribution to the norm less than t"
       Lazy.force Qputils.ezfio_filename
     in
     if (not (Ezfio.has_simulation_ci_threshold ())) then
-      Ezfio.set_simulation_ci_threshold Default.simulation_ci_threshold ;
+      Lazy.force Default.simulation_ci_threshold 
+      |> Ezfio.set_simulation_ci_threshold ;
     Ezfio.get_simulation_ci_threshold ()
     |> of_float
 
@@ -603,6 +611,62 @@ contribution to the norm less than t"
   
 end
 
+module DMC_projection_time : sig
+
+  type t = float
+  val doc : string
+  val read  : unit -> t
+  val write : t -> unit
+  val to_float  : t -> float 
+  val of_float  : float -> t
+  val to_string : t -> string
+  val of_string : string -> t
+
+end = struct
+
+  type t = float
+  let doc = "DMC projection time (au)"
+
+  let of_float x = 
+    if (x >= 100.) then
+      failwith "DMC Projection time should be < 100.";
+    if (x <= 0.) then
+      failwith "DMC Projection time should be positive.";
+    x
+
+
+  let to_float x = x
+
+  let read () = 
+    let _ =
+      Lazy.force Qputils.ezfio_filename
+    in
+    if (not (Ezfio.has_simulation_dmc_projection_time())) then
+      Lazy.force Default.simulation_dmc_projection_time
+      |> Ezfio.set_simulation_dmc_projection_time ;
+    Ezfio.get_simulation_dmc_projection_time ()
+    |> of_float
+
+
+  let write t =
+    let _ =
+      Lazy.force Qputils.ezfio_filename
+    in
+    to_float t
+    |> Ezfio.set_simulation_dmc_projection_time
+
+
+  let of_string x =
+    Float.of_string x
+    |> of_float
+
+
+  let to_string x =
+    to_float x
+    |> Float.to_string 
+
+end
+
 module Time_step : sig
 
   type t = float
@@ -617,7 +681,7 @@ module Time_step : sig
 end = struct
 
   type t = float
-  let doc = "Simulation time step"
+  let doc = "Simulation time step (au)"
 
   let of_float x = 
     if (x >= 10.) then
@@ -634,7 +698,8 @@ end = struct
       Lazy.force Qputils.ezfio_filename
     in
     if (not (Ezfio.has_simulation_time_step ())) then
-      Ezfio.set_simulation_time_step Default.simulation_time_step;
+      Lazy.force Default.simulation_time_step
+      |> Ezfio.set_simulation_time_step ;
     Ezfio.get_simulation_time_step ()
     |> of_float
 
@@ -691,7 +756,8 @@ end = struct
       Lazy.force Qputils.ezfio_filename
     in
     if (not (Ezfio.has_jastrow_jast_type ())) then
-      Ezfio.set_jastrow_jast_type Default.jastrow_jast_type;
+      Lazy.force Default.jastrow_jast_type
+      |> Ezfio.set_jastrow_jast_type ;
     Ezfio.get_jastrow_jast_type ();
     |> of_string
 
@@ -704,7 +770,7 @@ end = struct
       match (Pseudo.read () |> Pseudo.to_bool, t) with
       | (false, _) 
       | (true , None) -> ()
-      | _ -> failwith "Jastrow and Pseudopotentials are incompatible"
+      | _ -> failwith "Jastrow and Pseudopotentials are incompatible for now"
     in
 
     to_string t

ocaml/Md5.ml

@@ -31,6 +31,7 @@ let files_to_track = [
   "ao_basis/ao_prim_num.gz" ; 
   "electrons/elec_alpha_num" ;
   "electrons/elec_beta_num" ;
+  "electrons/elec_walk_num" ;
   "jastrow/jast_type" ;
   "mo_basis/mo_coef.gz" ;
   "mo_basis/mo_tot_num" ;
@@ -54,6 +55,7 @@ let files_to_track = [
   "simulation/jast_pen.gz" ;
   "simulation/method" ;
   "simulation/time_step" ;
+  "simulation/dmc_projection_time" ;
   "spindeterminants/bit_kind" ;
   "spindeterminants/n_det" ;
   "spindeterminants/n_det_alpha" ;

ocaml/Qmcchem_edit.ml

@@ -26,6 +26,7 @@ type field =
  | Ref_energy
  | CI_threshold
  | Time_step
+ | DMC_projection_time 
  | Jastrow_type
  | Properties
 
@@ -65,6 +66,8 @@ let get field =
    option_to_string CI_threshold.read   CI_threshold.to_string   CI_threshold.doc  
  | Time_step    ->                    
    option_to_string Time_step.read    Time_step.to_string    Time_step.doc  
+ | DMC_projection_time ->             
+   option_to_string DMC_projection_time.read    DMC_projection_time.to_string   DMC_projection_time.doc 
  | Jastrow_type ->                    
    option_to_string Jastrow_type.read Jastrow_type.to_string Jastrow_type.doc  
  | Properties   ->                    
@@ -102,7 +105,7 @@ let write_input_in_ezfio  ezfio_filename  fields =
 
 
 (** Run the edit command *)
-let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?input ezfio_filename =
+let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
 
   let interactive = ref (
     if c then
@@ -141,6 +144,7 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?input ezfio_filename =
   handle_option     Input.Walk_num.(of_int   , write) w;
   handle_option Input.Walk_num_tot.(of_int   , write) wt;
   handle_option Input.CI_threshold.(of_float , write) n;
+  handle_option Input.DMC_projection_time.(of_float , write) p;
 
 
   let fields = 
@@ -148,9 +152,10 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?input ezfio_filename =
       Stop_time            ;
       Block_time           ;
       Method               ;
-     Ref_energy   ;
       Sampling             ;
       Time_step            ;
+      DMC_projection_time  ;
+      Ref_energy           ;
       Walk_num             ;
       Walk_num_tot         ;
       Fitcusp              ;
@@ -218,6 +223,7 @@ let run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?input ezfio_filename =
             |  Ref_energy           ->  Ref_energy.(of_string           s  |>  write)
             |  Sampling             ->  Sampling.(of_string             s  |>  write)
             |  Time_step            ->  Time_step.(of_string            s  |>  write)
+            |  DMC_projection_time  ->  DMC_projection_time.(of_string  s  |>  write)
             |  Walk_num             ->  Walk_num.(of_string             s  |>  write)
             |  Walk_num_tot         ->  Walk_num_tot.(of_string         s  |>  write)
             |  CI_threshold         ->  CI_threshold.(of_string         s  |>  write)
@@ -290,6 +296,8 @@ let spec =
      ~doc:("norm "^Input.CI_threshold.doc)
   +> flag "j"  (optional string)
      ~doc:("jastrow_type "^Input.Jastrow_type.doc)
+  +> flag "p"  (optional float)
+     ~doc:("projection_time "^Input.DMC_projection_time.doc)
   +> anon ("ezfio_file" %: string)
   +> anon (maybe ("input" %: string))
 ;;
@@ -302,8 +310,8 @@ let command =
 Edit input data
       ")
     spec
-    (fun c f t l m e s ts w wt n j ezfio_file input () -> 
+    (fun c f t l m e s ts w wt n j p ezfio_file input () -> 
-      run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?input ezfio_file )
+      run ~c ?f ?t ?l ?m ?e ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_file )
 
 
 

src/PROPERTIES/properties_general.irp.f

@@ -47,6 +47,18 @@ BEGIN_PROVIDER  [ double precision, wf_extension ]
   SOFT_TOUCH wf_extension_min wf_extension_max
 END_PROVIDER
 
+BEGIN_PROVIDER [ double precision, dmc_pop_weight ]
+ implicit none
+ BEGIN_DOC
+ ! Weight of the DMC 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
+
+END_PROVIDER
+
 
 BEGIN_PROVIDER [ double precision, drift_mod, (size_drift_mod) ]
   implicit none

src/SAMPLING/dmc_step.irp.f

@@ -110,6 +110,7 @@ END_SHELL
 
   ! Update the running population weight
   pop_weight_mult *= pop_weight(dmc_projection_step)
+  SOFT_TOUCH pop_weight_mult
 
 BEGIN_SHELL [ /usr/bin/python ]
 from properties import *
@@ -264,7 +265,10 @@ END_PROVIDER
  BEGIN_DOC  
 ! Number of projection steps for SRMC
  END_DOC
- dmc_projection = int( 10.d0/time_step)
+ 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
 

src/ezfio_interface.irp.f

@@ -36,6 +36,7 @@ data = [ \
 ("simulation_equilibration"        , "logical"       , ""                      ),
 ("simulation_block_time"           , "integer"       , ""                      ),
 ("simulation_time_step"            , "real"          , ""                      ),
+("simulation_dmc_projection_time"  , "real"          , ""                      ),
 ("simulation_method"               , "character*(32)", ""                      ),
 ("simulation_save_data"            , "logical"       , ""                      ),
 ("simulation_print_level"          , "integer"       , ""                      ),