Added Weight

bin/mu_opt.py

@@ -183,10 +183,10 @@ def main():
         if sum(x) == 0.:
           jast_a_up_dn = ezfio.jastrow_jast_a_up_dn
           x += jast_a_up_dn
-#        opt = sp.optimize.minimize(f,x,method="Powell",
-#                             options= {'disp':True, 'ftol':thresh,'xtol':0.02})
-        opt = sp.optimize.minimize(f,x,method="Nelder-Mead",
+        opt = sp.optimize.minimize(f,x,method="Powell",
                              options= {'disp':True, 'ftol':thresh,'xtol':0.02})
+#        opt = sp.optimize.minimize(f,x,method="Nelder-Mead",
+#                             options= {'disp':True, 'ftol':thresh,'xtol':0.02})
         print("x = "+str(opt))
         sys.stdout.flush()
         set_params_b(opt['x'][0])

ocaml/Qmcchem_result.ml

@@ -131,7 +131,7 @@ let display_histogram ~range property =
 
 
 
-(** Display a summary of all the cmoputed quantities *)
+(** Display a summary of all the computed quantities *)
 let display_summary ~range =
   
   let properties =
@@ -152,12 +152,16 @@ let display_summary ~range =
     Random_variable.of_raw_data ~range Property.Wall
     |> Random_variable.max_value_per_compute_node
     |> Random_variable.sum
+  and total_weight =
+    Random_variable.of_raw_data ~range Property.E_loc
+    |> Random_variable.total_weight
   in
 
   let speedup =
     cpu /. wall
   in
-  Printf.printf "%20s : %10.2f x\n" "Speedup" speedup
+  Printf.printf "%20s : %10.2f x\n" "Speedup" speedup ;
+  Printf.printf "%20s : %20.10e\n" "Total weight" total_weight
 
 
 

ocaml/Random_variable.ml

@@ -189,6 +189,13 @@ let sum { property ; data } =
        in accu +. num
      ) 0. data
 
+(** Compute sum of the weights *)
+let total_weight { property ; data } =
+  List.fold_left (fun accu x ->
+       let num = (Weight.to_float x.Block.weight)
+       in accu +. num
+     ) 0. data
+
 
 
 (** Calculation of the average and error bar *)