LCPQ/qmcchem
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Code Releases Activity

Added Weight

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This commit is contained in:
Anthony Scemama 2022-03-06 15:16:02 +01:00
parent 25ef42fa55
commit 9cd20a46e7
3 changed files with 17 additions and 6 deletions
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6
bin/mu_opt.py
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@ -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])

8
ocaml/Qmcchem_result.ml
View File

@ -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

9
ocaml/Random_variable.ml
View File

@ -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 *)
@ -414,7 +421,7 @@ let create_hash ~create_key ?(update_block_id=(fun x->x))
compute_node = block.compute_node;
}
| None -> Some
{ property = block.property ;
{ property = block.property ;
weight = block.weight;
value = block.value ;
block_id = update_block_id block.block_id;