mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-19 04:22:21 +01:00
38 lines
1.3 KiB
OCaml
38 lines
1.3 KiB
OCaml
|
open Core.Std;;
|
||
|
|
|
||
|
|
let simulation_do_nucl_fitcusp =
|
||
|
|
if (not (Ezfio.has_simulation_do_nucl_fitcusp ())) then
|
||
|
|
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 ()
|
||
|
|
|
||
|
|
|
||
|
|
let electrons_elec_walk_num = 30
|
||
|
|
let electrons_elec_walk_num_tot = 10000
|
||
|
|
let jastrow_jast_type = "None"
|
||
|
|
let simulation_block_time = 30
|
||
|
|
let simulation_ci_threshold = 1.e-8
|
||
|
|
let simulation_method = "VMC"
|
||
|
|
let simulation_sampling = "Langevin"
|
||
|
|
let simulation_stop_time = 3600
|
||
|
|
let simulation_time_step = 0.15
|
||
|
|
|
||
|
|
let reset_defaults () =
|
||
|
|
List.iter ~f:(fun x -> Sys.remove ( (Lazy.force Qputils.ezfio_filename) ^ x))
|
||
|
|
[ "/electrons/elec_walk_num" ;
|
||
|
|
"/electrons/elec_walk_num_tot" ;
|
||
|
|
"/jastrow/jast_type" ;
|
||
|
|
"/simulation/block_time" ;
|
||
|
|
"/simulation/ci_threshold" ;
|
||
|
|
"/simulation/do_nucl_fitcusp" ;
|
||
|
|
"/simulation/method" ;
|
||
|
|
"/simulation/sampling" ;
|
||
|
|
"/simulation/stop_time" ;
|
||
|
|
"/simulation/time_step" ]
|
||
|
|
|