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mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-06-21 20:52:06 +02:00
qmcchem/ocaml/Default.ml
2019-07-17 11:49:34 +02:00

38 lines
1.3 KiB
Standard ML

let simulation_nucl_fitcusp_factor = lazy(
let default =
1.
in
if (Ezfio.has_pseudo_do_pseudo ()) then
if (Ezfio.get_pseudo_do_pseudo ()) then
0.
else
default
else
default
)
let electrons_elec_walk_num = lazy ( 100 )
let electrons_elec_walk_num_tot = lazy ( 1000 )
let jastrow_jast_type = lazy ( "None" )
let simulation_block_time = lazy ( 30 )
let simulation_ci_threshold = lazy ( 1.e-8 )
let simulation_method = lazy ( "VMC" )
let simulation_sampling = lazy ( "Langevin" )
let simulation_stop_time = lazy ( 3600 )
let simulation_time_step = lazy ( 0.15 )
let simulation_srmc_projection_time = lazy ( 1. )
let reset_defaults () =
List.iter (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/method" ;
"/simulation/sampling" ;
"/simulation/stop_time" ;
"/simulation/time_step" ;
"/simulation/nucl_fitcusp_factor" ]