mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-15 02:23:38 +01:00
41 lines
1.3 KiB
Standard ML
41 lines
1.3 KiB
Standard ML
open Core
|
|
|
|
|
|
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 ~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/method" ;
|
|
"/simulation/sampling" ;
|
|
"/simulation/stop_time" ;
|
|
"/simulation/time_step" ;
|
|
"/simulation/nucl_fitcusp_factor" ]
|
|
|