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" ]