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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;;
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let simulation_do_nucl_fitcusp =
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if (not (Ezfio.has_simulation_do_nucl_fitcusp ())) then
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begin
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if (not (Ezfio.has_pseudo_do_pseudo ())) then
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true
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else
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not (Ezfio.get_pseudo_do_pseudo ())
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end
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else
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Ezfio.get_simulation_do_nucl_fitcusp ()
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let electrons_elec_walk_num = 30
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let electrons_elec_walk_num_tot = 10000
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let jastrow_jast_type = "None"
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let simulation_block_time = 30
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let simulation_ci_threshold = 1.e-8
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let simulation_method = "VMC"
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let simulation_sampling = "Langevin"
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let simulation_stop_time = 3600
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let simulation_time_step = 0.15
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let reset_defaults () =
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List.iter ~f:(fun x -> Sys.remove ( (Lazy.force Qputils.ezfio_filename) ^ x))
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[ "/electrons/elec_walk_num" ;
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"/electrons/elec_walk_num_tot" ;
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"/jastrow/jast_type" ;
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"/simulation/block_time" ;
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"/simulation/ci_threshold" ;
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"/simulation/do_nucl_fitcusp" ;
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"/simulation/method" ;
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"/simulation/sampling" ;
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"/simulation/stop_time" ;
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"/simulation/time_step" ]
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