mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-06-02 11:25:18 +02:00
Anthony Scemama
c56c3ea851
- Implemented SRMC and DMC - Using (E_new+E_old)/2 in DMC weight reduces time step errors - Branching weight is present in E_loc accumulation - Introduces Error in Message.ml
35 lines
1.3 KiB
Standard ML
35 lines
1.3 KiB
Standard ML
open Core.Std;;
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let simulation_do_nucl_fitcusp = lazy(
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if (not (Ezfio.has_pseudo_do_pseudo ())) then
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not (Ezfio.get_pseudo_do_pseudo ())
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else
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true
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)
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let electrons_elec_walk_num = lazy ( 30 )
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let electrons_elec_walk_num_tot = lazy ( 10000 )
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let jastrow_jast_type = lazy ( "None" )
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let simulation_block_time = lazy ( 30 )
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let simulation_ci_threshold = lazy ( 1.e-8 )
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let simulation_method = lazy ( "VMC" )
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let simulation_sampling = lazy ( "Langevin" )
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let simulation_stop_time = lazy ( 3600 )
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let simulation_time_step = lazy ( 0.15 )
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let simulation_srmc_projection_time = lazy ( 1. )
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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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