mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-06 22:23:39 +01:00
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
33 lines
580 B
OCaml
33 lines
580 B
OCaml
open Core.Std
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let run ezfio_filename =
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Qputils.set_ezfio_filename ezfio_filename;
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let qmcchem_info =
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Lazy.force Qmcchem_config.qmcchem_info
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in
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let prog, args =
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qmcchem_info,
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[ qmcchem_info ; ezfio_filename ]
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in
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ignore @@
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Unix.exec ~prog ~args ()
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let spec =
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let open Command.Spec in
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empty
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+> anon ("ezfio_file" %: string)
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let command =
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Command.basic
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~summary: "Display info on an EZFIO database"
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~readme:(fun () ->
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"
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Display info on an EZFIO database
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")
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spec
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(fun ezfio_file () -> run ezfio_file )
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