mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
96 lines
1.7 KiB
OCaml
96 lines
1.7 KiB
OCaml
open Qputils;;
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open Qptypes;;
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open Core.Std;;
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let instructions filename = Printf.sprintf
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"# ===============
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# Quantum Package
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# ===============
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#
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# File : %s
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#
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# Lines starting with a '#' sign are commented.
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#" filename
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type keyword =
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| Ao_basis
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| Bielec_integrals
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;;
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let keyword_to_string = function
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| Ao_basis -> "AO basis"
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| Bielec_integrals -> "Two electron integrals"
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;;
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let make_header kw =
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let s = keyword_to_string kw in
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let l = String.length s in
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"\n\n# "^s^"\n"^"# "^(String.init l ~f:(fun _ -> '='))^"\n\n"
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;;
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let get_bielec () =
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(make_header Bielec_integrals)^
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(Input.Bielec_integrals.(to_string (read ())))
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;;
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let get_ao_basis () =
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(make_header Ao_basis)^
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(Input.Ao_basis.(to_string (read ())))
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;;
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let run ezfio_filename =
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(* Open EZFIO *)
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if (not (Sys.file_exists_exn ezfio_filename)) then
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failwith (ezfio_filename^" does not exists");
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Ezfio.set_file ezfio_filename;
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let output = [
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(instructions ezfio_filename) ;
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(get_ao_basis ()) ;
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(get_bielec ())
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] in
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String.concat output
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|> print_string
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;;
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let spec =
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let open Command.Spec in
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empty
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(*
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+> flag "i" (optional string)
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~doc:"Prints input data"
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+> flag "o" (optional string)
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~doc:"Prints output data"
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*)
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+> anon ("ezfio_file" %: string)
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;;
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let command =
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Command.basic
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~summary: "Quantum Package command"
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~readme:(fun () ->
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"
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Edit input data
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")
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spec
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(* (fun i o ezfio_file () -> *)
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(*fun ezfio_file () ->
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try
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run ezfio_file
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with
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| _ msg -> print_string ("\n\nError\n\n"^msg^"\n\n")
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*)
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(fun ezfio_file () -> run ezfio_file)
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;;
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let () =
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Command.run command
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;;
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