mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-21 20:52:18 +02:00
143 lines
2.8 KiB
OCaml
143 lines
2.8 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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==================================================================
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Quantum Package
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==================================================================
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Editing file `%s`
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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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| Cisd_sc2
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| Determinants
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| Electrons
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| Full_ci
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| Hartree_fock
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| Mo_basis
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| Nuclei
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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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| Cisd_sc2 -> "CISD (SC)^2"
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| Determinants -> "Determinants"
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| Electrons -> "Electrons"
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| Full_ci -> "Selected Full-CI"
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| Hartree_fock -> "Hartree-Fock"
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| Mo_basis -> "MO basis"
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| Nuclei -> "Molecule"
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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 s =
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let header = (make_header s)
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and rst = match s with
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| Full_ci ->
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Input.Full_ci.(to_rst (read ()))
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| Hartree_fock ->
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Input.Hartree_fock.(to_rst (read ()))
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| Mo_basis ->
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Input.Mo_basis.(to_rst (read ()))
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| Electrons ->
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Input.Electrons.(to_rst (read ()))
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| Determinants ->
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Input.Determinants.(to_rst (read ()))
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| Cisd_sc2 ->
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Input.Cisd_sc2.(to_rst (read ()))
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| Nuclei ->
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Input.Nuclei.(to_rst (read ()))
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| Ao_basis ->
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Input.Ao_basis.(to_rst (read ()))
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| Bielec_integrals ->
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Input.Bielec_integrals.(to_rst (read ()))
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in header^(Rst_string.to_string rst)
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;;
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(*
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let create_temp_file ezfio_filename fields =
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In_channel.with_file filename ~f:(func out_channel ->
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(instructions ezfio_filename) :: (List.map ~f:get fields)
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|> String.concat output
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|> print_string
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)
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;;
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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 = (instructions ezfio_filename) :: (
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List.map ~f:get [
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Nuclei ;
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Electrons ;
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Ao_basis ;
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Mo_basis ;
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Bielec_integrals ;
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Cisd_sc2 ;
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Determinants ;
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Full_ci ;
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Hartree_fock ;
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])
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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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