245 lines
6.3 KiB
OCaml
245 lines
6.3 KiB
OCaml
open Qputils
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open Qptypes
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(*
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* Command-line arguments
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* ----------------------
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*)
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let build_mask from upto n_int =
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let from = MO_number.to_int from
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and upto = MO_number.to_int upto
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and n_int = N_int_number.to_int n_int
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in
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let rec build_mask bit = function
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| 0 -> []
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| i ->
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if ( i = upto ) then
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Bit.One::(build_mask Bit.One (i-1))
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else if ( i = from ) then
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Bit.One::(build_mask Bit.Zero (i-1))
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else
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bit::(build_mask bit (i-1))
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in
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let starting_bit =
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if ( (upto >= n_int*64) || (upto < 0) ) then Bit.One
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else Bit.Zero
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in
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build_mask starting_bit (n_int*64)
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|> List.rev
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type t = MO_class.t option
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let set ~core ~inact ~act ~virt ~del =
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let mo_num =
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Ezfio.get_mo_basis_mo_num ()
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in
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let mo_class =
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Array.init mo_num (fun i -> None)
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in
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(* Check input data *)
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let apply_class l =
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let rec apply_class t = function
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| [] -> ()
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| k::tail -> let i = MO_number.to_int k in
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begin
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match mo_class.(i-1) with
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| None -> mo_class.(i-1) <- Some t ;
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apply_class t tail;
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| Some x -> failwith
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(Printf.sprintf "Orbital %d is defined both in the %s and %s spaces"
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i (MO_class.to_string x) (MO_class.to_string t))
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end
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in
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match l with
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| MO_class.Core x -> apply_class (MO_class.Core []) x
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| MO_class.Inactive x -> apply_class (MO_class.Inactive []) x
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| MO_class.Active x -> apply_class (MO_class.Active []) x
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| MO_class.Virtual x -> apply_class (MO_class.Virtual []) x
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| MO_class.Deleted x -> apply_class (MO_class.Deleted []) x
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in
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let check f x =
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try f x with Invalid_argument a ->
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begin
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Printf.printf "Number of MOs: %d\n%!" mo_num;
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raise (Invalid_argument a)
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end
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in
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let core = check MO_class.create_core core in
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let inact = check MO_class.create_inactive inact in
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let act = check MO_class.create_active act in
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let virt = check MO_class.create_virtual virt in
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let del = check MO_class.create_deleted del in
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apply_class core ;
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apply_class inact ;
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apply_class act ;
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apply_class virt ;
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apply_class del ;
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for i=1 to (Array.length mo_class)
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do
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if (mo_class.(i-1) = None) then
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failwith (Printf.sprintf "Orbital %d is not specified (mo_num = %d)" i mo_num)
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done;
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(* Debug output *)
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MO_class.to_string core |> print_endline ;
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MO_class.to_string inact |> print_endline ;
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MO_class.to_string act |> print_endline ;
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MO_class.to_string virt |> print_endline ;
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MO_class.to_string del |> print_endline ;
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let data =
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Array.to_list mo_class
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|> List.map (fun x -> match x with
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|None -> assert false
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| Some x -> MO_class.to_string x
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)
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in
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Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data
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|> Ezfio.set_mo_basis_mo_class
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let get () =
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let data =
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match Input.Electrons.read () with
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| None -> failwith "Unable to read electrons"
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| Some x -> x
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in
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let elec_alpha_num =
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Elec_alpha_number.to_int data.Input.Electrons.elec_alpha_num
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and elec_beta_num =
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Elec_beta_number.to_int data.Input.Electrons.elec_beta_num
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in
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let data =
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match Input.Mo_basis.read () with
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| None -> failwith "Unable to read MOs"
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| Some x -> x
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in
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let mo_num =
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MO_number.to_int data.Input.Mo_basis.mo_num
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in
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let n_int =
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try N_int_number.of_int (Ezfio.get_determinants_n_int ())
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with _ -> Bitlist.n_int_of_mo_num mo_num
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in
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Printf.printf "Electrons: %d %d\n" elec_alpha_num elec_beta_num;
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Printf.printf "MO : %d\n" mo_num;
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Printf.printf "n_int: %d\n" (N_int_number.to_int n_int);
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let rec work ?(core="[") ?(inact="[") ?(act="[") ?(virt="[") ?(del="[") i l =
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match l with
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| [] ->
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let (core, inact, act, virt, del) =
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(core ^"]",
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inact ^"]",
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act ^"]",
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virt ^"]",
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del ^"]")
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in
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set ~core ~inact ~act ~virt ~del
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| (MO_class.Core _) :: rest ->
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work ~core:(Printf.sprintf "%s,%d" core i) ~inact ~act ~virt ~del (i+1) rest
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| (MO_class.Inactive _) :: rest ->
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work ~inact:(Printf.sprintf "%s,%d" inact i) ~core ~act ~virt ~del (i+1) rest
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| (MO_class.Active _) :: rest ->
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work ~act:(Printf.sprintf "%s,%d" act i) ~inact ~core ~virt ~del (i+1) rest
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| (MO_class.Virtual _) :: rest ->
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work ~virt:(Printf.sprintf "%s,%d" virt i) ~inact ~act ~core ~del (i+1) rest
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| (MO_class.Deleted _) :: rest ->
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work ~del:(Printf.sprintf "%s,%d" del i) ~inact ~act ~virt ~core (i+1) rest
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in
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work 1 (Array.to_list data.Input.Mo_basis.mo_class)
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let run ~q ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_filename =
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Ezfio.set_file ezfio_filename ;
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if not (Ezfio.has_mo_basis_mo_num ()) then
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failwith "mo_basis/mo_num not found" ;
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if q then
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get ()
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else
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set ~core ~inact ~act ~virt ~del
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let () =
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let open Command_line in
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begin
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"Set the orbital classes in an EZFIO directory. The range of MOs has the form : \"[36-53,72-107,126-131]\"."
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|> set_footer_doc ;
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[ { opt=Optional ; short='c'; long="core";
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arg=With_arg "<range>";
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doc="Range of core MOs." };
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{ opt=Optional ; short='i'; long="inact";
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arg=With_arg "<range>";
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doc="Range of inactive MOs." };
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{ opt=Optional ; short='a'; long="act";
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arg=With_arg "<range>";
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doc="Range of active MOs." };
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{ opt=Optional ; short='v'; long="virt";
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arg=With_arg "<range>";
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doc="Range of virtual MOs." };
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{ opt=Optional ; short='d'; long="del";
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arg=With_arg "<range>";
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doc="Range of deleted MOs." };
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{ opt=Optional ; short='q'; long="query";
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arg=Without_arg;
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doc="Print the current MO classes." };
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anonymous "EZFIO_DIR" Mandatory "EZFIO directory.";
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] |> set_specs
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end;
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(* Handle options *)
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let core = Command_line.get "core"
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and inact = Command_line.get "inact"
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and act = Command_line.get "act"
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and virt = Command_line.get "virt"
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and del = Command_line.get "del"
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and q = Command_line.get_bool "query"
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in
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let ezfio_filename =
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match Command_line.anon_args () with
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| [x] -> x
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| _ -> (Command_line.help () ; failwith "EZFIO_FILE is missing")
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in
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run ~q ?core ?inact ?act ?virt ?del ezfio_filename
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