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https://github.com/LCPQ/quantum_package
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Add EZFIO.cfg to Hartree_fock
This commit is contained in:
Thomas Applencourt
parent
1cb8a7bdd9
commit
53f473cfae
@ -1,4 +0,0 @@
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hartree_fock
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n_it_scf_max 200
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thresh_scf 1.e-10
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guess "Huckel"
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@ -1,128 +0,0 @@
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open Qptypes;;
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open Qputils;;
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open Core.Std;;
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module Hartree_fock : sig
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type t =
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{ n_it_scf_max : Strictly_positive_int.t;
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thresh_scf : Threshold.t;
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guess : MO_guess.t;
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} with sexp
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;;
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val read : unit -> t option
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val write : t -> unit
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val to_string : t -> string
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val to_rst : t -> Rst_string.t
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val of_rst : Rst_string.t -> t option
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end = struct
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type t =
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{ n_it_scf_max : Strictly_positive_int.t;
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thresh_scf : Threshold.t;
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guess : MO_guess.t;
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} with sexp
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;;
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let get_default = Qpackage.get_ezfio_default "hartree_fock";;
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let read_n_it_scf_max () =
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if not (Ezfio.has_hartree_fock_n_it_scf_max ()) then
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get_default "n_it_scf_max"
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|> Int.of_string
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|> Ezfio.set_hartree_fock_n_it_scf_max
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;
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Ezfio.get_hartree_fock_n_it_scf_max ()
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|> Strictly_positive_int.of_int
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;;
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let write_n_it_scf_max n_it_scf_max =
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Strictly_positive_int.to_int n_it_scf_max
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|> Ezfio.set_hartree_fock_n_it_scf_max
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;;
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let read_thresh_scf () =
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if not (Ezfio.has_hartree_fock_thresh_scf()) then
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get_default "thresh_scf"
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|> Float.of_string
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|> Ezfio.set_hartree_fock_thresh_scf
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;
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Ezfio.get_hartree_fock_thresh_scf ()
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|> Threshold.of_float
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;;
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let write_thresh_scf thresh_scf =
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Threshold.to_float thresh_scf
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|> Ezfio.set_hartree_fock_thresh_scf
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;;
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let read_guess () =
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if not (Ezfio.has_hartree_fock_guess ()) then
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get_default "guess"
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|> String.strip ~drop:(fun x -> x = '"')
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|> Ezfio.set_hartree_fock_guess
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;
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Ezfio.get_hartree_fock_guess ()
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|> MO_guess.of_string
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;;
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let write_guess guess =
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MO_guess.to_string guess
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|> Ezfio.set_hartree_fock_guess
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;;
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let read () =
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Some
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{ n_it_scf_max = read_n_it_scf_max ();
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thresh_scf = read_thresh_scf ();
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guess = read_guess ();
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}
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;;
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let write { n_it_scf_max ;
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thresh_scf ;
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guess ;
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} =
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write_n_it_scf_max n_it_scf_max;
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write_thresh_scf thresh_scf;
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write_guess guess
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;;
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let to_string b =
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Printf.sprintf "
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n_it_scf_max = %s
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thresh_scf = %s
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guess = %s
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"
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(Strictly_positive_int.to_string b.n_it_scf_max)
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(Threshold.to_string b.thresh_scf)
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(MO_guess.to_string b.guess)
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;;
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let to_rst b =
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Printf.sprintf "
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Type of MO guess [ Huckel | HCore ] ::
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guess = %s
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Max number of SCF iterations ::
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n_it_scf_max = %s
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SCF convergence criterion (on energy) ::
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thresh_scf = %s
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"
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(MO_guess.to_string b.guess)
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(Strictly_positive_int.to_string b.n_it_scf_max)
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(Threshold.to_string b.thresh_scf)
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|> Rst_string.of_string
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;;
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include Generic_input_of_rst;;
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let of_rst = of_rst t_of_sexp;;
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end
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@ -108,9 +108,9 @@ def get_type_dict():
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fancy_type['logical'] = Type(None, "bool", "logical")
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fancy_type['bool'] = Type(None, "bool", "logical")
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fancy_type['character*32'] = Type(None, "string", "character*32")
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fancy_type['character*60'] = Type(None, "string", "character*60")
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fancy_type['character*256'] = Type(None, "string", "character*256")
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fancy_type['character*(32)'] = Type(None, "string", "character*(32)")
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fancy_type['character*(60)'] = Type(None, "string", "character*(60)")
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fancy_type['character*(256)'] = Type(None, "string", "character*(256)")
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# ~#~#~#~#~#~#~#~ #
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# q p _ t y p e s #
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@ -457,7 +457,7 @@ def save_ezfio_default(module_lower, str_ezfio_default):
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f.write(str_ezfio_default)
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def create_ocaml_input(dict_ezfio_cfg):
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def create_ocaml_input(dict_ezfio_cfg,module_lower):
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# ~#~#~#~# #
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# I n i t #
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@ -492,7 +492,7 @@ def create_ocaml_input(dict_ezfio_cfg):
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"open Qputils;;",
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"open Core.Std;;",
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"",
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"module Full_ci : sig"]
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"module {0} : sig".format(module_lower.capitalize())]
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template += [e_glob.create_type()]
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@ -612,7 +612,7 @@ def main():
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# O c a m l #
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# ~#~#~#~#~#~#
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str_ocaml_input = create_ocaml_input(dict_ezfio_cfg)
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str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower)
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save_ocaml_input(module_lower, str_ocaml_input)
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# ~#~#~#~#~#~#~#~#
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22
src/Hartree_Fock/EZFIO.cfg
Normal file
22
src/Hartree_Fock/EZFIO.cfg
Normal file
@ -0,0 +1,22 @@
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[thresh_SCF]
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type: Threshold
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doc: Threshold on the convergence of the Hartree Fock energy
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interface: input
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default: 1.e-10
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[n_it_scf_max]
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type: Strictly_positive_int
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doc: Maximum number of SCF iterations
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interface: input
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default: 200
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[mo_guess_type]
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type: character*(32)
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doc: Initial MO guess. Can be [ Huckel | HCore ]
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interface: input
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default: Huckel
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[energy]
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type: double precision
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doc: "Calculated HF energy"
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interface: output
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@ -1,6 +0,0 @@
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hartree_fock
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thresh_scf double precision
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n_it_scf_max integer
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energy double precision
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guess character*(32)
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@ -1,35 +0,0 @@
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BEGIN_SHELL [ /usr/bin/python ]
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from ezfio_with_default import EZFIO_Provider
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T = EZFIO_Provider()
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T.set_type ( "double precision" )
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T.set_name ( "thresh_SCF" )
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T.set_doc ( "Threshold on the convergence of the Hartree Fock energy" )
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T.set_ezfio_dir ( "Hartree_Fock" )
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T.set_ezfio_name( "thresh_SCF" )
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T.set_output ( "output_Hartree_Fock" )
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print T
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T = EZFIO_Provider()
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T.set_type ( "integer" )
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T.set_name ( "n_it_scf_max" )
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T.set_doc ( "Maximum number of SCF iterations" )
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T.set_ezfio_dir ( "Hartree_Fock" )
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T.set_ezfio_name( "n_it_scf_max" )
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T.set_output ( "output_Hartree_Fock" )
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print T
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T = EZFIO_Provider()
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T.set_type ( "character*(32)" )
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T.set_name ( "mo_guess_type" )
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T.set_doc ( "Initial MO guess. Can be [ Huckel | HCore ]" )
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T.set_ezfio_dir ( "Hartree_Fock" )
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T.set_ezfio_name( "guess" )
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T.set_output ( "output_Hartree_Fock" )
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print T
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END_SHELL
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