diff --git a/data/ezfio_defaults/hartree_fock.ezfio_default b/data/ezfio_defaults/hartree_fock.ezfio_default deleted file mode 100644 index 048a3c77..00000000 --- a/data/ezfio_defaults/hartree_fock.ezfio_default +++ /dev/null @@ -1,4 +0,0 @@ -hartree_fock - n_it_scf_max 200 - thresh_scf 1.e-10 - guess "Huckel" diff --git a/ocaml/Input_hartree_fock.ml b/ocaml/Input_hartree_fock.ml deleted file mode 100644 index 82110647..00000000 --- a/ocaml/Input_hartree_fock.ml +++ /dev/null @@ -1,128 +0,0 @@ -open Qptypes;; -open Qputils;; -open Core.Std;; - -module Hartree_fock : sig - type t = - { n_it_scf_max : Strictly_positive_int.t; - thresh_scf : Threshold.t; - guess : MO_guess.t; - } with sexp - ;; - val read : unit -> t option - val write : t -> unit - val to_string : t -> string - val to_rst : t -> Rst_string.t - val of_rst : Rst_string.t -> t option -end = struct - type t = - { n_it_scf_max : Strictly_positive_int.t; - thresh_scf : Threshold.t; - guess : MO_guess.t; - } with sexp - ;; - - let get_default = Qpackage.get_ezfio_default "hartree_fock";; - - let read_n_it_scf_max () = - if not (Ezfio.has_hartree_fock_n_it_scf_max ()) then - get_default "n_it_scf_max" - |> Int.of_string - |> Ezfio.set_hartree_fock_n_it_scf_max - ; - Ezfio.get_hartree_fock_n_it_scf_max () - |> Strictly_positive_int.of_int - ;; - - let write_n_it_scf_max n_it_scf_max = - Strictly_positive_int.to_int n_it_scf_max - |> Ezfio.set_hartree_fock_n_it_scf_max - ;; - - let read_thresh_scf () = - if not (Ezfio.has_hartree_fock_thresh_scf()) then - get_default "thresh_scf" - |> Float.of_string - |> Ezfio.set_hartree_fock_thresh_scf - ; - Ezfio.get_hartree_fock_thresh_scf () - |> Threshold.of_float - ;; - - let write_thresh_scf thresh_scf = - Threshold.to_float thresh_scf - |> Ezfio.set_hartree_fock_thresh_scf - ;; - - let read_guess () = - if not (Ezfio.has_hartree_fock_guess ()) then - get_default "guess" - |> String.strip ~drop:(fun x -> x = '"') - |> Ezfio.set_hartree_fock_guess - ; - Ezfio.get_hartree_fock_guess () - |> MO_guess.of_string - ;; - - let write_guess guess = - MO_guess.to_string guess - |> Ezfio.set_hartree_fock_guess - ;; - - let read () = - Some - { n_it_scf_max = read_n_it_scf_max (); - thresh_scf = read_thresh_scf (); - guess = read_guess (); - } - ;; - - - let write { n_it_scf_max ; - thresh_scf ; - guess ; - } = - write_n_it_scf_max n_it_scf_max; - write_thresh_scf thresh_scf; - write_guess guess - ;; - - - let to_string b = - Printf.sprintf " -n_it_scf_max = %s -thresh_scf = %s -guess = %s -" - (Strictly_positive_int.to_string b.n_it_scf_max) - (Threshold.to_string b.thresh_scf) - (MO_guess.to_string b.guess) - ;; - - let to_rst b = - Printf.sprintf " -Type of MO guess [ Huckel | HCore ] :: - - guess = %s - -Max number of SCF iterations :: - - n_it_scf_max = %s - -SCF convergence criterion (on energy) :: - - thresh_scf = %s - -" - (MO_guess.to_string b.guess) - (Strictly_positive_int.to_string b.n_it_scf_max) - (Threshold.to_string b.thresh_scf) - |> Rst_string.of_string - ;; - - include Generic_input_of_rst;; - let of_rst = of_rst t_of_sexp;; - -end - - diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index 7ad415b2..ca7eee70 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -108,9 +108,9 @@ def get_type_dict(): fancy_type['logical'] = Type(None, "bool", "logical") fancy_type['bool'] = Type(None, "bool", "logical") - fancy_type['character*32'] = Type(None, "string", "character*32") - fancy_type['character*60'] = Type(None, "string", "character*60") - fancy_type['character*256'] = Type(None, "string", "character*256") + fancy_type['character*(32)'] = Type(None, "string", "character*(32)") + fancy_type['character*(60)'] = Type(None, "string", "character*(60)") + fancy_type['character*(256)'] = Type(None, "string", "character*(256)") # ~#~#~#~#~#~#~#~ # # q p _ t y p e s # @@ -457,7 +457,7 @@ def save_ezfio_default(module_lower, str_ezfio_default): f.write(str_ezfio_default) -def create_ocaml_input(dict_ezfio_cfg): +def create_ocaml_input(dict_ezfio_cfg,module_lower): # ~#~#~#~# # # I n i t # @@ -492,7 +492,7 @@ def create_ocaml_input(dict_ezfio_cfg): "open Qputils;;", "open Core.Std;;", "", - "module Full_ci : sig"] + "module {0} : sig".format(module_lower.capitalize())] template += [e_glob.create_type()] @@ -612,7 +612,7 @@ def main(): # O c a m l # # ~#~#~#~#~#~# - str_ocaml_input = create_ocaml_input(dict_ezfio_cfg) + str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower) save_ocaml_input(module_lower, str_ocaml_input) # ~#~#~#~#~#~#~#~# diff --git a/src/Hartree_Fock/EZFIO.cfg b/src/Hartree_Fock/EZFIO.cfg new file mode 100644 index 00000000..376ef315 --- /dev/null +++ b/src/Hartree_Fock/EZFIO.cfg @@ -0,0 +1,22 @@ +[thresh_SCF] +type: Threshold +doc: Threshold on the convergence of the Hartree Fock energy +interface: input +default: 1.e-10 + +[n_it_scf_max] +type: Strictly_positive_int +doc: Maximum number of SCF iterations +interface: input +default: 200 + +[mo_guess_type] +type: character*(32) +doc: Initial MO guess. Can be [ Huckel | HCore ] +interface: input +default: Huckel + +[energy] +type: double precision +doc: "Calculated HF energy" +interface: output \ No newline at end of file diff --git a/src/Hartree_Fock/hartree_fock.ezfio_config b/src/Hartree_Fock/hartree_fock.ezfio_config deleted file mode 100644 index 3909f652..00000000 --- a/src/Hartree_Fock/hartree_fock.ezfio_config +++ /dev/null @@ -1,6 +0,0 @@ -hartree_fock - thresh_scf double precision - n_it_scf_max integer - energy double precision - guess character*(32) - diff --git a/src/Hartree_Fock/options.irp.f b/src/Hartree_Fock/options.irp.f deleted file mode 100644 index 22f86d6c..00000000 --- a/src/Hartree_Fock/options.irp.f +++ /dev/null @@ -1,35 +0,0 @@ -BEGIN_SHELL [ /usr/bin/python ] -from ezfio_with_default import EZFIO_Provider -T = EZFIO_Provider() -T.set_type ( "double precision" ) -T.set_name ( "thresh_SCF" ) -T.set_doc ( "Threshold on the convergence of the Hartree Fock energy" ) -T.set_ezfio_dir ( "Hartree_Fock" ) -T.set_ezfio_name( "thresh_SCF" ) -T.set_output ( "output_Hartree_Fock" ) -print T - -T = EZFIO_Provider() -T.set_type ( "integer" ) -T.set_name ( "n_it_scf_max" ) -T.set_doc ( "Maximum number of SCF iterations" ) -T.set_ezfio_dir ( "Hartree_Fock" ) -T.set_ezfio_name( "n_it_scf_max" ) -T.set_output ( "output_Hartree_Fock" ) -print T - -T = EZFIO_Provider() -T.set_type ( "character*(32)" ) -T.set_name ( "mo_guess_type" ) -T.set_doc ( "Initial MO guess. Can be [ Huckel | HCore ]" ) -T.set_ezfio_dir ( "Hartree_Fock" ) -T.set_ezfio_name( "guess" ) -T.set_output ( "output_Hartree_Fock" ) -print T - - -END_SHELL - - - -