LCPQ
/
quantum_package
mirror of https://github.com/LCPQ/quantum_package
10
0
Fork 0
Code Issues Releases Wiki Activity

Add EZFIO.cfg to Hartree_fock

This commit is contained in:
Thomas Applencourt 2015-03-30 11:16:15 +02:00
parent 1cb8a7bdd9
commit 53f473cfae
6 changed files with 28 additions and 179 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
data/ezfio_defaults/hartree_fock.ezfio_default
View File

@ -1,4 +0,0 @@
hartree_fock
n_it_scf_max 200
thresh_scf 1.e-10
guess "Huckel"

128
ocaml/Input_hartree_fock.ml
View File

@ -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

12
scripts/ezfio_interface/ei_handler.py
View File

@ -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)
# ~#~#~#~#~#~#~#~#

22
src/Hartree_Fock/EZFIO.cfg Normal file
View File

@ -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

6
src/Hartree_Fock/hartree_fock.ezfio_config
View File

@ -1,6 +0,0 @@
hartree_fock
thresh_scf double precision
n_it_scf_max integer
energy double precision
guess character*(32)

35
src/Hartree_Fock/options.irp.f
View File

@ -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