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Removed input_cis.ml

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This commit is contained in:
Anthony Scemama 2015-01-19 16:41:21 +01:00
parent 8ad5ab45fc
commit 42dacb1405
5 changed files with 1 additions and 169 deletions
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4
Makefile
View File

@ -1,7 +1,3 @@
IRPF90_TGZ = irpf90-latest-noarch-src.tar.gz
EZFIO_TGZ = EZFIO.latest.tar.gz
FETCH_FROM_WEB=./scripts/fetch_from_web.py
BLUE=
BLACK=(B

1
ocaml/Input.ml
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@ -6,7 +6,6 @@ open Core.Std;;
include Input_ao_basis;;
include Input_bi_integrals;;
include Input_bitmasks;;
include Input_cis;;
include Input_cisd_sc2;;
include Input_determinants;;
include Input_electrons;;

156
ocaml/Input_cis.ml
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@ -1,156 +0,0 @@
open Qptypes;;
open Qputils;;
open Core.Std;;
module Cis_dressed : sig
type t =
{ n_state_cis : States_number.t;
n_core_cis : Positive_int.t;
n_act_cis : Positive_int.t;
mp2_dressing : bool;
standard_doubles : bool;
en_2_2 : bool;
} with sexp
;;
val read : unit -> t option
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_state_cis : States_number.t;
n_core_cis : Positive_int.t;
n_act_cis : Positive_int.t;
mp2_dressing : bool;
standard_doubles : bool;
en_2_2 : bool;
} with sexp
;;
let get_default = Qpackage.get_ezfio_default "cis_dressed";;
let read_n_state_cis () =
if not (Ezfio.has_cis_dressed_n_state_cis ()) then
get_default "n_state_cis"
|> Int.of_string
|> Ezfio.set_cis_dressed_n_state_cis
;
Ezfio.get_cis_dressed_n_state_cis ()
|> States_number.of_int
;;
let read_n_core_cis () =
if not (Ezfio.has_cis_dressed_n_core_cis ()) then
get_default "n_core_cis"
|> Int.of_string
|> Ezfio.set_cis_dressed_n_core_cis
;
Ezfio.get_cis_dressed_n_core_cis ()
|> Positive_int.of_int
;;
let read_n_act_cis () =
if not (Ezfio.has_cis_dressed_n_act_cis ()) then
Ezfio.get_mo_basis_mo_tot_num ()
|> Ezfio.set_cis_dressed_n_act_cis
;
Ezfio.get_cis_dressed_n_act_cis ()
|> Positive_int.of_int
;;
let read_mp2_dressing () =
if not (Ezfio.has_cis_dressed_mp2_dressing ()) then
get_default "mp2_dressing"
|> Bool.of_string
|> Ezfio.set_cis_dressed_mp2_dressing
;
Ezfio.get_cis_dressed_mp2_dressing ()
;;
let read_standard_doubles () =
if not (Ezfio.has_cis_dressed_standard_doubles ()) then
get_default "standard_doubles"
|> Bool.of_string
|> Ezfio.set_cis_dressed_standard_doubles
;
Ezfio.get_cis_dressed_standard_doubles ()
;;
let read_en_2_2 () =
if not (Ezfio.has_cis_dressed_en_2_2 ()) then
get_default "en_2_2"
|> Bool.of_string
|> Ezfio.set_cis_dressed_en_2_2
;
Ezfio.get_cis_dressed_en_2_2 ()
;;
let read () =
Some
{ n_state_cis = read_n_state_cis ();
n_core_cis = read_n_core_cis ();
n_act_cis = read_n_act_cis ();
mp2_dressing = read_mp2_dressing ();
standard_doubles = read_standard_doubles ();
en_2_2 = read_en_2_2 ();
}
;;
let to_string b =
Printf.sprintf "
n_state_cis = %s
n_core_cis = %s
n_act_cis = %s
mp2_dressing = %s
standard_doubles = %s
en_2_2 = %s
"
(States_number.to_string b.n_state_cis)
(Positive_int.to_string b.n_core_cis)
(Positive_int.to_string b.n_act_cis)
(Bool.to_string b.mp2_dressing)
(Bool.to_string b.standard_doubles)
(Bool.to_string b.en_2_2)
;;
let to_rst b =
Printf.sprintf "
Number of states ::
n_state_cis = %s
Core and active MOs ::
n_core_cis = %s
n_act_cis = %s
Dress with MP2 perturbation ::
mp2_dressing = %s
Use standard double-excitations ::
standard_doubles = %s
Epstein-Nesbet 2x2 diagonalization ::
en_2_2 = %s
"
(States_number.to_string b.n_state_cis)
(Positive_int.to_string b.n_core_cis)
(Positive_int.to_string b.n_act_cis)
(Bool.to_string b.mp2_dressing)
(Bool.to_string b.standard_doubles)
(Bool.to_string b.en_2_2)
|> Rst_string.of_string
;;
include Generic_input_of_rst;;
let of_rst = of_rst t_of_sexp;;
end

8
ocaml/test_input.ml
View File

@ -39,14 +39,6 @@ let test_bitmasks () =
print_endline (Input.Bitmasks.to_string b);
;;
let test_cis () =
Ezfio.set_file "F2.ezfio" ;
let b = match Input.Cis_dressed.read () with
| Some x -> x
| None -> assert false
in
print_endline (Input.Cis_dressed.to_string b);
;;
let test_dets () =
Ezfio.set_file "F2.ezfio" ;

1
scripts/install_ezfio.sh
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@ -17,6 +17,7 @@ fi
cd ${QPACKAGE_ROOT}
rm -rf -- EZFIO
${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/${BASE}.tar.gz
tar -zxf ${BASE}.tar.gz && rm ${BASE}.tar.gz ||exit 1
mv EZFIO-master EZFIO