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Input_bi_ints is written by qp_edit

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This commit is contained in:
Anthony Scemama 2014-11-03 22:33:32 +01:00
parent f9fe342c58
commit a6d2892ab7
2 changed files with 58 additions and 4 deletions
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56
ocaml/Input_bi_integrals.ml
View File

@ -13,7 +13,8 @@ module Bielec_integrals : sig
direct : bool; direct : bool;
} with sexp } with sexp
;; ;;
val read : unit -> t val read : unit -> t
val write : t -> unit
val to_string : t -> string val to_string : t -> string
val to_rst : t -> Rst_string.t val to_rst : t -> Rst_string.t
val of_rst : Rst_string.t -> t val of_rst : Rst_string.t -> t
@ -40,6 +41,11 @@ end = struct
Ezfio.get_bielec_integrals_read_ao_integrals () Ezfio.get_bielec_integrals_read_ao_integrals ()
;; ;;
let write_read_ao_integrals =
Ezfio.set_bielec_integrals_read_ao_integrals
;;
let read_read_mo_integrals () = let read_read_mo_integrals () =
if not (Ezfio.has_bielec_integrals_read_mo_integrals ()) then if not (Ezfio.has_bielec_integrals_read_mo_integrals ()) then
get_default "read_mo_integrals" get_default "read_mo_integrals"
@ -49,6 +55,11 @@ end = struct
Ezfio.get_bielec_integrals_read_mo_integrals () Ezfio.get_bielec_integrals_read_mo_integrals ()
;; ;;
let write_read_mo_integrals =
Ezfio.set_bielec_integrals_read_mo_integrals
;;
let read_write_ao_integrals () = let read_write_ao_integrals () =
if not (Ezfio.has_bielec_integrals_write_ao_integrals ()) then if not (Ezfio.has_bielec_integrals_write_ao_integrals ()) then
get_default "write_ao_integrals" get_default "write_ao_integrals"
@ -58,6 +69,11 @@ end = struct
Ezfio.get_bielec_integrals_write_ao_integrals () Ezfio.get_bielec_integrals_write_ao_integrals ()
;; ;;
let write_write_ao_integrals =
Ezfio.set_bielec_integrals_write_ao_integrals
;;
let read_write_mo_integrals () = let read_write_mo_integrals () =
if not (Ezfio.has_bielec_integrals_write_mo_integrals ()) then if not (Ezfio.has_bielec_integrals_write_mo_integrals ()) then
get_default "write_mo_integrals" get_default "write_mo_integrals"
@ -67,6 +83,11 @@ end = struct
Ezfio.get_bielec_integrals_write_mo_integrals () Ezfio.get_bielec_integrals_write_mo_integrals ()
;; ;;
let write_write_mo_integrals =
Ezfio.set_bielec_integrals_write_mo_integrals
;;
let read_direct () = let read_direct () =
if not (Ezfio.has_bielec_integrals_direct ()) then if not (Ezfio.has_bielec_integrals_direct ()) then
get_default "direct" get_default "direct"
@ -76,6 +97,11 @@ end = struct
Ezfio.get_bielec_integrals_direct () Ezfio.get_bielec_integrals_direct ()
;; ;;
let write_direct =
Ezfio.set_bielec_integrals_direct
;;
let read_threshold_ao () = let read_threshold_ao () =
if not (Ezfio.has_bielec_integrals_threshold_ao ()) then if not (Ezfio.has_bielec_integrals_threshold_ao ()) then
get_default "threshold_ao" get_default "threshold_ao"
@ -86,6 +112,12 @@ end = struct
|> Threshold.of_float |> Threshold.of_float
;; ;;
let write_threshold_ao t =
Threshold.to_float t
|> Ezfio.set_bielec_integrals_threshold_ao
;;
let read_threshold_mo () = let read_threshold_mo () =
if not (Ezfio.has_bielec_integrals_threshold_mo ()) then if not (Ezfio.has_bielec_integrals_threshold_mo ()) then
get_default "threshold_mo" get_default "threshold_mo"
@ -96,6 +128,12 @@ end = struct
|> Threshold.of_float |> Threshold.of_float
;; ;;
let write_threshold_mo t =
Threshold.to_float t
|> Ezfio.set_bielec_integrals_threshold_mo
;;
let read ()= let read ()=
let result = let result =
{ read_ao_integrals = read_read_ao_integrals(); { read_ao_integrals = read_read_ao_integrals();
@ -115,6 +153,22 @@ end = struct
result result
;; ;;
let write b =
if (b.read_ao_integrals &&
b.write_ao_integrals) then
failwith "Read and Write AO integrals are both true.";
if (b.read_mo_integrals &&
b.write_mo_integrals) then
failwith "Read and Write MO integrals are both true.";
write_read_ao_integrals b.read_ao_integrals;
write_read_mo_integrals b.read_mo_integrals;
write_write_ao_integrals b.write_ao_integrals ;
write_write_mo_integrals b.write_mo_integrals ;
write_threshold_ao b.threshold_ao;
write_threshold_mo b.threshold_mo;
write_direct b.direct;
;;
let to_string b = let to_string b =
Printf.sprintf " Printf.sprintf "
read_ao_integrals = %s read_ao_integrals = %s

6
ocaml/qp_edit.ml
View File

@ -92,10 +92,10 @@ let set str s =
*) *)
| Nuclei -> | Nuclei ->
Input.Nuclei.of_rst str Input.Nuclei.of_rst str
|> Input.Nuclei.write; |> Input.Nuclei.write
| Bielec_integrals -> | Bielec_integrals ->
let b = Input.Bielec_integrals.of_rst str in Input.Bielec_integrals.of_rst str
print_string (Input.Bielec_integrals.to_string b); |> Input.Bielec_integrals.write
(* (*
| Ao_basis -> | Ao_basis ->
*) *)