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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-30 18:23:37 +01:00
qp2/ocaml/Input_bi_integrals.ml
2019-01-25 11:39:31 +01:00

229 lines
5.9 KiB
OCaml

open Qptypes;;
open Qputils;;
open Core;;
module Bielec_integrals : sig
type t =
{ read_ao_integrals : bool;
read_mo_integrals : bool;
write_ao_integrals : bool;
write_mo_integrals : bool;
threshold_ao : Threshold.t;
threshold_mo : Threshold.t;
direct : bool;
} [@@deriving 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 =
{ read_ao_integrals : bool;
read_mo_integrals : bool;
write_ao_integrals : bool;
write_mo_integrals : bool;
threshold_ao : Threshold.t;
threshold_mo : Threshold.t;
direct : bool;
} [@@deriving sexp]
;;
let get_default = Qpackage.get_ezfio_default "bielec_integrals";;
let read_read_ao_integrals () =
if not (Ezfio.has_bielec_integrals_read_ao_integrals ()) then
get_default "read_ao_integrals"
|> Bool.of_string
|> Ezfio.set_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 () =
if not (Ezfio.has_bielec_integrals_read_mo_integrals ()) then
get_default "read_mo_integrals"
|> Bool.of_string
|> Ezfio.set_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 () =
if not (Ezfio.has_bielec_integrals_write_ao_integrals ()) then
get_default "write_ao_integrals"
|> Bool.of_string
|> Ezfio.set_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 () =
if not (Ezfio.has_bielec_integrals_write_mo_integrals ()) then
get_default "write_mo_integrals"
|> Bool.of_string
|> Ezfio.set_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 () =
if not (Ezfio.has_bielec_integrals_direct ()) then
get_default "direct"
|> Bool.of_string
|> Ezfio.set_bielec_integrals_direct
;
Ezfio.get_bielec_integrals_direct ()
;;
let write_direct =
Ezfio.set_bielec_integrals_direct
;;
let read_threshold_ao () =
if not (Ezfio.has_bielec_integrals_threshold_ao ()) then
get_default "threshold_ao"
|> Float.of_string
|> Ezfio.set_bielec_integrals_threshold_ao
;
Ezfio.get_bielec_integrals_threshold_ao ()
|> Threshold.of_float
;;
let write_threshold_ao t =
Threshold.to_float t
|> Ezfio.set_bielec_integrals_threshold_ao
;;
let read_threshold_mo () =
if not (Ezfio.has_bielec_integrals_threshold_mo ()) then
get_default "threshold_mo"
|> Float.of_string
|> Ezfio.set_bielec_integrals_threshold_mo
;
Ezfio.get_bielec_integrals_threshold_mo ()
|> Threshold.of_float
;;
let write_threshold_mo t =
Threshold.to_float t
|> Ezfio.set_bielec_integrals_threshold_mo
;;
let read ()=
let result =
{ read_ao_integrals = read_read_ao_integrals();
read_mo_integrals = read_read_mo_integrals () ;
write_ao_integrals = read_write_ao_integrals ();
write_mo_integrals = read_write_mo_integrals ();
threshold_ao = read_threshold_ao ();
threshold_mo = read_threshold_mo ();
direct = read_direct () ;
} in
if (result.read_ao_integrals &&
result.write_ao_integrals) then
failwith "Read and Write AO integrals are both true.";
if (result.read_mo_integrals &&
result.write_mo_integrals) then
failwith "Read and Write MO integrals are both true.";
Some 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 =
Printf.sprintf "
read_ao_integrals = %s
read_mo_integrals = %s
write_ao_integrals = %s
write_mo_integrals = %s
threshold_ao = %s
threshold_mo = %s
direct = %s
"
(Bool.to_string b.read_ao_integrals)
(Bool.to_string b.read_mo_integrals)
(Bool.to_string b.write_ao_integrals)
(Bool.to_string b.write_mo_integrals)
(Threshold.to_string b.threshold_ao)
(Threshold.to_string b.threshold_mo)
(Bool.to_string b.direct)
;;
let to_rst b =
Printf.sprintf "
Read AO/MO integrals from disk ::
read_ao_integrals = %s
read_mo_integrals = %s
Write AO/MO integrals to disk ::
write_ao_integrals = %s
write_mo_integrals = %s
Thresholds on integrals ::
threshold_ao = %s
threshold_mo = %s
Direct calculation of integrals ::
direct = %s
"
(Bool.to_string b.read_ao_integrals)
(Bool.to_string b.read_mo_integrals)
(Bool.to_string b.write_ao_integrals)
(Bool.to_string b.write_mo_integrals)
(Threshold.to_string b.threshold_ao)
(Threshold.to_string b.threshold_mo)
(Bool.to_string b.direct)
|> Rst_string.of_string
;;
include Generic_input_of_rst;;
let of_rst = of_rst t_of_sexp;;
end