mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-13 00:35:28 +02:00
143 lines
3.9 KiB
OCaml
143 lines
3.9 KiB
OCaml
open Qptypes;;
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open Qputils;;
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open Core.Std;;
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module Bielec_integrals : sig
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type t =
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{ read_ao_integrals : bool;
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read_mo_integrals : bool;
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write_ao_integrals : bool;
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write_mo_integrals : bool;
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threshold_ao : Threshold.t;
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threshold_mo : Threshold.t;
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direct : bool;
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} with sexp
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;;
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val read : unit -> t
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val to_string : t -> string
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val of_string : string -> t
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end = struct
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type t =
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{ read_ao_integrals : bool;
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read_mo_integrals : bool;
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write_ao_integrals : bool;
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write_mo_integrals : bool;
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threshold_ao : Threshold.t;
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threshold_mo : Threshold.t;
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direct : bool;
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} with sexp
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;;
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let get_default = Qpackage.get_ezfio_default "bielec_integrals";;
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let read_read_ao_integrals () =
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if not (Ezfio.has_bielec_integrals_read_ao_integrals ()) then
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get_default "read_ao_integrals"
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|> Bool.of_string
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|> Ezfio.set_bielec_integrals_read_ao_integrals
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;
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Ezfio.get_bielec_integrals_read_ao_integrals ()
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;;
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let read_read_mo_integrals () =
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if not (Ezfio.has_bielec_integrals_read_mo_integrals ()) then
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get_default "read_mo_integrals"
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|> Bool.of_string
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|> Ezfio.set_bielec_integrals_read_mo_integrals
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;
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Ezfio.get_bielec_integrals_read_mo_integrals ()
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;;
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let read_write_ao_integrals () =
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if not (Ezfio.has_bielec_integrals_write_ao_integrals ()) then
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get_default "write_ao_integrals"
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|> Bool.of_string
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|> Ezfio.set_bielec_integrals_write_ao_integrals
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;
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Ezfio.get_bielec_integrals_write_ao_integrals ()
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;;
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let read_write_mo_integrals () =
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if not (Ezfio.has_bielec_integrals_write_mo_integrals ()) then
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get_default "write_mo_integrals"
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|> Bool.of_string
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|> Ezfio.set_bielec_integrals_write_mo_integrals
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;
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Ezfio.get_bielec_integrals_write_mo_integrals ()
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;;
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let read_direct () =
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if not (Ezfio.has_bielec_integrals_direct ()) then
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get_default "direct"
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|> Bool.of_string
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|> Ezfio.set_bielec_integrals_direct
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;
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Ezfio.get_bielec_integrals_direct ()
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;;
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let read_threshold_ao () =
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if not (Ezfio.has_bielec_integrals_threshold_ao ()) then
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get_default "threshold_ao"
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|> Float.of_string
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|> Ezfio.set_bielec_integrals_threshold_ao
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;
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Ezfio.get_bielec_integrals_threshold_ao ()
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|> Threshold.of_float
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;;
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let read_threshold_mo () =
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if not (Ezfio.has_bielec_integrals_threshold_mo ()) then
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get_default "threshold_mo"
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|> Float.of_string
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|> Ezfio.set_bielec_integrals_threshold_mo
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;
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Ezfio.get_bielec_integrals_threshold_mo ()
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|> Threshold.of_float
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;;
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let read ()=
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let result =
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{ read_ao_integrals = read_read_ao_integrals();
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read_mo_integrals = read_read_mo_integrals () ;
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write_ao_integrals = read_write_ao_integrals ();
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write_mo_integrals = read_write_mo_integrals ();
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threshold_ao = read_threshold_ao ();
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threshold_mo = read_threshold_mo ();
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direct = read_direct () ;
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} in
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if (result.read_ao_integrals &&
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result.write_ao_integrals) then
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failwith "Read and Write AO integrals are both true.";
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if (result.read_mo_integrals &&
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result.write_mo_integrals) then
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failwith "Read and Write MO integrals are both true.";
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result
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;;
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let to_string b =
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Printf.sprintf "read_ao_integrals = %s
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read_mo_integrals = %s
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write_ao_integrals = %s
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write_mo_integrals = %s
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threshold_ao = %s
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threshold_mo = %s
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direct = %s
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"
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(Bool.to_string b.read_ao_integrals)
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(Bool.to_string b.read_mo_integrals)
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(Bool.to_string b.write_ao_integrals)
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(Bool.to_string b.write_mo_integrals)
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(Threshold.to_string b.threshold_ao)
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(Threshold.to_string b.threshold_mo)
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(Bool.to_string b.direct)
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;;
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let of_string s =
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input_to_sexp s
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|> t_of_sexp
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;;
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end
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