open Qptypes;; open Qputils;; open Core.Std;; 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; } with sexp ;; val read : unit -> t val write : t -> unit val to_string : t -> string val to_rst : t -> Rst_string.t val of_rst : Rst_string.t -> t 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; } with 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."; 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 ;; let of_rst s = let s = Rst_string.to_string s |> String.split ~on:'\n' |> List.filter ~f:(fun line -> String.contains line '=') |> List.map ~f:(fun line -> "("^( String.tr line ~target:'=' ~replacement:' ' )^")" ) |> String.concat in Sexp.of_string ("("^s^")") |> t_of_sexp ;; end