quantum_package/ocaml/Input_bi_integrals.ml

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 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 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 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 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 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 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 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 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 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