159 lines
4.0 KiB
OCaml
159 lines
4.0 KiB
OCaml
open Qptypes;;
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open Qputils;;
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open Core;;
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module Bitmasks : sig
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type t =
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{ n_int : N_int_number.t;
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bit_kind : Bit_kind.t;
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n_mask_gen : Bitmask_number.t;
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generators : int64 array;
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n_mask_cas : Bitmask_number.t;
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cas : int64 array;
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} [@@deriving sexp]
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;;
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val read : unit -> t option
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val to_string : t -> string
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end = struct
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type t =
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{ n_int : N_int_number.t;
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bit_kind : Bit_kind.t;
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n_mask_gen : Bitmask_number.t;
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generators : int64 array;
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n_mask_cas : Bitmask_number.t;
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cas : int64 array;
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} [@@deriving sexp]
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;;
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let get_default = Qpackage.get_ezfio_default "bitmasks";;
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let read_n_int () =
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if not (Ezfio.has_bitmasks_n_int()) then
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Ezfio.get_mo_basis_mo_tot_num ()
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|> Bitlist.n_int_of_mo_tot_num
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|> N_int_number.to_int
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|> Ezfio.set_bitmasks_n_int
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;
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Ezfio.get_bitmasks_n_int ()
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|> N_int_number.of_int
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;;
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let read_bit_kind () =
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if not (Ezfio.has_bitmasks_bit_kind ()) then
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Lazy.force Qpackage.bit_kind
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|> Bit_kind.to_int
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|> Ezfio.set_bitmasks_bit_kind
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;
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Ezfio.get_bitmasks_bit_kind ()
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|> Bit_kind.of_int
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;;
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let read_n_mask_gen () =
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if not (Ezfio.has_bitmasks_n_mask_gen ()) then
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Ezfio.set_bitmasks_n_mask_gen 1
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;
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Ezfio.get_bitmasks_n_mask_gen ()
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|> Bitmask_number.of_int
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;;
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let full_mask n_int =
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let range = "[1-"^
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(Int.to_string (Ezfio.get_mo_basis_mo_tot_num ()))^"]"
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in
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MO_class.create_active range
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|> MO_class.to_bitlist n_int
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;;
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let read_generators () =
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if not (Ezfio.has_bitmasks_generators ()) then
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begin
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let n_int =
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read_n_int ()
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in
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let act =
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full_mask n_int
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in
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let result = [ act ; act ; act ; act ; act ; act ]
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|> List.map ~f:(fun x ->
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let y = Bitlist.to_int64_list x in y@y )
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|> List.concat
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in
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let generators = Ezfio.ezfio_array_of_list ~rank:4
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~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result
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in
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Ezfio.set_bitmasks_generators generators
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end;
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Ezfio.get_bitmasks_generators ()
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|> Ezfio.flattened_ezfio
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;;
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let read_n_mask_cas () =
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if not (Ezfio.has_bitmasks_n_mask_cas ()) then
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Ezfio.set_bitmasks_n_mask_cas 1
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;
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Ezfio.get_bitmasks_n_mask_cas ()
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|> Bitmask_number.of_int
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;;
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let read_cas () =
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if not (Ezfio.has_bitmasks_cas ()) then
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begin
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let n_int =
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read_n_int ()
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in
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let act =
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full_mask n_int
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in
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let result = [ act ; act ]
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|> List.map ~f:(fun x ->
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let y = Bitlist.to_int64_list x in y@y )
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|> List.concat
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in
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let cas = Ezfio.ezfio_array_of_list ~rank:3
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~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result
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in
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Ezfio.set_bitmasks_cas cas
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end;
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Ezfio.get_bitmasks_cas ()
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|> Ezfio.flattened_ezfio
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;;
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let read () =
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if (Ezfio.has_mo_basis_mo_tot_num ()) then
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Some
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{ n_int = read_n_int ();
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bit_kind = read_bit_kind ();
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n_mask_gen = read_n_mask_gen ();
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generators = read_generators ();
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n_mask_cas = read_n_mask_cas ();
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cas = read_cas ();
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}
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else
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None
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;;
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let to_string b =
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Printf.sprintf "
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n_int = %s
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bit_kind = %s
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n_mask_gen = %s
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generators = %s
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n_mask_cas = %s
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cas = %s
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"
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(N_int_number.to_string b.n_int)
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(Bit_kind.to_string b.bit_kind)
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(Bitmask_number.to_string b.n_mask_gen)
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(Array.to_list b.generators
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|> List.map ~f:(fun x-> Int64.to_string x)
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|> String.concat ~sep:", ")
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(Bitmask_number.to_string b.n_mask_cas)
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(Array.to_list b.cas
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|> List.map ~f:(fun x-> Int64.to_string x)
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|> String.concat ~sep:", ")
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end
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