mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-06 08:05:58 +02:00
159 lines
4.0 KiB
OCaml
159 lines
4.0 KiB
OCaml
open Qptypes
|
|
open Qputils
|
|
open Sexplib.Std
|
|
|
|
module Bitmasks : sig
|
|
type t =
|
|
{ n_int : N_int_number.t;
|
|
bit_kind : Bit_kind.t;
|
|
n_mask_gen : Bitmask_number.t;
|
|
generators : int64 array;
|
|
n_mask_cas : Bitmask_number.t;
|
|
cas : int64 array;
|
|
} [@@deriving sexp]
|
|
;;
|
|
val read : unit -> t option
|
|
val to_string : t -> string
|
|
end = struct
|
|
type t =
|
|
{ n_int : N_int_number.t;
|
|
bit_kind : Bit_kind.t;
|
|
n_mask_gen : Bitmask_number.t;
|
|
generators : int64 array;
|
|
n_mask_cas : Bitmask_number.t;
|
|
cas : int64 array;
|
|
} [@@deriving sexp]
|
|
;;
|
|
|
|
let get_default = Qpackage.get_ezfio_default "bitmasks";;
|
|
|
|
let read_n_int () =
|
|
if not (Ezfio.has_bitmasks_n_int()) then
|
|
Ezfio.get_mo_basis_mo_num ()
|
|
|> Bitlist.n_int_of_mo_num
|
|
|> N_int_number.to_int
|
|
|> Ezfio.set_bitmasks_n_int
|
|
;
|
|
Ezfio.get_bitmasks_n_int ()
|
|
|> N_int_number.of_int
|
|
;;
|
|
|
|
let read_bit_kind () =
|
|
if not (Ezfio.has_bitmasks_bit_kind ()) then
|
|
Lazy.force Qpackage.bit_kind
|
|
|> Bit_kind.to_int
|
|
|> Ezfio.set_bitmasks_bit_kind
|
|
;
|
|
Ezfio.get_bitmasks_bit_kind ()
|
|
|> Bit_kind.of_int
|
|
;;
|
|
|
|
let read_n_mask_gen () =
|
|
if not (Ezfio.has_bitmasks_n_mask_gen ()) then
|
|
Ezfio.set_bitmasks_n_mask_gen 1
|
|
;
|
|
Ezfio.get_bitmasks_n_mask_gen ()
|
|
|> Bitmask_number.of_int
|
|
;;
|
|
|
|
|
|
let full_mask n_int =
|
|
let range = "[1-"^
|
|
(string_of_int (Ezfio.get_mo_basis_mo_num ()))^"]"
|
|
in
|
|
MO_class.create_active range
|
|
|> MO_class.to_bitlist n_int
|
|
;;
|
|
|
|
let read_generators () =
|
|
if not (Ezfio.has_bitmasks_generators ()) then
|
|
begin
|
|
let n_int =
|
|
read_n_int ()
|
|
in
|
|
let act =
|
|
full_mask n_int
|
|
in
|
|
let result = [ act ; act ; act ; act ; act ; act ]
|
|
|> List.map (fun x ->
|
|
let y = Bitlist.to_int64_list x in y@y )
|
|
|> List.concat
|
|
in
|
|
let generators = Ezfio.ezfio_array_of_list ~rank:4
|
|
~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result
|
|
in
|
|
Ezfio.set_bitmasks_generators generators
|
|
end;
|
|
Ezfio.get_bitmasks_generators ()
|
|
|> Ezfio.flattened_ezfio
|
|
;;
|
|
|
|
let read_n_mask_cas () =
|
|
if not (Ezfio.has_bitmasks_n_mask_cas ()) then
|
|
Ezfio.set_bitmasks_n_mask_cas 1
|
|
;
|
|
Ezfio.get_bitmasks_n_mask_cas ()
|
|
|> Bitmask_number.of_int
|
|
;;
|
|
|
|
|
|
let read_cas () =
|
|
if not (Ezfio.has_bitmasks_cas ()) then
|
|
begin
|
|
let n_int =
|
|
read_n_int ()
|
|
in
|
|
let act =
|
|
full_mask n_int
|
|
in
|
|
let result = [ act ; act ]
|
|
|> List.map (fun x ->
|
|
let y = Bitlist.to_int64_list x in y@y )
|
|
|> List.concat
|
|
in
|
|
let cas = Ezfio.ezfio_array_of_list ~rank:3
|
|
~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result
|
|
in
|
|
Ezfio.set_bitmasks_cas cas
|
|
end;
|
|
Ezfio.get_bitmasks_cas ()
|
|
|> Ezfio.flattened_ezfio
|
|
;;
|
|
|
|
let read () =
|
|
if (Ezfio.has_mo_basis_mo_num ()) then
|
|
Some
|
|
{ n_int = read_n_int ();
|
|
bit_kind = read_bit_kind ();
|
|
n_mask_gen = read_n_mask_gen ();
|
|
generators = read_generators ();
|
|
n_mask_cas = read_n_mask_cas ();
|
|
cas = read_cas ();
|
|
}
|
|
else
|
|
None
|
|
;;
|
|
|
|
let to_string b =
|
|
Printf.sprintf "
|
|
n_int = %s
|
|
bit_kind = %s
|
|
n_mask_gen = %s
|
|
generators = %s
|
|
n_mask_cas = %s
|
|
cas = %s
|
|
"
|
|
(N_int_number.to_string b.n_int)
|
|
(Bit_kind.to_string b.bit_kind)
|
|
(Bitmask_number.to_string b.n_mask_gen)
|
|
(Array.to_list b.generators
|
|
|> List.map (fun x-> Int64.to_string x)
|
|
|> String.concat ", ")
|
|
(Bitmask_number.to_string b.n_mask_cas)
|
|
(Array.to_list b.cas
|
|
|> List.map (fun x-> Int64.to_string x)
|
|
|> String.concat ", ")
|
|
end
|
|
|
|
|