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https://github.com/LCPQ/quantum_package
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85 lines
2.1 KiB
OCaml
85 lines
2.1 KiB
OCaml
open Qptypes
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open Sexplib.Std
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type t = int64 array [@@deriving sexp]
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let to_int64_array (x:t) = (x:int64 array)
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let to_alpha_beta x =
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let x = to_int64_array x in
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let n_int = (Array.length x)/2 in
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( Array.init n_int (fun i -> x.(i)) ,
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Array.init n_int (fun i -> x.(i+n_int)) )
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let to_bitlist_couple x =
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let (xa,xb) = to_alpha_beta x in
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let xa =
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to_int64_array xa
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|> Bitlist.of_int64_array
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and xb =
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to_int64_array xb
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|> Bitlist.of_int64_array
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in (xa,xb)
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let bitlist_to_string ~mo_tot_num x =
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let len =
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MO_number.to_int mo_tot_num
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in
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let s =
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List.map (function
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| Bit.Zero -> "-"
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| Bit.One -> "+"
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) x
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|> String.concat ""
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in
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String.sub s 0 len
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let of_int64_array ~n_int ~alpha ~beta x =
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assert ((Array.length x) = (N_int_number.to_int n_int)*2) ;
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let (a,b) = to_bitlist_couple x
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and alpha = Elec_alpha_number.to_int alpha
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and beta = Elec_beta_number.to_int beta
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in
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if ( (Bitlist.popcnt a) <> alpha) then
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begin
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let mo_tot_num = MO_number.get_max () in
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let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_num in
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failwith (Printf.sprintf "Expected %d electrons in alpha determinant
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%s" alpha (bitlist_to_string ~mo_tot_num:mo_tot_num a) )
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end;
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if ( (Bitlist.popcnt b) <> beta ) then
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begin
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let mo_tot_num = MO_number.get_max () in
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let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_num in
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failwith (Printf.sprintf "Expected %d electrons in beta determinant
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%s" beta (bitlist_to_string ~mo_tot_num:mo_tot_num b) )
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end;
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x
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let of_int64_array_no_check x = x
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let of_bitlist_couple ?n_int ~alpha ~beta (xa,xb) =
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let ba, bb =
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Bitlist.to_int64_array xa ,
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Bitlist.to_int64_array xb
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and n_int =
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match n_int with
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| Some x -> x
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| None -> Bitlist.n_int_of_mo_tot_num (List.length xa)
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in
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of_int64_array ~n_int ~alpha ~beta (Array.concat [ba;bb])
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let to_string ~mo_tot_num x =
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let (xa,xb) = to_bitlist_couple x in
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[ " " ; bitlist_to_string ~mo_tot_num xa ; "\n" ;
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" " ; bitlist_to_string ~mo_tot_num xb ]
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|> String.concat ""
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