mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
64 lines
1.5 KiB
OCaml
64 lines
1.5 KiB
OCaml
open Qptypes
|
|
open Sexplib.Std
|
|
|
|
type t = int64 array [@@deriving sexp]
|
|
|
|
external to_int64_array : t -> int64 array = "%identity"
|
|
external of_int64_array_no_check : int64 array -> t = "%identity"
|
|
|
|
|
|
let to_alpha_beta x =
|
|
let x = to_int64_array x in
|
|
let n_int = (Array.length x)/2 in
|
|
( Array.init n_int (fun i -> x.(i)) ,
|
|
Array.init n_int (fun i -> x.(i+n_int)) )
|
|
|
|
|
|
let to_bitlist_couple x =
|
|
let (xa,xb) = to_alpha_beta x in
|
|
let xa =
|
|
to_int64_array xa
|
|
|> Bitlist.of_int64_array
|
|
and xb =
|
|
to_int64_array xb
|
|
|> Bitlist.of_int64_array
|
|
in (xa,xb)
|
|
|
|
|
|
|
|
|
|
let of_int64_array ~n_int ~alpha ~beta x =
|
|
assert ((Array.length x) = (N_int_number.to_int n_int)*2) ;
|
|
let (a,b) = to_bitlist_couple x
|
|
and alpha = Elec_alpha_number.to_int alpha
|
|
and beta = Elec_beta_number.to_int beta
|
|
in
|
|
if ( (Bitlist.popcnt a) <> alpha) then
|
|
begin
|
|
failwith (Printf.sprintf "Expected %d electrons in alpha determinant
|
|
%s" alpha (Bitlist.to_string a) )
|
|
end;
|
|
if ( (Bitlist.popcnt b) <> beta ) then
|
|
begin
|
|
failwith (Printf.sprintf "Expected %d electrons in beta determinant
|
|
%s" beta (Bitlist.to_string b) )
|
|
end;
|
|
x
|
|
|
|
|
|
let of_bitlist_couple ~n_int ~alpha ~beta (xa,xb) =
|
|
let ba, bb =
|
|
Bitlist.to_int64_array xa ,
|
|
Bitlist.to_int64_array xb
|
|
in
|
|
of_int64_array ~n_int ~alpha ~beta (Array.concat [ba;bb])
|
|
|
|
|
|
let to_string ~mo_num x =
|
|
let (xa,xb) = to_bitlist_couple x in
|
|
[ " " ; Bitlist.to_string xa ; "\n" ;
|
|
" " ; Bitlist.to_string xb ]
|
|
|> String.concat ""
|
|
|
|
|