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mirror of https://github.com/LCPQ/quantum_package synced 2024-10-31 19:23:50 +01:00
quantum_package/ocaml/Determinant.ml

74 lines
2.0 KiB
OCaml

open Core.Std;;
open Qptypes;;
type t = int64 array with sexp
let to_int64_array (x:t) = (x:int64 array)
;;
let to_alpha_beta x =
let x = to_int64_array x in
let n_int = (Array.length x)/2 in
( Array.init n_int ~f:(fun i -> x.(i)) ,
Array.init n_int ~f:(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
|> Array.to_list
|> Bitlist.of_int64_list
and xb = to_int64_array xb
|> Array.to_list
|> Bitlist.of_int64_list
in (xa,xb)
;;
let bitlist_to_string ~mo_tot_num x =
List.map x ~f:(fun i -> match i with
| Bit.Zero -> "-"
| Bit.One -> "+" )
|> String.concat
|> String.sub ~pos:0 ~len:(MO_number.to_int mo_tot_num)
;;
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
let mo_tot_num = MO_number.get_max () in
let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_num in
failwith (Printf.sprintf "Expected %d electrons in alpha determinant
%s" alpha (bitlist_to_string ~mo_tot_num:mo_tot_num a) )
end;
if ( (Bitlist.popcnt b) <> beta ) then
begin
let mo_tot_num = MO_number.get_max () in
let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_num in
failwith (Printf.sprintf "Expected %d electrons in beta determinant
%s" beta (bitlist_to_string ~mo_tot_num:mo_tot_num b) )
end;
x
;;
let of_bitlist_couple ~alpha ~beta (xa,xb) =
let ba = Bitlist.to_int64_list xa in
let bb = Bitlist.to_int64_list xb in
let n_int = Bitlist.n_int_of_mo_tot_num (List.length xa) in
of_int64_array ~n_int:n_int ~alpha:alpha ~beta:beta (Array.of_list (ba@bb))
;;
let to_string ~mo_tot_num x =
let (xa,xb) = to_bitlist_couple x in
[ bitlist_to_string ~mo_tot_num:mo_tot_num xa ;
bitlist_to_string ~mo_tot_num:mo_tot_num xb ]
|> String.concat ~sep:"\n"
;;