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https://github.com/LCPQ/quantum_package
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Only 10k determinants max in qp_edit
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@ -79,6 +79,12 @@ let of_int64_list l =
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List.map ~f:of_int64 l
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|> List.concat
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(* Create a bit list from an array of int64 *)
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let of_int64_array l =
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Array.map ~f:of_int64 l
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|> Array.to_list
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|> List.concat
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(* Compute n_int *)
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let n_int_of_mo_tot_num mo_tot_num =
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@ -18,6 +18,7 @@ val of_int64 : int64 -> t
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val to_int64 : t -> int64
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val of_int64_list : int64 list -> t
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val of_int64_array : int64 array -> t
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val to_int64_list : t -> int64 list
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val to_int64_array : t -> int64 array
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@ -15,21 +15,25 @@ let to_alpha_beta x =
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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 = to_int64_array xa
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|> Array.to_list
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|> Bitlist.of_int64_list
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and xb = to_int64_array xb
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|> Array.to_list
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|> Bitlist.of_int64_list
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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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List.map x ~f:(fun i -> match i with
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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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List.map x ~f:(function
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| Bit.Zero -> "-"
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| Bit.One -> "+" )
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| Bit.One -> "+"
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)
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|> String.concat
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|> String.sub ~pos:0 ~len:(MO_number.to_int mo_tot_num)
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|> String.sub ~pos:0 ~len
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@ -71,8 +75,8 @@ let of_bitlist_couple ?n_int ~alpha ~beta (xa,xb) =
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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:mo_tot_num xa ;
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bitlist_to_string ~mo_tot_num:mo_tot_num xb ]
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|> String.concat ~sep:"\n"
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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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@ -29,7 +29,7 @@ end = struct
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let get_default = Qpackage.get_ezfio_default "determinants";;
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let n_det_read_max = 50_000_000 ;;
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let n_det_read_max = 10_000 ;;
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let read_n_int () =
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if not (Ezfio.has_determinants_n_int()) then
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@ -258,11 +258,16 @@ end = struct
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let to_rst b =
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let mo_tot_num = Ezfio.get_mo_basis_mo_tot_num () 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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let max =
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Ezfio.get_mo_basis_mo_tot_num ()
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in
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let mo_tot_num =
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MO_number.of_int ~max max
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in
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let det_text =
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let nstates =
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read_n_states () |> States_number.to_int
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read_n_states ()
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|> States_number.to_int
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and ndet =
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Det_number.to_int b.n_det
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in
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@ -281,13 +286,9 @@ end = struct
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|> String.concat_array ~sep:"\t"
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in
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Array.init ndet ~f:(fun i ->
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Printf.sprintf " %s\n%s\n"
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(coefs_string i)
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(Determinant.to_string ~mo_tot_num:mo_tot_num b.psi_det.(i)
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|> String.split ~on:'\n'
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|> List.map ~f:(fun x -> " "^x)
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|> String.concat ~sep:"\n"
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)
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String.concat [ " " ;
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(coefs_string i) ; "\n" ;
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(Determinant.to_string ~mo_tot_num b.psi_det.(i)) ; "\n" ]
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)
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|> String.concat_array ~sep:"\n"
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in
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