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https://github.com/LCPQ/quantum_package
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Printing determinants with Nint > 1
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@ -58,8 +58,8 @@ let to_int64 l =
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(* Create a bit list from a list of int64 *)
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(* Create a bit list from a list of int64 *)
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let of_int64_list l =
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let of_int64_list l =
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let list_of_lists = List.map of_int64 l in
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let list_of_lists = List.map of_int64 l in
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let result = List.rev list_of_lists in
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(* let result = List.rev list_of_lists in *)
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List.flatten result
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List.flatten list_of_lists
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;;
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;;
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(* Compute n_int *)
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(* Compute n_int *)
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@ -41,7 +41,7 @@ let bitlist_to_string ~mo_tot_num x =
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| Bit.Zero -> "-"
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| Bit.Zero -> "-"
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| Bit.One -> "+" )
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| Bit.One -> "+" )
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|> String.concat
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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:(MO_number.to_int mo_tot_num)
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;;
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;;
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let to_string ~mo_tot_num x =
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let to_string ~mo_tot_num x =
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@ -12,6 +12,7 @@ module Nuclei : sig
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;;
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;;
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val read : unit -> t
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val read : unit -> t
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val debug : t -> string
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val debug : t -> string
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val to_string : t -> string
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end = struct
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end = struct
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type t =
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type t =
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{ nucl_num : Nucl_number.t ;
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{ nucl_num : Nucl_number.t ;
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@ -79,7 +80,10 @@ nucl_coord = %s
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~f:(Charge.to_string) |> String.concat ~sep:", " )
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~f:(Charge.to_string) |> String.concat ~sep:", " )
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(b.nucl_coord |> Array.to_list |> List.map
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(b.nucl_coord |> Array.to_list |> List.map
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~f:(Point3d.to_string Units.Bohr) |> String.concat ~sep:"\n" )
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~f:(Point3d.to_string Units.Bohr) |> String.concat ~sep:"\n" )
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;;
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let to_string = debug
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;;
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end
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end
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