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74 lines
1.7 KiB
OCaml
74 lines
1.7 KiB
OCaml
type mo_class =
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| Core of int (* Always doubly occupied *)
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| Inactive of int (* With 0,1 or 2 holes *)
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| Active of int (* With 0,1 or 2 holes or particles *)
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| Virtual of int (* With 0,1 or 2 particles *)
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| Deleted of int (* Always unoccupied *)
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type t = mo_class list
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let pp_mo_occ ppf = function
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| Core i -> Format.fprintf ppf "@[Core %d@]" i
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| Inactive i -> Format.fprintf ppf "@[Inactive %d@]" i
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| Active i -> Format.fprintf ppf "@[Active %d@]" i
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| Virtual i -> Format.fprintf ppf "@[Virtual %d@]" i
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| Deleted i -> Format.fprintf ppf "@[Deleted %d@]" i
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let of_list t = t
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let core_mos t =
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List.map (fun x ->
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match x with
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| Core i -> Some i
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| _ -> None) t
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|> Util.list_some
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let inactive_mos t =
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List.map (fun x ->
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match x with
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| Inactive i -> Some i
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| _ -> None ) t
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|> Util.list_some
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let active_mos t =
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List.map (fun x ->
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match x with
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| Active i -> Some i
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| _ -> None ) t
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|> Util.list_some
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let virtual_mos t =
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List.map (fun x ->
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match x with
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| Virtual i -> Some i
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| _ -> None ) t
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|> Util.list_some
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let deleted_mos t =
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List.map (fun x ->
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match x with
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| Deleted i -> Some i
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| _ -> None ) t
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|> Util.list_some
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let fci ?(frozen_core=true) mo_basis =
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let mo_num = MOBasis.size mo_basis in
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let ncore = (Nuclei.small_core @@ Simulation.nuclei @@ MOBasis.simulation mo_basis) / 2 in
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of_list (
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if frozen_core then
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List.concat [
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Util.list_range 1 ncore
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|> List.map (fun i -> Core i) ;
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Util.list_range (ncore+1) mo_num
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|> List.map (fun i -> Active i)
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]
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else
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Util.list_range 1 mo_num
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|> List.map (fun i -> Active i)
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)
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