mirror of https://gitlab.com/scemama/QCaml.git
141 lines
3.7 KiB
OCaml
141 lines
3.7 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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| Auxiliary of int (* Auxiliary basis function *)
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type t = mo_class list
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let pp_mo_class 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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| Auxiliary i -> Format.fprintf ppf "@[Auxiliary %d@]" i
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let pp ppf t =
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Format.fprintf ppf "@[[@,";
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let rec aux = function
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| [] -> Format.fprintf ppf "]@]"
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| x :: [] -> Format.fprintf ppf "%a@,]@]" pp_mo_class x
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| x :: rest -> ( Format.fprintf ppf "%a@,;@," pp_mo_class x; aux rest )
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in
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aux t
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let of_list t = t
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let to_list t = t
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let core_mos t =
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List.filter_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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let inactive_mos t =
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List.filter_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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let active_mos t =
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List.filter_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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let virtual_mos t =
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List.filter_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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let deleted_mos t =
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List.filter_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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let auxiliary_mos t =
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List.filter_map (fun x ->
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match x with
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| Auxiliary i -> Some i
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| _ -> None ) t
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let mo_class_array t =
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let sze = List.length t + 1 in
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let result = Array.make sze (Deleted 0) in
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List.iter (fun c ->
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match c with
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| Core i -> result.(i) <- Core i
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| Inactive i -> result.(i) <- Inactive i
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| Active i -> result.(i) <- Active i
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| Virtual i -> result.(i) <- Virtual i
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| Deleted i -> result.(i) <- Deleted i
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| Auxiliary i -> result.(i) <- Auxiliary i
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) t;
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result
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let fci ~frozen_core 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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let cas_sd mo_basis ~frozen_core n m =
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let mo_num = MOBasis.size mo_basis in
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let n_alfa = MOBasis.simulation mo_basis |> Simulation.electrons |> Electrons.n_alfa in
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let n_beta = MOBasis.simulation mo_basis |> Simulation.electrons |> Electrons.n_beta in
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let n_unpaired = n_alfa - n_beta in
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let n_alfa_in_cas = (n - n_unpaired)/2 + n_unpaired in
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let last_inactive = n_alfa - n_alfa_in_cas in
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let last_active = last_inactive + m in
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let ncore =
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if frozen_core then
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(Nuclei.small_core @@ Simulation.nuclei @@ MOBasis.simulation mo_basis) / 2
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|> min last_inactive
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else 0
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in
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of_list (
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List.concat [
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if ncore > 0 then
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Util.list_range 1 ncore
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|> List.map (fun i -> Core i)
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else
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[] ;
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Util.list_range (ncore+1) last_inactive
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|> List.map (fun i -> Inactive i) ;
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Util.list_range (last_inactive+1) last_active
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|> List.map (fun i -> Active i) ;
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Util.list_range (last_active+1) mo_num
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|> List.map (fun i -> Virtual i)
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]
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)
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