143 lines
3.6 KiB
OCaml
143 lines
3.6 KiB
OCaml
open Qputils
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open Qptypes
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open Core
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let run ~multiplicity ezfio_file =
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if (not (Sys.file_exists_exn ezfio_file)) then
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failwith ("EZFIO directory "^ezfio_file^" not found");
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Ezfio.set_file ezfio_file;
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let d =
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Input.Determinants_by_hand.read ()
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in
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let m =
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Multiplicity.of_int multiplicity
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in
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let ne =
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Ezfio.get_electrons_elec_alpha_num () +
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Ezfio.get_electrons_elec_beta_num ()
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|> Elec_number.of_int
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in
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let alpha, beta =
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let (a,b) =
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Multiplicity.to_alpha_beta ne m
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in
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(Elec_alpha_number.to_int a, Elec_beta_number.to_int b)
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in
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let n_open_shells =
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alpha - beta
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in
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let mo_tot_num =
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Ezfio.get_mo_basis_mo_tot_num ()
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in
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let build_list_of_dets ne n_closed n_open =
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let init =
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Array.create ~len:n_closed Bit.One
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|> Array.to_list
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in
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let rec set_electron accu = function
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| 1 -> [ Bit.One :: accu ]
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| i ->
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assert (i>1);
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let rest =
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set_electron (Bit.Zero :: accu) (i-1)
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in
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(Bit.One::accu) :: rest
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in
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let rec extend accu = function
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| 0 -> List.rev accu
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| i -> extend (Bit.Zero::accu) (i-1)
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in
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let rec set_n_electrons accu imax = function
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| 0 -> []
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| 1 -> set_electron accu imax
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| i ->
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assert (i>1);
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let l =
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set_electron accu (imax-1)
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in
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List.map ~f:(fun x -> set_n_electrons x (imax-1) (i-1)) l
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|> List.concat
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in
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set_n_electrons init n_open ne
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|> List.filter ~f:(fun x -> List.length x <= n_closed+n_open)
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|> List.map ~f:(fun x -> extend x (((mo_tot_num-1)/64+1)*64 - List.length x))
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in
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let alpha_new =
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(Elec_number.to_int ne + 1)/2
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and beta_new =
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Elec_number.to_int ne/2
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in
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let l_alpha =
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build_list_of_dets ((alpha-beta+1)/2) beta n_open_shells
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in
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let l_beta =
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if alpha_new = beta_new then
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l_alpha
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else
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build_list_of_dets ((alpha-beta)/2)beta n_open_shells
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in
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let n_int =
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Bitlist.n_int_of_mo_tot_num mo_tot_num
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in
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let determinants =
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List.map l_alpha ~f:(fun x -> List.map l_beta ~f:(fun y -> (x,y) ))
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|> List.concat
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|> List.map ~f:(fun pair -> Determinant.of_bitlist_couple ~n_int
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~alpha:(Elec_alpha_number.of_int alpha_new)
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~beta:(Elec_beta_number.of_int beta_new) pair )
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in
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let c =
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Array.init (List.length determinants) (fun _ -> Det_coef.of_float ((Random.float 2.)-.1.))
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in
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determinants
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|> List.map ~f:(fun x -> Determinant.to_string ~mo_tot_num:(MO_number.of_int mo_tot_num) x)
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|> List.iter ~f:(fun x -> Printf.printf "%s\n\n%!" x);
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let l =
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List.length determinants
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in
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if l > 0 then
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begin
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let d =
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let s = (Float.of_int (alpha - beta)) *. 0.5 in
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let open Input.Determinants_by_hand in
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{ d with n_int ;
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n_det = Det_number.of_int ~min:1 ~max:l l;
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expected_s2 = Positive_float.of_float (s *. (s +. 1.)) ;
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psi_coef = c;
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psi_det = Array.of_list determinants;
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}
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in
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Input.Determinants_by_hand.write d;
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Ezfio.set_determinants_read_wf true
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end
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else
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Ezfio.set_determinants_read_wf false
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let spec =
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let open Command.Spec in
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empty
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+> flag "m" (required int)
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~doc:"int Spin multiplicity"
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+> anon ("ezfio_file" %: string)
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let () =
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Command.basic_spec
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~summary: "Quantum Package command"
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~readme:( fun () -> "
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Creates an open-shell multiplet initial guess\n\n" )
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spec
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(fun multiplicity ezfio_file () ->
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run ~multiplicity ezfio_file
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)
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|> Command.run ~version: Git.sha1 ~build_info: Git.message
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