Input_determinants is written by qp_edit
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@ -6,7 +6,7 @@ module Determinants : sig
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type t =
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{ n_int : N_int_number.t;
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bit_kind : Bit_kind.t;
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mo_label : Non_empty_string.t;
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mo_label : MO_label.t;
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n_det : Det_number.t;
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n_states : States_number.t;
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n_states_diag : States_number.t;
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@ -19,8 +19,8 @@ module Determinants : sig
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psi_coef : Det_coef.t array;
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psi_det : Determinant.t array;
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} with sexp
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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 write : t -> unit
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val to_string : t -> string
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val to_rst : t -> Rst_string.t
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val of_rst : Rst_string.t -> t
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@ -28,7 +28,7 @@ end = struct
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type t =
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{ n_int : N_int_number.t;
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bit_kind : Bit_kind.t;
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mo_label : Non_empty_string.t;
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mo_label : MO_label.t;
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n_det : Det_number.t;
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n_states : States_number.t;
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n_states_diag : States_number.t;
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@ -56,6 +56,12 @@ end = struct
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|> N_int_number.of_int
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;;
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let write_n_int n =
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N_int_number.to_int n
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|> Ezfio.set_determinants_n_int
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;;
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let read_bit_kind () =
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if not (Ezfio.has_determinants_bit_kind ()) then
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Lazy.force Qpackage.bit_kind
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@ -66,15 +72,27 @@ end = struct
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|> Bit_kind.of_int
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;;
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let write_bit_kind b =
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Bit_kind.to_int b
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|> Ezfio.set_determinants_bit_kind
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;;
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let read_mo_label () =
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if (not (Ezfio.has_determinants_mo_label ())) then
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Ezfio.get_mo_basis_mo_label ()
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|> Ezfio.set_determinants_mo_label
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;
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Ezfio.get_determinants_mo_label ()
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|> Non_empty_string.of_string
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|> MO_label.of_string
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;;
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let write_mo_label l =
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MO_label.to_string l
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|> Ezfio.set_determinants_mo_label
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;;
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let read_n_det () =
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if not (Ezfio.has_determinants_n_det ()) then
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Ezfio.set_determinants_n_det 1
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@ -83,6 +101,12 @@ end = struct
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|> Det_number.of_int
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;;
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let write_n_det n =
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Det_number.to_int n
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|> Ezfio.set_determinants_n_det
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;;
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let read_n_states () =
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if not (Ezfio.has_determinants_n_states ()) then
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Ezfio.set_determinants_n_states 1
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@ -91,6 +115,12 @@ end = struct
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|> States_number.of_int
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;;
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let write_n_states n =
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States_number.to_int n
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|> Ezfio.set_determinants_n_states
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;;
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let read_n_states_diag () =
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if not (Ezfio.has_determinants_n_states_diag ()) then
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read_n_states ()
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@ -101,6 +131,12 @@ end = struct
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|> States_number.of_int
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;;
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let write_n_states_diag n =
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States_number.to_int n
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|> Ezfio.set_determinants_n_states_diag
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;;
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let read_n_det_max_jacobi () =
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if not (Ezfio.has_determinants_n_det_max_jacobi ()) then
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get_default "n_det_max_jacobi"
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@ -111,6 +147,12 @@ end = struct
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|> Strictly_positive_int.of_int
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;;
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let write_n_det_max_jacobi n =
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Strictly_positive_int.to_int n
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|> Ezfio.set_determinants_n_det_max_jacobi
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;;
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let read_threshold_generators () =
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if not (Ezfio.has_determinants_threshold_generators ()) then
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get_default "threshold_generators"
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@ -121,6 +163,12 @@ end = struct
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|> Threshold.of_float
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;;
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let write_threshold_generators t =
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Threshold.to_float t
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|> Ezfio.set_determinants_threshold_generators
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;;
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let read_threshold_selectors () =
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if not (Ezfio.has_determinants_threshold_selectors ()) then
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get_default "threshold_selectors"
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@ -131,6 +179,12 @@ end = struct
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|> Threshold.of_float
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;;
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let write_threshold_selectors t =
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Threshold.to_float t
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|> Ezfio.set_determinants_threshold_selectors
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;;
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let read_read_wf () =
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if not (Ezfio.has_determinants_read_wf ()) then
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get_default "read_wf"
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@ -140,6 +194,9 @@ end = struct
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Ezfio.get_determinants_read_wf ()
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;;
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let write_read_wf = Ezfio.set_determinants_read_wf ;;
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let read_expected_s2 () =
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if not (Ezfio.has_determinants_expected_s2 ()) then
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begin
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@ -155,6 +212,12 @@ end = struct
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|> Positive_float.of_float
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;;
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let write_expected_s2 s2 =
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Positive_float.to_float s2
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|> Ezfio.set_determinants_expected_s2
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;;
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let read_s2_eig () =
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if not (Ezfio.has_determinants_s2_eig ()) then
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get_default "s2_eig"
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@ -164,6 +227,9 @@ end = struct
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Ezfio.get_determinants_s2_eig ()
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;;
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let write_s2_eig = Ezfio.set_determinants_s2_eig ;;
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let read_psi_coef () =
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if not (Ezfio.has_determinants_psi_coef ()) then
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Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| 1 |] ~data:[1.]
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@ -174,6 +240,15 @@ end = struct
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|> Array.map ~f:Det_coef.of_float
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;;
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let write_psi_coef ~n_det c =
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let n_det = Det_number.to_int n_det
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and c = Array.to_list c
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|> List.map ~f:Det_coef.to_float
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in
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Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| n_det |] ~data:c
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;;
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let read_psi_det () =
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let n_int = read_n_int () in
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if not (Ezfio.has_determinants_psi_det ()) then
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@ -194,26 +269,6 @@ end = struct
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Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; 1 |] ~data:data
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|> Ezfio.set_determinants_psi_det ;
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end ;
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(*
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let rec transform accu1 accu2 n_rest = function
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| [] ->
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let accu1 = List.rev accu1
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|> Array.of_list
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|> Determinant.of_int64_array n_int
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in
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List.rev (accu1::accu2) |> Array.of_list
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| i::rest ->
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if (n_rest > 0) then
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transform (i::accu1) accu2 (n_rest-1) rest
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else
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let accu1 = List.rev accu1
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|> Array.of_list
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|> Determinant.of_int64_array n_int
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in
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let n_int = N_int_number.to_int n_int in
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transform [] (accu1::accu2) (2*n_int) rest
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in
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*)
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let n_int = N_int_number.to_int n_int in
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let psi_det_array = Ezfio.get_determinants_psi_det () in
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let dim = psi_det_array.Ezfio.dim
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@ -229,6 +284,16 @@ end = struct
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|> Array.of_list
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;;
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let write_psi_det ~n_int ~n_det d =
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let data = Array.to_list d
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|> Array.concat
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|> Array.to_list
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in
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Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; Det_number.to_int n_det |] ~data:data
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|> Ezfio.set_determinants_psi_det
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;;
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let read () =
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{ n_int = read_n_int () ;
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bit_kind = read_bit_kind () ;
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@ -247,6 +312,38 @@ end = struct
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}
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;;
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let write { n_int ;
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bit_kind ;
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mo_label ;
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n_det ;
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n_states ;
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n_states_diag ;
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n_det_max_jacobi ;
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threshold_generators ;
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threshold_selectors ;
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read_wf ;
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expected_s2 ;
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s2_eig ;
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psi_coef ;
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psi_det ;
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} =
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write_n_int n_int ;
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write_bit_kind bit_kind;
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write_mo_label mo_label;
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write_n_det n_det;
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write_n_states n_states;
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write_n_states_diag n_states_diag;
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write_n_det_max_jacobi n_det_max_jacobi;
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write_threshold_generators threshold_generators;
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write_threshold_selectors threshold_selectors;
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write_read_wf read_wf;
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write_expected_s2 expected_s2;
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write_s2_eig s2_eig;
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write_psi_coef ~n_det:n_det psi_coef;
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write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
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;;
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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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@ -301,7 +398,7 @@ Determinants ::
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%s
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"
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(b.read_wf |> Bool.to_string)
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(b.mo_label |> Non_empty_string.to_string)
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(b.mo_label |> MO_label.to_string)
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(b.s2_eig |> Bool.to_string)
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(b.expected_s2 |> Positive_float.to_string)
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(b.threshold_generators |> Threshold.to_string)
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@ -335,7 +432,7 @@ psi_det = %s
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"
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(b.n_int |> N_int_number.to_string)
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(b.bit_kind |> Bit_kind.to_string)
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(b.mo_label |> Non_empty_string.to_string)
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(b.mo_label |> MO_label.to_string)
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(b.n_det |> Det_number.to_string)
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(b.n_states |> States_number.to_string)
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(b.n_states_diag |> States_number.to_string)
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@ -87,8 +87,10 @@ let set str s =
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| Hartree_fock ->
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| Mo_basis ->
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| Electrons ->
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| Determinants ->
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*)
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| Determinants ->
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Input.Determinants.of_rst str
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|> Input.Determinants.write
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| Cisd_sc2 ->
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Input.Cisd_sc2.of_rst str
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|> Input.Cisd_sc2.write
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@ -144,6 +146,7 @@ let run ezfio_filename =
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Nuclei ;
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Bielec_integrals ;
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Cisd_sc2 ;
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Determinants ;
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]
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in
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