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Fix modifying determinants before mo_label exists
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@ -13,6 +13,7 @@ module Determinants_by_hand : sig
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psi_coef : Det_coef.t array;
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psi_det : Determinant.t array;
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state_average_weight : Positive_float.t array;
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mo_label : MO_label.t;
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} [@@deriving sexp]
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val read : ?full:bool -> unit -> t option
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val write : ?force:bool -> t -> unit
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@ -34,11 +35,21 @@ end = struct
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psi_coef : Det_coef.t array;
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psi_det : Determinant.t array;
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state_average_weight : Positive_float.t array;
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mo_label : MO_label.t;
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} [@@deriving sexp]
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;;
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let get_default = Qpackage.get_ezfio_default "determinants";;
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let read_mo_label () =
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if not (Ezfio.has_determinants_mo_label ()) then
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if Ezfio.has_mo_basis_mo_label () then (
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let label = Ezfio.get_mo_basis_mo_label () in
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Ezfio.set_determinants_mo_label label) ;
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Ezfio.get_determinants_mo_label ()
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|> MO_label.of_string
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;;
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let read_n_int () =
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if not (Ezfio.has_determinants_n_int()) then
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Ezfio.get_mo_basis_mo_num ()
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@ -222,7 +233,7 @@ end = struct
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and n_states =
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States_number.to_int n_states
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in
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let r =
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let r =
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Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
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in
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Ezfio.set_determinants_psi_coef r;
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@ -283,19 +294,23 @@ end = struct
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|> Array.concat
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|> Array.to_list
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in
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let r =
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let r =
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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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in
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Ezfio.set_determinants_psi_det r;
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Ezfio.set_determinants_psi_det_qp_edit r
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;;
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let write_mo_label a =
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MO_label.to_string a
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|> Ezfio.set_determinants_mo_label
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let read ?(full=true) () =
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let n_det_qp_edit = read_n_det_qp_edit () in
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let n_det = read_n_det () in
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let read_only =
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let read_only =
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if full then false else n_det_qp_edit <> n_det
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in
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@ -311,6 +326,7 @@ end = struct
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psi_det = read_psi_det ~read_only () ;
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n_states = read_n_states () ;
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state_average_weight = read_state_average_weight () ;
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mo_label = read_mo_label () ;
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}
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with _ -> None
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else
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@ -328,6 +344,7 @@ end = struct
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psi_det ;
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n_states ;
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state_average_weight ;
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mo_label ;
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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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@ -340,7 +357,9 @@ end = struct
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write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
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write_psi_det ~n_int:n_int ~n_det:n_det psi_det
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end;
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write_state_average_weight state_average_weight
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write_state_average_weight state_average_weight ;
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write_mo_label mo_label ;
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()
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;;
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@ -439,7 +458,7 @@ psi_det = %s
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in
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(* Split into header and determinants data *)
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let idx =
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let idx =
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match String_ext.substr_index r ~pos:0 ~pattern:"\nDeterminants" with
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| Some x -> x
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| None -> assert false
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@ -545,6 +564,8 @@ psi_det = %s
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let bitkind =
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Printf.sprintf "(bit_kind %d)" (Lazy.force Qpackage.bit_kind
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|> Bit_kind.to_int)
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and mo_label =
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Printf.sprintf "(mo_label %s)" (MO_label.to_string @@ read_mo_label ())
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and n_int =
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Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
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and n_states =
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@ -553,7 +574,7 @@ psi_det = %s
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Printf.sprintf "(n_det_qp_edit %d)" (Det_number.to_int @@ read_n_det_qp_edit ())
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in
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let s =
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String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
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String.concat "" [ header ; mo_label ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
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in
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@ -18,7 +18,7 @@ default: True
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[export_mos]
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type: logical
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doc: If True, export basis set and AOs
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doc: If True, export MO coefficients
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interface: ezfio, ocaml, provider
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default: True
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