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https://github.com/LCPQ/quantum_package
synced 2025-01-03 01:56:05 +01:00
Introduced mo_class in EZFIO
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parent
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commit
e986a3cd44
@ -1,10 +1,11 @@
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open Qptypes;;
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open Qputils;;
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open Core.Std;;
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open Qptypes
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open Qputils
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open Core.Std
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type t_mo =
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{ mo_tot_num : MO_number.t ;
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mo_label : MO_label.t;
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mo_class : MO_class.t array;
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mo_occ : MO_occ.t array;
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mo_coef : (MO_coef.t array) array;
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ao_md5 : MD5.t;
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@ -17,8 +18,7 @@ module Mo_basis : sig
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val to_rst : t -> Rst_string.t
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end = struct
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type t = t_mo
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let get_default = Qpackage.get_ezfio_default "mo_basis";;
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let get_default = Qpackage.get_ezfio_default "mo_basis"
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let read_mo_label () =
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if not (Ezfio.has_mo_basis_mo_label ()) then
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@ -26,7 +26,7 @@ end = struct
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;
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Ezfio.get_mo_basis_mo_label ()
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|> MO_label.of_string
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;;
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let read_ao_md5 () =
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let ao_md5 =
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@ -46,12 +46,28 @@ end = struct
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if (ao_md5 <> result) then
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failwith "The current MOs don't correspond to the current AOs.";
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result
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;;
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let read_mo_tot_num () =
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Ezfio.get_mo_basis_mo_tot_num ()
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|> MO_number.of_int
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;;
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let read_mo_class () =
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if not (Ezfio.has_mo_basis_mo_class ()) then
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begin
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let mo_tot_num = MO_number.to_int (read_mo_tot_num ()) in
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let data =
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Array.init mo_tot_num ~f:(fun _ -> MO_class.(to_string (Active [])))
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|> Array.to_list
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in
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Ezfio.ezfio_array_of_list ~rank:1
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~dim:[| mo_tot_num |] ~data:data
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|> Ezfio.set_mo_basis_mo_class
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end;
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Ezfio.flattened_ezfio (Ezfio.get_mo_basis_mo_class () )
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|> Array.map ~f:MO_class.of_string
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let read_mo_occ () =
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if not (Ezfio.has_mo_basis_mo_label ()) then
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@ -69,7 +85,7 @@ end = struct
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end;
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Ezfio.flattened_ezfio (Ezfio.get_mo_basis_mo_occ () )
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|> Array.map ~f:MO_occ.of_float
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;;
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let read_mo_coef () =
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let a = Ezfio.get_mo_basis_mo_coef ()
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@ -81,20 +97,21 @@ end = struct
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Array.init mo_tot_num ~f:(fun j ->
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Array.sub ~pos:(j*ao_num) ~len:(ao_num) a
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)
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;;
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let read () =
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if (Ezfio.has_mo_basis_mo_tot_num ()) then
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Some
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{ mo_tot_num = read_mo_tot_num ();
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mo_label = read_mo_label () ;
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mo_class = read_mo_class ();
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mo_occ = read_mo_occ ();
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mo_coef = read_mo_coef ();
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ao_md5 = read_ao_md5 ();
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}
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else
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None
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;;
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let mo_coef_to_string mo_coef =
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let ao_num = Array.length mo_coef.(0)
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@ -158,7 +175,7 @@ end = struct
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(print_five i (mo_tot_num-1) |> String.concat ~sep:"\n")::accu |> List.rev
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in
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create_list [] 0 |> String.concat ~sep:"\n\n"
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;;
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let to_rst b =
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Printf.sprintf "
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@ -179,24 +196,27 @@ MO coefficients ::
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(mo_coef_to_string b.mo_coef)
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|> Rst_string.of_string
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;;
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let to_string b =
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Printf.sprintf "
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mo_label = %s
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mo_tot_num = \"%s\"
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mo_clas = %s
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mo_occ = %s
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mo_coef = %s
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"
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(MO_label.to_string b.mo_label)
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(MO_number.to_string b.mo_tot_num)
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(b.mo_class |> Array.to_list |> List.map
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~f:(MO_class.to_string) |> String.concat ~sep:", " )
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(b.mo_occ |> Array.to_list |> List.map
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~f:(MO_occ.to_string) |> String.concat ~sep:", " )
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(b.mo_coef |> Array.map
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~f:(fun x-> Array.map ~f:MO_coef.to_string x |> String.concat_array
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~sep:"," ) |>
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String.concat_array ~sep:"\n" )
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;;
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end
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@ -1,5 +1,5 @@
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open Core.Std;;
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open Qptypes ;;
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open Core.Std
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open Qptypes
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type t =
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| Core of MO_number.t list
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@ -19,22 +19,38 @@ let to_string x =
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in
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match x with
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| Core [] -> "Core"
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| Inactive [] -> "Inactive"
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| Active [] -> "Active"
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| Virtual [] -> "Virtual"
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| Deleted [] -> "Deleted"
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| Core l -> "Core : "^(print_list l)
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| Inactive l -> "Inactive : "^(print_list l)
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| Active l -> "Active : "^(print_list l)
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| Virtual l -> "Virtual : "^(print_list l)
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| Deleted l -> "Deleted : "^(print_list l)
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;;
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let of_string s =
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match (String.lowercase s) with
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| "core" -> Core []
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| "inactive" -> Inactive []
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| "active" -> Active []
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| "virtual" -> Virtual []
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| "deleted" -> Deleted []
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| _ -> failwith "MO_class should be (Core|Inactive|Active|Virtual|Deleted)"
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let _mo_number_list_of_range range =
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Range.of_string range |> List.map ~f:MO_number.of_int
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;;
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let create_core range = Core (_mo_number_list_of_range range) ;;
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let create_inactive range = Inactive (_mo_number_list_of_range range) ;;
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let create_active range = Active (_mo_number_list_of_range range) ;;
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let create_virtual range = Virtual (_mo_number_list_of_range range) ;;
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let create_deleted range = Deleted (_mo_number_list_of_range range) ;;
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let create_core range = Core (_mo_number_list_of_range range)
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let create_inactive range = Inactive (_mo_number_list_of_range range)
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let create_active range = Active (_mo_number_list_of_range range)
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let create_virtual range = Virtual (_mo_number_list_of_range range)
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let create_deleted range = Deleted (_mo_number_list_of_range range)
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let to_bitlist n_int x =
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match x with
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@ -43,4 +59,5 @@ let to_bitlist n_int x =
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| Active l
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| Virtual l
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| Deleted l -> Bitlist.of_mo_number_list n_int l
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;;
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@ -19,3 +19,6 @@ val to_bitlist : Qptypes.N_int_number.t -> t -> Bitlist.t
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(** Convert to string for printing *)
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val to_string : t -> string
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val of_string : string -> t
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@ -1,305 +0,0 @@
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open Qputils;;
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open Qptypes;;
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open Core.Std;;
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(*
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* Command-line arguments
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* ----------------------
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*)
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let build_mask from upto n_int =
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let from = MO_number.to_int from
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and upto = MO_number.to_int upto
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and n_int = N_int_number.to_int n_int
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in
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let rec build_mask bit = function
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| 0 -> []
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| i ->
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if ( i = upto ) then
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Bit.One::(build_mask Bit.One (i-1))
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else if ( i = from ) then
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Bit.One::(build_mask Bit.Zero (i-1))
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else
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bit::(build_mask bit (i-1))
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in
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let starting_bit =
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if ( (upto >= n_int*64) || (upto < 0) ) then Bit.One
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else Bit.Zero
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in
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build_mask starting_bit (n_int*64)
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|> List.rev
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;;
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let failure s = raise (Failure s)
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;;
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type t =
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| Core
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| Inactive
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| Active
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| Virtual
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| Deleted
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| None
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;;
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let t_to_string = function
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| Core -> "core"
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| Inactive -> "inactive"
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| Active -> "active"
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| Virtual -> "virtual"
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| Deleted -> "deleted"
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| None -> assert false
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;;
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let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_filename =
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Ezfio.set_file ezfio_filename ;
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if not (Ezfio.has_mo_basis_mo_tot_num ()) then
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failure "mo_basis/mo_tot_num not found" ;
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let mo_tot_num = Ezfio.get_mo_basis_mo_tot_num () in
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let n_int =
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try N_int_number.of_int (Ezfio.get_determinants_n_int ())
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with _ -> Bitlist.n_int_of_mo_tot_num mo_tot_num
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in
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let mo_class = Array.init mo_tot_num ~f:(fun i -> None) in
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(* Check input data *)
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let apply_class l =
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let rec apply_class t = function
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| [] -> ()
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| k::tail -> let i = MO_number.to_int k in
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begin
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match mo_class.(i-1) with
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| None -> mo_class.(i-1) <- t ;
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apply_class t tail;
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| x -> failure
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(Printf.sprintf "Orbital %d is defined both in the %s and %s spaces"
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i (t_to_string x) (t_to_string t))
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end
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in
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match l with
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| MO_class.Core x -> apply_class Core x
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| MO_class.Inactive x -> apply_class Inactive x
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| MO_class.Active x -> apply_class Active x
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| MO_class.Virtual x -> apply_class Virtual x
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| MO_class.Deleted x -> apply_class Deleted x
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in
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let core_input = core in
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let core = MO_class.create_core core in
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let inact = MO_class.create_inactive inact in
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let act = MO_class.create_active act in
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let virt = MO_class.create_virtual virt in
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let del = MO_class.create_deleted del in
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apply_class core ;
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apply_class inact ;
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apply_class act ;
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apply_class virt ;
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apply_class del ;
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for i=1 to (Array.length mo_class)
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do
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if (mo_class.(i-1) = None) then
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failure (Printf.sprintf "Orbital %d is not specified (mo_tot_num = %d)" i mo_tot_num)
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done;
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(* Debug output *)
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MO_class.to_string core |> print_endline ;
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MO_class.to_string inact |> print_endline ;
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MO_class.to_string act |> print_endline ;
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MO_class.to_string virt |> print_endline ;
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MO_class.to_string del |> print_endline ;
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(* Create masks *)
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let ia = Excitation.create_single inact act
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and aa = Excitation.create_single act act
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and av = Excitation.create_single act virt
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and iv = Excitation.create_single inact virt
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in
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let single_excitations = [| ia ; aa ; av ; iv |]
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|> Array.map ~f:Excitation.(fun x ->
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match x with
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| Single (x,y) ->
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( MO_class.to_bitlist n_int (Hole.to_mo_class x),
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MO_class.to_bitlist n_int (Particle.to_mo_class y) )
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| Double _ -> assert false
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)
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and double_excitations = [|
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Excitation.double_of_singles ia ia ;
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Excitation.double_of_singles ia aa ;
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Excitation.double_of_singles ia iv ;
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Excitation.double_of_singles ia av ;
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Excitation.double_of_singles aa aa ;
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Excitation.double_of_singles aa iv ;
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Excitation.double_of_singles aa av ;
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Excitation.double_of_singles iv aa ;
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Excitation.double_of_singles iv av ;
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(* Excitation.double_of_singles iv iv ; *)
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|]
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|> Array.map ~f:Excitation.(fun x ->
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match x with
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| Single _ -> assert false
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| Double (x,y,z,t) ->
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( MO_class.to_bitlist n_int (Hole.to_mo_class x),
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MO_class.to_bitlist n_int (Particle.to_mo_class y) ,
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MO_class.to_bitlist n_int (Hole.to_mo_class z),
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MO_class.to_bitlist n_int (Particle.to_mo_class t) )
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)
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in
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let extract_hole (h,_) = h
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and extract_particle (_,p) = p
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and extract_hole1 (h,_,_,_) = h
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and extract_particle1 (_,p,_,_) = p
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and extract_hole2 (_,_,h,_) = h
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and extract_particle2 (_,_,_,p) = p
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in
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(* --> TODO : This might be wrong *)
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let result_ref =
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let core = MO_class.create_inactive core_input in
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let cv = Excitation.create_single core virt in
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let cv = match cv with
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| Excitation.Single (x,y) ->
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( MO_class.to_bitlist n_int (Excitation.Hole.to_mo_class x),
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MO_class.to_bitlist n_int (Excitation.Particle.to_mo_class y) )
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| Excitation.Double _ -> assert false
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in
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let iv = match iv with
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| Excitation.Single (x,y) ->
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( MO_class.to_bitlist n_int (Excitation.Hole.to_mo_class x),
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MO_class.to_bitlist n_int (Excitation.Particle.to_mo_class y) )
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| Excitation.Double _ -> assert false
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in
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[ Bitlist.or_operator (extract_hole iv) (extract_hole cv);
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extract_particle iv ]
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in
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(* <-- TODO : This might be wrong *)
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let n_single = Array.length single_excitations in
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let n_mask = Array.length double_excitations in
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let zero = List.init (N_int_number.to_int n_int) ~f:(fun i -> 0L)
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|> Bitlist.of_int64_list in
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let result_gen = (List.init n_single ~f:(fun i-> [
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extract_hole single_excitations.(i) ;
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extract_particle single_excitations.(i) ;
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extract_hole1 double_excitations.(i) ;
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extract_particle1 double_excitations.(i) ;
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extract_hole2 double_excitations.(i) ;
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extract_particle2 double_excitations.(i) ; ])
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)@(List.init (n_mask-n_single) ~f:(fun i-> [
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zero ; zero ;
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extract_hole1 double_excitations.(n_single+i) ;
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extract_particle1 double_excitations.(n_single+i) ;
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extract_hole2 double_excitations.(n_single+i) ;
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extract_particle2 double_excitations.(n_single+i) ; ])
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)
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|> List.concat
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in
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(* Print bitmasks *)
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print_endline "Reference Bitmasks:";
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List.iter ~f:(fun x-> print_endline (Bitlist.to_string x)) result_ref;
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print_endline "Generators Bitmasks:";
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List.iter ~f:(fun x-> print_endline (Bitlist.to_string x)) result_gen;
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(* Transform to int64 *)
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let result_gen = List.map ~f:(fun x ->
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let y = Bitlist.to_int64_list x in y@y )
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result_gen
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|> List.concat
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in
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let result_ref = List.map ~f:(fun x ->
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let y = Bitlist.to_int64_list x in y@y )
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result_ref
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|> List.concat
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in
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(* Write generators masks *)
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Ezfio.set_bitmasks_n_int (N_int_number.to_int n_int);
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Ezfio.set_bitmasks_bit_kind 8;
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Ezfio.set_bitmasks_n_mask_gen n_mask;
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Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 6; n_mask|]) ~data:result_gen
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|> Ezfio.set_bitmasks_generators ;
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(* Write CAS reference masks *)
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Ezfio.set_bitmasks_n_mask_cas 1;
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Ezfio.ezfio_array_of_list ~rank:3 ~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result_ref
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|> Ezfio.set_bitmasks_cas ;
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;;
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let ezfio_file =
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let failure filename =
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eprintf "'%s' is not an EZFIO file.\n%!" filename;
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exit 1
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in
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Command.Spec.Arg_type.create
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(fun filename ->
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match Sys.is_directory filename with
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| `Yes ->
|
||||
begin
|
||||
match Sys.is_file (filename ^ "/.version") with
|
||||
| `Yes -> filename
|
||||
| _ -> failure filename
|
||||
end
|
||||
| _ -> failure filename
|
||||
)
|
||||
;;
|
||||
|
||||
let default range =
|
||||
let failure filename =
|
||||
eprintf "'%s' is not a regular file.\n%!" filename;
|
||||
exit 1
|
||||
in
|
||||
Command.Spec.Arg_type.create
|
||||
(fun filename ->
|
||||
match Sys.is_directory filename with
|
||||
| `Yes ->
|
||||
begin
|
||||
match Sys.is_file (filename^"/.version") with
|
||||
| `Yes -> filename
|
||||
| _ -> failure filename
|
||||
end
|
||||
| _ -> failure filename
|
||||
)
|
||||
;;
|
||||
|
||||
let spec =
|
||||
let open Command.Spec in
|
||||
empty
|
||||
+> flag "core" (optional string) ~doc:"range Range of core orbitals"
|
||||
+> flag "inact" (optional string) ~doc:"range Range of inactive orbitals"
|
||||
+> flag "act" (optional string) ~doc:"range Range of active orbitals"
|
||||
+> flag "virt" (optional string) ~doc:"range Range of virtual orbitals"
|
||||
+> flag "del" (optional string) ~doc:"range Range of deleted orbitals"
|
||||
+> anon ("ezfio_filename" %: ezfio_file)
|
||||
;;
|
||||
|
||||
let command =
|
||||
Command.basic
|
||||
~summary: "Quantum Package command"
|
||||
~readme:(fun () ->
|
||||
"Set the orbital classes in an EZFIO directory
|
||||
The range of MOs has the form : \"[36-53,72-107,126-131]\"
|
||||
")
|
||||
spec
|
||||
(fun core inact act virt del ezfio_filename () -> run ?core ?inact ?act ?virt ?del ezfio_filename )
|
||||
;;
|
||||
|
||||
let () =
|
||||
Command.run command
|
||||
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
open Qputils;;
|
||||
open Qptypes;;
|
||||
open Core.Std;;
|
||||
open Qputils
|
||||
open Qptypes
|
||||
open Core.Std
|
||||
|
||||
(*
|
||||
* Command-line arguments
|
||||
@ -28,7 +28,7 @@ let build_mask from upto n_int =
|
||||
in
|
||||
build_mask starting_bit (n_int*64)
|
||||
|> List.rev
|
||||
;;
|
||||
|
||||
|
||||
|
||||
type t =
|
||||
@ -38,7 +38,7 @@ type t =
|
||||
| Virtual
|
||||
| Deleted
|
||||
| None
|
||||
;;
|
||||
|
||||
|
||||
let t_to_string = function
|
||||
| Core -> "core"
|
||||
@ -47,7 +47,7 @@ let t_to_string = function
|
||||
| Virtual -> "virtual"
|
||||
| Deleted -> "deleted"
|
||||
| None -> assert false
|
||||
;;
|
||||
|
||||
|
||||
let set ~core ~inact ~act ~virt ~del =
|
||||
|
||||
@ -193,51 +193,66 @@ let set ~core ~inact ~act ~virt ~del =
|
||||
in
|
||||
Ezfio.set_bitmasks_n_mask_cas 1;
|
||||
Ezfio.ezfio_array_of_list ~rank:3 ~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result
|
||||
|> Ezfio.set_bitmasks_cas;
|
||||
;;
|
||||
|> Ezfio.set_bitmasks_cas
|
||||
|
||||
|
||||
let get () =
|
||||
let data =
|
||||
match Input.Mo_basis.read () with
|
||||
| None -> failwith "Unable to read MOs"
|
||||
| Some x -> x
|
||||
in
|
||||
|
||||
let mo_tot_num =
|
||||
Ezfio.get_mo_basis_mo_tot_num ()
|
||||
MO_number.to_int data.Input_mo_basis.mo_tot_num
|
||||
in
|
||||
|
||||
let n_int =
|
||||
try N_int_number.of_int (Ezfio.get_determinants_n_int ())
|
||||
with _ -> Bitlist.n_int_of_mo_tot_num mo_tot_num
|
||||
in
|
||||
|
||||
let bitmasks =
|
||||
match Input.Bitmasks.read () with
|
||||
| Some x -> x
|
||||
| None -> failwith "No data to print"
|
||||
in
|
||||
assert (bitmasks.Input.Bitmasks.n_mask_gen |> Bitmask_number.to_int = 1);
|
||||
assert (bitmasks.Input.Bitmasks.n_mask_cas |> Bitmask_number.to_int = 1);
|
||||
|
||||
let (generators,cas) =
|
||||
Bitlist.of_int64_array bitmasks.Input.Bitmasks.generators,
|
||||
Bitlist.of_int64_array bitmasks.Input.Bitmasks.cas
|
||||
in
|
||||
|
||||
Printf.printf "MO : %d\n" mo_tot_num;
|
||||
Printf.printf "n_int: %d\n" (N_int_number.to_int n_int);
|
||||
Printf.printf "Gen : %s\nCAS : %s\n"
|
||||
(Bitlist.to_string generators)
|
||||
(Bitlist.to_string cas)
|
||||
|
||||
;;
|
||||
|
||||
let run ~print ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_filename =
|
||||
let rec work ?(core="[") ?(inact="[") ?(act="[") ?(virt="[") ?(del="[") i l =
|
||||
match l with
|
||||
| [] ->
|
||||
let (core, inact, act, virt, del) =
|
||||
(core ^"]",
|
||||
inact ^"]",
|
||||
act ^"]",
|
||||
virt ^"]",
|
||||
del ^"]")
|
||||
in
|
||||
set ~core ~inact ~act ~virt ~del
|
||||
| (MO_class.Core _) :: rest ->
|
||||
work ~core:(Printf.sprintf "%s,%d" core i) ~inact ~act ~virt ~del (i-1) rest
|
||||
| (MO_class.Inactive _) :: rest ->
|
||||
work ~inact:(Printf.sprintf "%s,%d" inact i) ~core ~act ~virt ~del (i-1) rest
|
||||
| (MO_class.Active _) :: rest ->
|
||||
work ~act:(Printf.sprintf "%s,%d" act i) ~inact ~core ~virt ~del (i-1) rest
|
||||
| (MO_class.Virtual _) :: rest ->
|
||||
work ~virt:(Printf.sprintf "%s,%d" virt i) ~inact ~act ~core ~del (i-1) rest
|
||||
| (MO_class.Deleted _) :: rest ->
|
||||
work ~del:(Printf.sprintf "%s,%d" del i) ~inact ~act ~virt ~core (i-1) rest
|
||||
in
|
||||
work (Array.length data.Input_mo_basis.mo_class) (Array.to_list data.Input_mo_basis.mo_class)
|
||||
|
||||
|
||||
|
||||
let run ~q ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_filename =
|
||||
|
||||
Ezfio.set_file ezfio_filename ;
|
||||
if not (Ezfio.has_mo_basis_mo_tot_num ()) then
|
||||
failwith "mo_basis/mo_tot_num not found" ;
|
||||
|
||||
if print then
|
||||
if q then
|
||||
get ()
|
||||
else
|
||||
set ~core ~inact ~act ~virt ~del
|
||||
;;
|
||||
|
||||
|
||||
let ezfio_file =
|
||||
let failure filename =
|
||||
@ -255,7 +270,7 @@ let ezfio_file =
|
||||
end
|
||||
| _ -> failure filename
|
||||
)
|
||||
;;
|
||||
|
||||
|
||||
let default range =
|
||||
let failure filename =
|
||||
@ -273,7 +288,7 @@ let default range =
|
||||
end
|
||||
| _ -> failure filename
|
||||
)
|
||||
;;
|
||||
|
||||
|
||||
let spec =
|
||||
let open Command.Spec in
|
||||
@ -283,9 +298,9 @@ let spec =
|
||||
+> flag "act" (optional string) ~doc:"range Range of active orbitals"
|
||||
+> flag "virt" (optional string) ~doc:"range Range of virtual orbitals"
|
||||
+> flag "del" (optional string) ~doc:"range Range of deleted orbitals"
|
||||
+> flag "print" no_arg ~doc:" Print the current masks"
|
||||
+> flag "q" no_arg ~doc:" Query: print the current masks"
|
||||
+> anon ("ezfio_filename" %: ezfio_file)
|
||||
;;
|
||||
|
||||
|
||||
let command =
|
||||
Command.basic
|
||||
@ -295,8 +310,8 @@ let command =
|
||||
The range of MOs has the form : \"[36-53,72-107,126-131]\"
|
||||
")
|
||||
spec
|
||||
(fun core inact act virt del print ezfio_filename () -> run ~print ?core ?inact ?act ?virt ?del ezfio_filename )
|
||||
;;
|
||||
(fun core inact act virt del q ezfio_filename () -> run ~q ?core ?inact ?act ?virt ?del ezfio_filename )
|
||||
|
||||
|
||||
let () =
|
||||
Command.run command
|
||||
|
||||
@ -183,6 +183,8 @@ def get_type_dict():
|
||||
str_ocaml_type,
|
||||
str_fortran_type)
|
||||
|
||||
fancy_type["MO_class"] = Type("MO_class", "MO_class", "character*(32)")
|
||||
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
# F i n a l i z e #
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
|
||||
@ -21,8 +21,8 @@ interface: ezfio
|
||||
size: (mo_basis.mo_tot_num)
|
||||
|
||||
[mo_class]
|
||||
type: character*(32)
|
||||
doc: c: core, i: inactive, a: active, v: virtual, d: deleted
|
||||
type: MO_class
|
||||
doc: Core|Inactive|Active|Virtual|Deleted
|
||||
interface: ezfio, provider
|
||||
size: (mo_basis.mo_tot_num)
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user