Changing qp_set_mo_class.ml. Not finished yet
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7a9316df55
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cb509d2d93
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@ -0,0 +1,45 @@
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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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| Inactive of MO_number.t list
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| Active of MO_number.t list
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| Virtual of MO_number.t list
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| Deleted of MO_number.t list
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;;
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let to_string x =
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let print_list l =
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let s = List.map ~f:(fun x-> MO_number.to_int x |> string_of_int )l
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|> (String.concat ~sep:", ")
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in
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"("^s^")"
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in
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match x with
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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 _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 to_bitlist holes particles =
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let mask = Bitlist.of_int64 (Int64.of_int 513) in
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let l = Bitlist.to_mo_number_list mask in
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let i = Inactive l in
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print_string (to_string i)
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;;
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@ -10,8 +10,6 @@ $(error )
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endif
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EXECUTABLES=set_mo_class
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LIBS=
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PKGS=
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OCAMLCFLAGS=-g
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@ -19,11 +17,12 @@ OCAMLBUILD=ocamlbuild -cflags $(OCAMLCFLAGS) -lflags -g
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MLFILES=$(wildcard *.ml) ezfio.ml qptypes.ml
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MLIFILES=$(wildcard *.mli)
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ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml))
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ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml))
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default: $(ALL_TESTS) executables
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executables: $(patsubst %, %.native, $(EXECUTABLES))
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executables: $(ALL_EXE)
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%.inferred.mli: $(MLFILES)
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$(OCAMLBUILD) $*.inferred.mli -cflags -i -use-ocamlfind $(PKGS)
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@ -48,4 +47,4 @@ ${QPACKAGE_ROOT}/EZFIO/Ocaml/ezfio.ml:
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$(MAKE) -C ${QPACKAGE_ROOT}/src ezfio
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clean:
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rm -rf _build
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rm -rf _build *.native *.byte
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@ -91,6 +91,23 @@ let of_mo_number_list n_int l =
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Array.to_list a
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;;
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let to_mo_number_list l =
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let a = Array.of_list l in
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let rec do_work accu = function
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| 0 -> accu
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| i ->
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begin
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let new_accu =
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match a.(i-1) with
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| Bit.One -> (MO_number.of_int i)::accu
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| Bit.Zero -> accu
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in
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do_work new_accu (i-1)
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end
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in
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do_work [] (List.length l)
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;;
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(* logical operations on bit_list *)
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@ -0,0 +1,83 @@
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open Core.Std;;
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open Qptypes;;
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module Hole : sig
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type t
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val to_mo_class : t -> MO_class.t
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val of_mo_class : MO_class.t -> t
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end = struct
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type t = MO_class.t
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let of_mo_class x = x
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let to_mo_class x = x
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end
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module Particle : sig
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type t
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val to_mo_class : t -> MO_class.t
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val of_mo_class : MO_class.t -> t
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end = struct
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type t = MO_class.t
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let of_mo_class x = x
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let to_mo_class x = x
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end
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type t =
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| Single of Hole.t*Particle.t
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| Double of Hole.t*Particle.t*Hole.t*Particle.t
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;;
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let failwith s = raise (Failure s)
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;;
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let create_single ~hole ~particle =
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MO_class.(
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match (hole,particle) with
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| ( Core _, _ ) -> failwith "Holes can not be in core MOs"
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| ( _, Core _ ) -> failwith "Particles can not be in core MOs"
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| ( Deleted _, _ ) -> failwith "Holes can not be in deleted MOs"
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| ( _, Deleted _ ) -> failwith "Particles can not be in deleted MOs"
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| ( Virtual _, _ ) -> failwith "Holes can not be in virtual MOs"
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| ( _, Inactive _ ) -> failwith "Particles can not be in virtual MOs"
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| (h, p) -> Single ( (Hole.of_mo_class h), (Particle.of_mo_class p) )
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)
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;;
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let double_of_singles s1 s2 =
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let (h1,p1) = match s1 with
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| Single (h,p) -> (h,p)
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| _ -> assert false
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and (h2,p2) = match s2 with
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| Single (h,p) -> (h,p)
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| _ -> assert false
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in
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Double (h1,p1,h2,p2)
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;;
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let create_double ~hole1 ~particle1 ~hole2 ~particle2 =
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let s1 = create_single ~hole:hole1 ~particle:particle1
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and s2 = create_single ~hole:hole2 ~particle:particle2
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in
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double_of_singles s1 s2
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;;
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let to_string = function
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| Single (h,p) ->
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[ "Single Exc. : [" ;
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(MO_class.to_string (Hole.to_mo_class h));
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"," ;
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(MO_class.to_string (Particle.to_mo_class p));
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"]"]
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|> String.concat ~sep:" "
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| Double (h1,p1,h2,p2) ->
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[ "Double Exc. : [" ;
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(MO_class.to_string (Hole.to_mo_class h1));
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"," ;
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(MO_class.to_string (Particle.to_mo_class p1));
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";" ;
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(MO_class.to_string (Hole.to_mo_class h2));
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"," ;
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(MO_class.to_string (Particle.to_mo_class p2));
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"]"]
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|> String.concat ~sep:" "
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;;
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@ -0,0 +1,46 @@
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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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| Inactive of MO_number.t list
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| Active of MO_number.t list
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| Virtual of MO_number.t list
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| Deleted of MO_number.t list
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;;
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let to_string x =
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let print_list l =
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let s = List.map ~f:(fun x-> MO_number.to_int x |> string_of_int )l
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|> (String.concat ~sep:", ")
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in
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"("^s^")"
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in
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match x with
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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 _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 to_bitlist x =
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match x with
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| Core l
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| Inactive l
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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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@ -0,0 +1,211 @@
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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 apply_mask mask n_int mo_tot_num =
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let full_mask = build_mask (MO_number.of_int 1) (MO_number.of_int mo_tot_num) n_int in
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let occ_mask = build_mask (MO_number.of_int 1) (MO_number.of_int mo_tot_num) n_int in
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let virt_mask = Bitlist.not_operator occ_mask
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in
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let newmask = Bitlist.and_operator occ_mask mask
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in
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newmask |> Bitlist.to_string |> print_string;
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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 1;
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let d = newmask
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|> Bitlist.to_int64_list
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in
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let rec append_d = function
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| 1 -> List.rev d
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| n -> d@(append_d (n-1))
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in
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let d = append_d 12 in
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Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:d
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|> Ezfio.set_bitmasks_generators ;
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;;
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let failure s =
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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 = N_int_number.of_int (Ezfio.get_determinants_n_int ()) in
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let mo_class = Array.init mo_tot_num ~f:(fun i -> None) in
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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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MO_class.create_core core |> apply_class ;
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MO_class.create_inactive inact |> apply_class ;
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MO_class.create_active act |> apply_class ;
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MO_class.create_virtual virt |> apply_class ;
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MO_class.create_deleted del |> apply_class ;
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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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MO_class.create_core core |> MO_class.to_string |> print_endline ;
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MO_class.create_inactive inact |> MO_class.to_string |> print_endline ;
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MO_class.create_active act |> MO_class.to_string |> print_endline ;
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MO_class.create_virtual virt |> MO_class.to_string |> print_endline ;
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MO_class.create_deleted del |> MO_class.to_string |> print_endline ;
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(*
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let inactive_mask = Range.of_string inact
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|> List.map ~f:MO_number.of_int
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|> Bitlist.of_mo_number_list n_int
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and active_mask =
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let s = Range.of_string act
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in
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List.map ~f:MO_number.of_int s
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|> Bitlist.of_mo_number_list n_int
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in
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let mask =
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Bitlist.not_operator inactive_mask
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|> Bitlist.and_operator active_mask
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in apply_mask mask n_int mo_tot_num
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*)
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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 ->
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begin
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match Sys.is_file (filename / ".version") with
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| `Yes -> filename
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| _ -> failure filename
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end
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| _ -> failure filename
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)
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;;
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let default range =
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let failure filename =
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eprintf "'%s' is not a regular 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 ->
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begin
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match Sys.is_file (filename / ".version") with
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| `Yes -> filename
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| _ -> failure filename
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end
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| _ -> failure filename
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)
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;;
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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 "core" (optional string) ~doc:"range Range of core orbitals"
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+> flag "inact" (optional string) ~doc:"range Range of inactive orbitals"
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+> flag "act" (optional string) ~doc:"range Range of active orbitals"
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+> flag "virt" (optional string) ~doc:"range Range of virtual orbitals"
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+> flag "del" (optional string) ~doc:"range Range of deleted orbitals"
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+> anon ("ezfio_filename" %: ezfio_file)
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;;
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let command =
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Command.basic
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~summary: "Set the orbital classes in an EZFIO directory"
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~readme:(fun () ->
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"The range of MOs has the form : \"[36-53,72-107,126-131]\"
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")
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spec
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(fun core inact act virt del ezfio_filename () -> run ?core ?inact ?act ?virt ?del ezfio_filename )
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;;
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let () =
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Command.run command
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@ -7,6 +7,8 @@ open Core.Std;;
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* that should represent the list of integers
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* [ 37 ; 37 ; 38 ; ... ; 52 ; 53 ; 72 ; 73 ; ... ; 106 ; 107 ; 126 ; 127 ; ...
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* ; 130 ; 131 ]
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*
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* or it can be an integer
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*)
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@ -34,11 +36,15 @@ let expand_range r =
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;;
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let of_string s =
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assert (s.[0] = '[') ;
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assert (s.[(String.length s)-1] = ']') ;
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let s = String.sub s 1 ((String.length s) - 2) in
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let l = String.split ~on:',' s in
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let l = List.map ~f:expand_range l in
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match s.[0] with
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| '0' | '1' | '2' | '3' | '4' | '5' | '6' | '7' | '8' | '9' ->
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[ int_of_string s ]
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| _ ->
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assert (s.[0] = '[') ;
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assert (s.[(String.length s)-1] = ']') ;
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let s = String.sub s 1 ((String.length s) - 2) in
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let l = String.split ~on:',' s in
|
||||
let l = List.map ~f:expand_range l in
|
||||
List.concat l |> List.dedup ~compare:Int.compare |> List.sort ~cmp:Int.compare
|
||||
;;
|
||||
|
||||
|
|
|
|||
|
|
@ -1,170 +0,0 @@
|
|||
open Qputils;;
|
||||
open Qptypes;;
|
||||
open Core.Std;;
|
||||
|
||||
(*
|
||||
* Command-line arguments
|
||||
* ----------------------
|
||||
*)
|
||||
|
||||
let build_mask from upto n_int =
|
||||
let from = MO_number.to_int from
|
||||
and upto = MO_number.to_int upto
|
||||
and n_int = N_int_number.to_int n_int
|
||||
in
|
||||
let rec build_mask bit = function
|
||||
| 0 -> []
|
||||
| i ->
|
||||
if ( i = upto ) then
|
||||
Bit.One::(build_mask Bit.One (i-1))
|
||||
else if ( i = from ) then
|
||||
Bit.One::(build_mask Bit.Zero (i-1))
|
||||
else
|
||||
bit::(build_mask bit (i-1))
|
||||
in
|
||||
let starting_bit =
|
||||
if ( (upto >= n_int*64) || (upto < 0) ) then Bit.One
|
||||
else Bit.Zero
|
||||
in
|
||||
build_mask starting_bit (n_int*64)
|
||||
|> List.rev
|
||||
;;
|
||||
|
||||
let mo_tot_num = ref 0;;
|
||||
let n_int = ref (N_int_number.of_int 1);;
|
||||
|
||||
let apply_mask mask =
|
||||
let full_mask = build_mask (MO_number.of_int 1) (MO_number.of_int !mo_tot_num) !n_int
|
||||
in
|
||||
let newmask = Bitlist.and_operator full_mask mask
|
||||
in
|
||||
(* TODO *)
|
||||
newmask |> Bitlist.to_string |> print_endline;
|
||||
string_of_int !mo_tot_num |> print_endline;
|
||||
;;
|
||||
|
||||
|
||||
|
||||
let failure s =
|
||||
raise (Failure s)
|
||||
;;
|
||||
|
||||
let run ?active ?(inactive="[]") ezfio_filename =
|
||||
|
||||
Ezfio.set_file ezfio_filename ;
|
||||
if not (Ezfio.has_mo_basis_mo_tot_num ()) then
|
||||
failure "mo_basis/mo_tot_num not found" ;
|
||||
|
||||
mo_tot_num := Ezfio.get_mo_basis_mo_tot_num () ;
|
||||
n_int := N_int_number.of_int (Ezfio.get_determinants_n_int ()) ;
|
||||
|
||||
let inactive_mask = Range.of_string inactive
|
||||
|> List.map ~f:MO_number.of_int
|
||||
|> Bitlist.of_mo_number_list !n_int
|
||||
and active_mask =
|
||||
let s =
|
||||
match active with
|
||||
| Some range -> Range.of_string range
|
||||
| None -> Range.of_string ("[1-"^(Int.to_string !mo_tot_num)^"]")
|
||||
in
|
||||
List.map ~f:MO_number.of_int s
|
||||
|> Bitlist.of_mo_number_list !n_int
|
||||
in
|
||||
let mask =
|
||||
Bitlist.not_operator inactive_mask
|
||||
|> Bitlist.and_operator active_mask
|
||||
in apply_mask mask
|
||||
;;
|
||||
|
||||
let ezfio_file =
|
||||
let failure filename =
|
||||
eprintf "'%s' is not an EZFIO 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 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 "inactive" (optional string) ~doc:"range Range of inactive orbitals"
|
||||
+> flag "active" (optional string) ~doc:"range Range of active orbitals"
|
||||
+> anon ("ezfio_filename" %: ezfio_file)
|
||||
;;
|
||||
|
||||
let command =
|
||||
Command.basic
|
||||
~summary: "Set the active/inactive orbitals in an EZFIO directory"
|
||||
~readme:(fun () ->
|
||||
"The range of MOs has the form : \"[36-53,72-107,126-131]\"
|
||||
")
|
||||
spec
|
||||
(fun inactive active ezfio_filename () -> run ?inactive
|
||||
?active ezfio_filename )
|
||||
;;
|
||||
|
||||
let () =
|
||||
Command.run command
|
||||
|
||||
|
||||
(*
|
||||
let test_module () =
|
||||
let { Ezfio.rank ; Ezfio.dim ; Ezfio.data } = Ezfio.get_bitmasks_generators () in
|
||||
let test =
|
||||
Ezfio.flattened_ezfio_data data
|
||||
|> Array.to_list
|
||||
|> List.map Int64.of_int
|
||||
|> Bitlist.of_int64_list
|
||||
in
|
||||
print_string (Bitlist.to_string test);
|
||||
print_newline ();
|
||||
print_string (string_of_int (String.length (Bitlist.to_string test)));
|
||||
print_newline ();
|
||||
|
||||
let a = Bitlist.of_int64_list ([-1L;0L])
|
||||
and b = Bitlist.of_int64_list ([128L;127L])
|
||||
in begin
|
||||
print_newline ();
|
||||
print_newline ();
|
||||
Bitlist.to_string a |> print_string;
|
||||
print_newline ();
|
||||
Bitlist.to_string b |> print_string;
|
||||
print_newline ();
|
||||
Bitlist.and_operator a b |> Bitlist.to_string |> print_string;
|
||||
print_newline ();
|
||||
Bitlist.or_operator a b |> Bitlist.to_string |> print_string;
|
||||
print_newline ();
|
||||
Bitlist.xor_operator a b |> Bitlist.to_string |> print_string;
|
||||
end
|
||||
;;
|
||||
*)
|
||||
|
||||
(*test_module ();;*)
|
||||
|
|
@ -0,0 +1,20 @@
|
|||
let test_module () =
|
||||
let c = MO_class.create_core "[1-4]" in
|
||||
let i = MO_class.create_inactive "[5-8]" in
|
||||
let a = MO_class.create_active "[9-13]" in
|
||||
let v = MO_class.create_virtual "[14-18]" in
|
||||
let d = MO_class.create_deleted "[18-20]" in
|
||||
c |> MO_class.to_string |> print_endline ;
|
||||
i |> MO_class.to_string |> print_endline ;
|
||||
a |> MO_class.to_string |> print_endline ;
|
||||
v |> MO_class.to_string |> print_endline ;
|
||||
d |> MO_class.to_string |> print_endline ;
|
||||
|
||||
let b1 = Excitation.create_single i v in
|
||||
Excitation.to_string b1 |> print_endline;
|
||||
|
||||
let b2 = Excitation.create_double i v i a in
|
||||
Excitation.to_string b2 |> print_endline;
|
||||
;;
|
||||
|
||||
test_module () ;;
|
||||
|
|
@ -103,7 +103,7 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
|
|||
! Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator).
|
||||
! 3rd index is :
|
||||
! * 1 : hole for single exc
|
||||
! * 1 : particle for single exc
|
||||
! * 2 : particle for single exc
|
||||
! * 3 : hole for 1st exc of double
|
||||
! * 4 : particle for 1st exc of double
|
||||
! * 5 : hole for 2dn exc of double
|
||||
|
|
|
|||
Loading…
Reference in New Issue