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https://github.com/LCPQ/quantum_package
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Bitmasks OK
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2
ocaml/.gitignore
vendored
2
ocaml/.gitignore
vendored
@ -1,5 +1,5 @@
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ezfio.ml
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qptypes.ml
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Qptypes.ml
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*.byte
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*.native
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_build
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@ -62,6 +62,12 @@ let of_int64_list l =
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List.flatten result
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;;
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let zero n_int =
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let n_int = N_int_number.to_int n_int in
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let a = Array.init n_int (fun i-> 0L) in
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of_int64_list ( Array.to_list a )
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;;
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(* Create an int64 list from a bit list *)
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let to_int64_list l =
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let rec do_work accu buf counter = function
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@ -36,7 +36,7 @@ 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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let to_bitlist n_int x =
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match x with
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| Core l
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| Inactive l
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@ -19,8 +19,9 @@ 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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.PHONY: executables default
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default: $(ALL_TESTS) executables
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default: $(ALL_TESTS) $(ALL_EXE)
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executables: $(ALL_EXE)
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@ -39,7 +40,7 @@ ezfio.ml: ${QPACKAGE_ROOT}/EZFIO/Ocaml/ezfio.ml
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qptypes_generator.byte: qptypes_generator.ml
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$(OCAMLBUILD) qptypes_generator.byte -use-ocamlfind
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qptypes.ml: qptypes_generator.byte
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Qptypes.ml: qptypes_generator.byte
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./qptypes_generator.byte > Qptypes.ml
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rm qptypes_generator.byte
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@ -30,30 +30,6 @@ let build_mask from upto n_int =
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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 = raise (Failure s)
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;;
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@ -88,6 +64,7 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
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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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@ -109,11 +86,17 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
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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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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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@ -122,28 +105,91 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
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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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(* 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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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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(* 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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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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let single_excitations = [ ia ; aa ; av ]
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|> List.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 av ;
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Excitation.double_of_singles aa aa ;
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Excitation.double_of_singles aa av ;
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Excitation.double_of_singles av av ]
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|> List.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 = function
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| (h,_) -> h
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and extract_particle = function
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| (_,p) -> p
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and extract_hole1 = function
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| (h,_,_,_) -> h
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| _ -> assert false
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and extract_particle1 = function
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| (_,p,_,_) -> p
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| _ -> assert false
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and extract_hole2 = function
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| (_,_,h,_) -> h
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| _ -> assert false
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and extract_particle2 = function
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| (_,_,_,p) -> p
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| _ -> assert false
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in
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let result = [
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List.map ~f:extract_hole single_excitations
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|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
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List.map ~f:extract_particle single_excitations
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|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
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List.map ~f:extract_hole1 double_excitations
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|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
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List.map ~f:extract_particle1 double_excitations
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|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
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List.map ~f:extract_hole2 double_excitations
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|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
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List.map ~f:extract_particle2 double_excitations
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|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
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]
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in
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List.iter ~f:(fun x-> print_endline (Bitlist.to_string x)) result;
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let result = List.map ~f:(fun x ->
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let y = Bitlist.to_int64_list x in y@y )
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result
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|> List.concat
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in
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(* Write 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 1;
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Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result
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|> Ezfio.set_bitmasks_generators ;
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;;
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let ezfio_file =
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