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Code Issues Releases Wiki Activity

Bitmasks OK

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This commit is contained in:
Anthony Scemama 2014-09-17 00:39:21 +02:00
parent 5deb211473
commit a4688e7500
5 changed files with 106 additions and 53 deletions
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2
ocaml/.gitignore vendored
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@ -1,5 +1,5 @@
ezfio.ml ezfio.ml
qptypes.ml Qptypes.ml
*.byte *.byte
*.native *.native
_build _build

6
ocaml/Bitlist.ml
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@ -62,6 +62,12 @@ let of_int64_list l =
List.flatten result List.flatten result
;; ;;
let zero n_int =
let n_int = N_int_number.to_int n_int in
let a = Array.init n_int (fun i-> 0L) in
of_int64_list ( Array.to_list a )
;;
(* Create an int64 list from a bit list *) (* Create an int64 list from a bit list *)
let to_int64_list l = let to_int64_list l =
let rec do_work accu buf counter = function let rec do_work accu buf counter = function

2
ocaml/MO_class.ml
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@ -36,7 +36,7 @@ let create_active range = Active (_mo_number_list_of_range range) ;;
let create_virtual range = Virtual (_mo_number_list_of_range range) ;; let create_virtual range = Virtual (_mo_number_list_of_range range) ;;
let create_deleted range = Deleted (_mo_number_list_of_range range) ;; let create_deleted range = Deleted (_mo_number_list_of_range range) ;;
let to_bitlist x = let to_bitlist n_int x =
match x with match x with
| Core l | Core l
| Inactive l | Inactive l

5
ocaml/Makefile
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@ -19,8 +19,9 @@ MLIFILES=$(wildcard *.mli)
ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml)) ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml))
ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml))
.PHONY: executables default
default: $(ALL_TESTS) executables default: $(ALL_TESTS) $(ALL_EXE)
executables: $(ALL_EXE) executables: $(ALL_EXE)
@ -39,7 +40,7 @@ ezfio.ml: ${QPACKAGE_ROOT}/EZFIO/Ocaml/ezfio.ml
qptypes_generator.byte: qptypes_generator.ml qptypes_generator.byte: qptypes_generator.ml
$(OCAMLBUILD) qptypes_generator.byte -use-ocamlfind $(OCAMLBUILD) qptypes_generator.byte -use-ocamlfind
qptypes.ml: qptypes_generator.byte Qptypes.ml: qptypes_generator.byte
./qptypes_generator.byte > Qptypes.ml ./qptypes_generator.byte > Qptypes.ml
rm qptypes_generator.byte rm qptypes_generator.byte

144
ocaml/qp_set_mo_class.ml
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@ -30,30 +30,6 @@ let build_mask from upto n_int =
|> List.rev |> List.rev
;; ;;
let apply_mask mask n_int mo_tot_num =
let full_mask = build_mask (MO_number.of_int 1) (MO_number.of_int mo_tot_num) n_int in
let occ_mask = build_mask (MO_number.of_int 1) (MO_number.of_int mo_tot_num) n_int in
let virt_mask = Bitlist.not_operator occ_mask
in
let newmask = Bitlist.and_operator occ_mask mask
in
newmask |> Bitlist.to_string |> print_string;
Ezfio.set_bitmasks_n_int (N_int_number.to_int n_int);
Ezfio.set_bitmasks_bit_kind 8;
Ezfio.set_bitmasks_n_mask_gen 1;
let d = newmask
|> Bitlist.to_int64_list
in
let rec append_d = function
| 1 -> List.rev d
| n -> d@(append_d (n-1))
in
let d = append_d 12 in
Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:d
|> Ezfio.set_bitmasks_generators ;
;;
let failure s = raise (Failure s) let failure s = raise (Failure s)
;; ;;
@ -88,6 +64,7 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
let mo_class = Array.init mo_tot_num ~f:(fun i -> None) in let mo_class = Array.init mo_tot_num ~f:(fun i -> None) in
(* Check input data *)
let apply_class l = let apply_class l =
let rec apply_class t = function let rec apply_class t = function
| [] -> () | [] -> ()
@ -109,11 +86,17 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
| MO_class.Deleted x -> apply_class Deleted x | MO_class.Deleted x -> apply_class Deleted x
in in
MO_class.create_core core |> apply_class ; let core = MO_class.create_core core in
MO_class.create_inactive inact |> apply_class ; let inact = MO_class.create_inactive inact in
MO_class.create_active act |> apply_class ; let act = MO_class.create_active act in
MO_class.create_virtual virt |> apply_class ; let virt = MO_class.create_virtual virt in
MO_class.create_deleted del |> apply_class ; let del = MO_class.create_deleted del in
apply_class core ;
apply_class inact ;
apply_class act ;
apply_class virt ;
apply_class del ;
for i=1 to (Array.length mo_class) for i=1 to (Array.length mo_class)
do do
@ -122,28 +105,91 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
done; done;
MO_class.create_core core |> MO_class.to_string |> print_endline ; (* Debug output *)
MO_class.create_inactive inact |> MO_class.to_string |> print_endline ; MO_class.to_string core |> print_endline ;
MO_class.create_active act |> MO_class.to_string |> print_endline ; MO_class.to_string inact |> print_endline ;
MO_class.create_virtual virt |> MO_class.to_string |> print_endline ; MO_class.to_string act |> print_endline ;
MO_class.create_deleted del |> MO_class.to_string |> print_endline ; MO_class.to_string virt |> print_endline ;
(* MO_class.to_string del |> print_endline ;
(* Create masks *)
let inactive_mask = Range.of_string inact let ia = Excitation.create_single inact act
|> List.map ~f:MO_number.of_int and aa = Excitation.create_single act act
|> Bitlist.of_mo_number_list n_int and av = Excitation.create_single act virt
and active_mask =
let s = Range.of_string act
in
List.map ~f:MO_number.of_int s
|> Bitlist.of_mo_number_list n_int
in in
let mask = let single_excitations = [ ia ; aa ; av ]
Bitlist.not_operator inactive_mask |> List.map ~f:Excitation.(fun x ->
|> Bitlist.and_operator active_mask match x with
in apply_mask mask n_int mo_tot_num | Single (x,y) ->
*) ( MO_class.to_bitlist n_int (Hole.to_mo_class x),
MO_class.to_bitlist n_int (Particle.to_mo_class y) )
| Double _ -> assert false
)
and double_excitations = [
Excitation.double_of_singles ia ia ;
Excitation.double_of_singles ia aa ;
Excitation.double_of_singles ia av ;
Excitation.double_of_singles aa aa ;
Excitation.double_of_singles aa av ;
Excitation.double_of_singles av av ]
|> List.map ~f:Excitation.(fun x ->
match x with
| Single _ -> assert false
| Double (x,y,z,t) ->
( MO_class.to_bitlist n_int (Hole.to_mo_class x),
MO_class.to_bitlist n_int (Particle.to_mo_class y) ,
MO_class.to_bitlist n_int (Hole.to_mo_class z),
MO_class.to_bitlist n_int (Particle.to_mo_class t) )
)
in
let extract_hole = function
| (h,_) -> h
and extract_particle = function
| (_,p) -> p
and extract_hole1 = function
| (h,_,_,_) -> h
| _ -> assert false
and extract_particle1 = function
| (_,p,_,_) -> p
| _ -> assert false
and extract_hole2 = function
| (_,_,h,_) -> h
| _ -> assert false
and extract_particle2 = function
| (_,_,_,p) -> p
| _ -> assert false
in
let result = [
List.map ~f:extract_hole single_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_particle single_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_hole1 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_particle1 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_hole2 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
List.map ~f:extract_particle2 double_excitations
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ;
]
in
List.iter ~f:(fun x-> print_endline (Bitlist.to_string x)) result;
let result = List.map ~f:(fun x ->
let y = Bitlist.to_int64_list x in y@y )
result
|> List.concat
in
(* Write masks *)
Ezfio.set_bitmasks_n_int (N_int_number.to_int n_int);
Ezfio.set_bitmasks_bit_kind 8;
Ezfio.set_bitmasks_n_mask_gen 1;
Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result
|> Ezfio.set_bitmasks_generators ;
;; ;;
let ezfio_file = let ezfio_file =