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Removed active-virtual in qp_set_ddci

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This commit is contained in:
Anthony Scemama 2014-10-24 23:36:35 +02:00
parent 4beca8f42d
commit 1d5b072775
1 changed files with 31 additions and 31 deletions
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62
ocaml/qp_set_ddci.ml
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@ -122,8 +122,8 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
and av = Excitation.create_single act virt and av = Excitation.create_single act virt
and iv = Excitation.create_single inact virt and iv = Excitation.create_single inact virt
in in
let single_excitations = [ ia ; aa ; av ; iv] let single_excitations = [| ia ; aa ; av ; iv |]
|> List.map ~f:Excitation.(fun x -> |> Array.map ~f:Excitation.(fun x ->
match x with match x with
| Single (x,y) -> | Single (x,y) ->
( MO_class.to_bitlist n_int (Hole.to_mo_class x), ( MO_class.to_bitlist n_int (Hole.to_mo_class x),
@ -131,7 +131,7 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
| Double _ -> assert false | Double _ -> assert false
) )
and double_excitations = [ and double_excitations = [|
Excitation.double_of_singles ia ia ; Excitation.double_of_singles ia ia ;
Excitation.double_of_singles ia aa ; Excitation.double_of_singles ia aa ;
Excitation.double_of_singles ia iv ; Excitation.double_of_singles ia iv ;
@ -144,9 +144,10 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
Excitation.double_of_singles iv aa ; Excitation.double_of_singles iv aa ;
Excitation.double_of_singles iv av ; Excitation.double_of_singles iv av ;
Excitation.double_of_singles iv iv ] (* Excitation.double_of_singles iv iv ; *)
|]
|> List.map ~f:Excitation.(fun x -> |> Array.map ~f:Excitation.(fun x ->
match x with match x with
| Single _ -> assert false | Single _ -> assert false
| Double (x,y,z,t) -> | Double (x,y,z,t) ->
@ -168,41 +169,40 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
let core = MO_class.create_inactive core_input in let core = MO_class.create_inactive core_input in
let cv = Excitation.create_single core virt in let cv = Excitation.create_single core virt in
let cv = match cv with let cv = match cv with
| Single (x,y) -> | Excitation.Single (x,y) ->
( MO_class.to_bitlist n_int (Excitation.Hole.to_mo_class x), ( MO_class.to_bitlist n_int (Excitation.Hole.to_mo_class x),
MO_class.to_bitlist n_int (Excitation.Particle.to_mo_class y) ) MO_class.to_bitlist n_int (Excitation.Particle.to_mo_class y) )
| Double _ -> assert false | Excitation.Double _ -> assert false
in in
let iv = match iv with let iv = match iv with
| Single (x,y) -> | Excitation.Single (x,y) ->
( MO_class.to_bitlist n_int (Excitation.Hole.to_mo_class x), ( MO_class.to_bitlist n_int (Excitation.Hole.to_mo_class x),
MO_class.to_bitlist n_int (Excitation.Particle.to_mo_class y) ) MO_class.to_bitlist n_int (Excitation.Particle.to_mo_class y) )
| Double _ -> assert false | Excitation.Double _ -> assert false
in in
[ Bitlist.or_operator (extract_hole iv) (extract_hole cv); [ Bitlist.or_operator (extract_hole iv) (extract_hole cv);
extract_particle iv ] extract_particle iv ]
in in
let result_gen = [ let n_single = Array.length single_excitations in
List.map ~f:extract_hole single_excitations let n_mask = Array.length double_excitations in
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ; let zero = List.init (N_int_number.to_int n_int) ~f:(fun i -> 0L)
|> Bitlist.of_int64_list in
List.map ~f:extract_particle single_excitations let result_gen = (List.init n_single ~f:(fun i-> [
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ; extract_hole single_excitations.(i) ;
extract_particle single_excitations.(i) ;
List.map ~f:extract_hole1 double_excitations extract_hole1 double_excitations.(i) ;
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ; extract_particle1 double_excitations.(i) ;
extract_hole2 double_excitations.(i) ;
List.map ~f:extract_particle1 double_excitations extract_particle2 double_excitations.(i) ; ])
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ; )@(List.init (n_mask-n_single) ~f:(fun i-> [
zero ; zero ;
List.map ~f:extract_hole2 double_excitations extract_hole1 double_excitations.(n_single+i) ;
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ; extract_particle1 double_excitations.(n_single+i) ;
extract_hole2 double_excitations.(n_single+i) ;
List.map ~f:extract_particle2 double_excitations extract_particle2 double_excitations.(n_single+i) ; ])
|> List.fold ~init:(Bitlist.zero n_int) ~f:Bitlist.or_operator ; )
|> List.concat
]
in in
(* Print bitmasks *) (* Print bitmasks *)
@ -227,8 +227,8 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
(* Write generators masks *) (* Write generators masks *)
Ezfio.set_bitmasks_n_int (N_int_number.to_int n_int); Ezfio.set_bitmasks_n_int (N_int_number.to_int n_int);
Ezfio.set_bitmasks_bit_kind 8; Ezfio.set_bitmasks_bit_kind 8;
Ezfio.set_bitmasks_n_mask_gen 1; Ezfio.set_bitmasks_n_mask_gen n_mask;
Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result_gen Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 6; n_mask|]) ~data:result_gen
|> Ezfio.set_bitmasks_generators ; |> Ezfio.set_bitmasks_generators ;
(* Write reference masks *) (* Write reference masks *)