LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-26 15:12:14 +02:00
Code Issues Releases Wiki Activity

Removed active-virtual in qp_set_ddci

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

62
ocaml/qp_set_ddci.ml
View File

@ -122,8 +122,8 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
and av = Excitation.create_single act virt
and iv = Excitation.create_single inact virt
in
let single_excitations = [ ia ; aa ; av ; iv]
|> List.map ~f:Excitation.(fun x ->
let single_excitations = [| ia ; aa ; av ; iv |]
|> Array.map ~f:Excitation.(fun x ->
match x with
| Single (x,y) ->
( 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
)
and double_excitations = [
and double_excitations = [|
Excitation.double_of_singles ia ia ;
Excitation.double_of_singles ia aa ;
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 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
| Single _ -> assert false
| 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 cv = Excitation.create_single core virt in
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.Particle.to_mo_class y) )
| Double _ -> assert false
| Excitation.Double _ -> assert false
in
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.Particle.to_mo_class y) )
| Double _ -> assert false
| Excitation.Double _ -> assert false
in
[ Bitlist.or_operator (extract_hole iv) (extract_hole cv);
extract_particle iv ]
in
let result_gen = [
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 ;
]
let n_single = Array.length single_excitations in
let n_mask = Array.length double_excitations in
let zero = List.init (N_int_number.to_int n_int) ~f:(fun i -> 0L)
|> Bitlist.of_int64_list in
let result_gen = (List.init n_single ~f:(fun i-> [
extract_hole single_excitations.(i) ;
extract_particle single_excitations.(i) ;
extract_hole1 double_excitations.(i) ;
extract_particle1 double_excitations.(i) ;
extract_hole2 double_excitations.(i) ;
extract_particle2 double_excitations.(i) ; ])
)@(List.init (n_mask-n_single) ~f:(fun i-> [
zero ; zero ;
extract_hole1 double_excitations.(n_single+i) ;
extract_particle1 double_excitations.(n_single+i) ;
extract_hole2 double_excitations.(n_single+i) ;
extract_particle2 double_excitations.(n_single+i) ; ])
)
|> List.concat
in
(* Print bitmasks *)
@ -227,8 +227,8 @@ let run ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_fi
(* Write generators 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_gen
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; n_mask|]) ~data:result_gen
|> Ezfio.set_bitmasks_generators ;
(* Write reference masks *)