LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-04 02:48:24 +01:00
Code Releases Activity

Merge alors

Browse Source
This commit is contained in:
Emmanuel Giner LCT 2019-10-24 13:55:38 +02:00
parent 502e787323
commit 40239f100c
24 changed files with 500 additions and 563 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

39
TODO
View File

@ -2,16 +2,8 @@
* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
# Web/doc
* Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
* Creer une page avec la liste de tous les exectuables
# Exterieur
* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html : read+write. Thomas est dessus
* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
* Format Fchk (gaussian)
@ -24,16 +16,8 @@
# User doc:
* Videos:
+) RHF
* Renvoyer a la doc des modules : c'est pour les programmeurs au depart!
* Mettre le mp2 comme exercice
* Interfaces : molden/fcidump
* Natural orbitals
* Parameters for Hartree-Fock
* Parameters for Davidson
* Running in parallel
# Programmers doc:
@ -42,33 +26,10 @@
# Config file for Cray
# EZFIO sans fork
Refaire les benchmarks
# Documentation de qpsh
# Documentation de /etc
# Toto
Re-design de qp command
Doc: plugins et qp_plugins
Ajouter les symetries dans devel
<<<<<<< HEAD
Compiler ezfio avec openmp
# Parallelize i_H_psi
=======
# Parallelize i_H_psi
<<<<<<< HEAD
=======
>>>>>>> minor_modifs
IMPORTANT:
Davidson Diagonalization

2
configure vendored
View File

@ -11,6 +11,8 @@ eval set -- "$TEMP"
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
echo "QP_ROOT="$QP_ROOT
unset CC
unset CCXX
# When updating version, update also etc files

76
data/basis/aug-cc-pvtz
View File

@ -92,52 +92,58 @@ F 1
1 0.0816000 1.0000000
BERYLLIUM
S 9
1 6863.0000000 0.0002360
2 1030.0000000 0.0018260
3 234.7000000 0.0094520
4 66.5600000 0.0379570
5 21.6900000 0.1199650
6 7.7340000 0.2821620
7 2.9160000 0.4274040
8 1.1300000 0.2662780
9 0.1101000 -0.0072750
S 9
1 6863.0000000 -0.0000430
2 1030.0000000 -0.0003330
3 234.7000000 -0.0017360
4 66.5600000 -0.0070120
5 21.6900000 -0.0231260
6 7.7340000 -0.0581380
7 2.9160000 -0.1145560
8 1.1300000 -0.1359080
9 0.1101000 0.5774410
S 11
1 6.863000E+03 2.360000E-04
2 1.030000E+03 1.826000E-03
3 2.347000E+02 9.452000E-03
4 6.656000E+01 3.795700E-02
5 2.169000E+01 1.199650E-01
6 7.734000E+00 2.821620E-01
7 2.916000E+00 4.274040E-01
8 1.130000E+00 2.662780E-01
9 2.577000E-01 1.819300E-02
10 1.101000E-01 -7.275000E-03
11 4.409000E-02 1.903000E-03
S 11
1 6.863000E+03 -4.300000E-05
2 1.030000E+03 -3.330000E-04
3 2.347000E+02 -1.736000E-03
4 6.656000E+01 -7.012000E-03
5 2.169000E+01 -2.312600E-02
6 7.734000E+00 -5.813800E-02
7 2.916000E+00 -1.145560E-01
8 1.130000E+00 -1.359080E-01
9 2.577000E-01 2.280260E-01
10 1.101000E-01 5.774410E-01
11 4.409000E-02 3.178730E-01
S 1
1 0.2577000 1.0000000
1 2.577000E-01 1.000000E+00
S 1
1 0.0440900 1.0000000
1 4.409000E-02 1.000000E+00
S 1
1 0.0150300 1.0000000
P 3
1 7.4360000 0.0107360
2 1.5770000 0.0628540
3 0.4352000 0.2481800
1 1.470000E-02 1.000000E+00
P 5
1 7.436000E+00 1.073600E-02
2 1.577000E+00 6.285400E-02
3 4.352000E-01 2.481800E-01
4 1.438000E-01 5.236990E-01
5 4.994000E-02 3.534250E-01
P 1
1 0.1438000 1.0000000
1 1.438000E-01 1.000000E+00
P 1
1 0.0499400 1.0000000
1 4.994000E-02 1.000000E+00
P 1
1 0.0070600 1.0000000
1 9.300000E-03 1.000000E+00
D 1
1 0.3480000 1.0000000
1 3.493000E-01 1.000000E+00
D 1
1 0.1803000 1.0000000
1 1.724000E-01 1.000000E+00
D 1
1 0.0654000 1.0000000
1 5.880000E-02 1.000000E+00
F 1
1 0.3250000 1.0000000
1 3.423000E-01 1.0000000
F 1
1 0.1533000 1.0000000
1 1.188000E-01 1.000000E+00
BORON
S 8

32
ocaml/Input_determinants_by_hand.ml
View File

@ -15,7 +15,7 @@ module Determinants_by_hand : sig
state_average_weight : Positive_float.t array;
} [@@deriving sexp]
val read : ?full:bool -> unit -> t option
val write : t -> unit
val write : ?force:bool -> t -> unit
val to_string : t -> string
val to_rst : t -> Rst_string.t
val of_rst : Rst_string.t -> t option
@ -318,22 +318,23 @@ end = struct
None
;;
let write { n_int ;
bit_kind ;
n_det ;
n_det_qp_edit ;
expected_s2 ;
psi_coef ;
psi_det ;
n_states ;
state_average_weight ;
} =
let write ?(force=false)
{ n_int ;
bit_kind ;
n_det ;
n_det_qp_edit ;
expected_s2 ;
psi_coef ;
psi_det ;
n_states ;
state_average_weight ;
} =
write_n_int n_int ;
write_bit_kind bit_kind;
write_n_det n_det;
write_n_states n_states;
write_expected_s2 expected_s2;
if n_det <= n_det_qp_edit then
if force || (n_det <= n_det_qp_edit) then
begin
write_n_det_qp_edit n_det;
write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
@ -596,7 +597,7 @@ psi_det = %s
let new_det =
{ det with n_det = (Det_number.of_int n_det_new) }
in
write new_det
write ~force:true new_det
;;
let extract_state istate =
@ -628,7 +629,7 @@ psi_det = %s
let new_det =
{ det with n_states = (States_number.of_int 1) }
in
write new_det
write ~force:true new_det
;;
let extract_states range =
@ -665,6 +666,7 @@ psi_det = %s
det.psi_coef.(!state_shift+i) <-
det.psi_coef.(i+ishift)
done
; Printf.printf "OK\n%!" ;
end;
state_shift := !state_shift + n_det
) sorted_list
@ -672,7 +674,7 @@ psi_det = %s
let new_det =
{ det with n_states = (States_number.of_int @@ List.length sorted_list) }
in
write new_det
write ~force:true new_det
;;
end

2
ocaml/Input_nuclei_by_hand.ml
View File

@ -175,7 +175,7 @@ nucl_coord = %s
nucl_num
) :: (
List.init nucl_num (fun i->
Printf.sprintf " %-3s %d %s"
Printf.sprintf " %-3s %3d %s"
(b.nucl_label.(i) |> Element.to_string)
(b.nucl_charge.(i) |> Charge.to_int )
(b.nucl_coord.(i) |> Point3d.to_string ~units:Units.Angstrom) )

15
scripts/compilation/qp_create_ninja
View File

@ -839,21 +839,6 @@ if __name__ == "__main__":
l_module = d_binaries.keys()
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# C h e c k _ c o h e r e n c y #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
for module in dict_root_path.values():
if module not in d_binaries:
l_msg = ["{0} is a root module but does not contain a main file.",
"- Create it in {0}",
"- Or delete {0} `qp_module uninstall {0}`",
"- Or install a module that needs {0} with a main "]
print "\n".join(l_msg).format(module.rel)
sys.exit(1)
# ~#~#~#~#~#~#~#~#~#~#~#~ #
# G l o b a l _ b u i l d #
# ~#~#~#~#~#~#~#~#~#~#~#~ #

2
scripts/ezfio_interface/qp_edit_template
View File

@ -120,7 +120,7 @@ let set str s =
match s with
{write}
| Electrons -> write Electrons.(of_rst, write) s
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write ~force:false) s
| Nuclei_by_hand -> write Nuclei_by_hand.(of_rst, write) s
| Ao_basis -> () (* TODO *)
| Mo_basis -> () (* TODO *)

390
src/bitmask/bitmask_cas_routines.irp.f
View File

@ -3,28 +3,28 @@ integer function number_of_holes(key_in)
BEGIN_DOC
! Function that returns the number of holes in the inact space
!
! popcnt(
! xor(
! iand(
! reunion_of_core_inact_bitmask(1,1),
! xor(
! key_in(1,1),
! iand(
! key_in(1,1),
! cas_bitmask(1,1,1))
! )
! ),
! reunion_of_core_inact_bitmask(1,1)) )
!
! (key_in && cas_bitmask)
! +---------------------+
! electrons in cas xor key_in
! +---------------------------------+
! electrons outside of cas && reunion_of_core_inact_bitmask
! +------------------------------------------------------------------+
! electrons in the core/inact space xor reunion_of_core_inact_bitmask
! +---------------------------------------------------------------------------------+
! holes
! popcnt(
! xor(
! iand(
! reunion_of_core_inact_bitmask(1,1),
! xor(
! key_in(1,1),
! iand(
! key_in(1,1),
! cas_bitmask(1,1,1))
! )
! ),
! reunion_of_core_inact_bitmask(1,1)) )
!
! (key_in && cas_bitmask)
! +---------------------+
! electrons in cas xor key_in
! +---------------------------------+
! electrons outside of cas && reunion_of_core_inact_bitmask
! +------------------------------------------------------------------+
! electrons in the core/inact space xor reunion_of_core_inact_bitmask
! +---------------------------------------------------------------------------------+
! holes
END_DOC
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
@ -59,48 +59,6 @@ integer function number_of_holes(key_in)
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )
else if(N_int == 5)then
number_of_holes = number_of_holes &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )
else if(N_int == 6)then
number_of_holes = number_of_holes &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )
else if(N_int == 7)then
number_of_holes = number_of_holes &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) )
else
do i = 1, N_int
number_of_holes = number_of_holes &
@ -131,97 +89,37 @@ integer function number_of_particles(key_in)
number_of_particles= 0
if(N_int == 1)then
number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) )
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) )) &
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ))
else if(N_int == 2)then
number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) )
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ) ) &
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ) ) &
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ) ) &
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ) )
else if(N_int == 3)then
number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) )
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) )) &
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) )) &
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) )) &
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) )) &
+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) )) &
+ popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ))
else if(N_int == 4)then
number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) )
else if(N_int == 5)then
number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) )
else if(N_int == 6)then
number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) )
else if(N_int == 7)then
number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) &
+ popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) &
+ popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) )
else if(N_int == 8)then
number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) &
+ popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) &
+ popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) ) &
+ popcnt( iand( iand( xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1))), virt_bitmask(8,1) ), virt_bitmask(8,1)) ) &
+ popcnt( iand( iand( xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1))), virt_bitmask(8,2) ), virt_bitmask(8,2)) )
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ) ) &
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ) ) &
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ) ) &
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ) ) &
+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ) ) &
+ popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ) ) &
+ popcnt( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ) ) &
+ popcnt( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ) )
else
do i = 1, N_int
number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) ), virt_bitmask(i,1)) ) &
+ popcnt( iand( iand( xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1))), virt_bitmask(i,2) ), virt_bitmask(i,2)) )
number_of_particles= number_of_particles &
+ popcnt( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) )) &
+ popcnt( iand( xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1))), virt_bitmask(i,2) ))
enddo
endif
end
@ -248,163 +146,51 @@ logical function is_a_two_holes_two_particles(key_in)
i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) )
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ) ) &
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ) )
else if(N_int == 2)then
i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ) ) &
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) )
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) )) &
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ))
else if(N_int == 3)then
i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ) ) &
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ) ) &
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) )
+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ) ) &
+ popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ) )
else if(N_int == 4)then
i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ) ) &
+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ) ) &
+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ) ) &
+ popcnt( iand( xor(key_in(4,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) )
else if(N_int == 5)then
i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) )
else if(N_int == 6)then
i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) ) &
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) )
else if(N_int == 7)then
i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) ) &
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) ) &
+ popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) &
+ popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) )
else if(N_int == 8)then
i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) ) &
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) ) &
+ popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) &
+ popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(8,1), xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1)))), reunion_of_core_inact_bitmask(8,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(8,2), xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1)))), reunion_of_core_inact_bitmask(8,2)) ) &
+ popcnt( iand( iand( xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1))), virt_bitmask(8,1) ), virt_bitmask(8,1)) ) &
+ popcnt( iand( iand( xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1))), virt_bitmask(8,2) ), virt_bitmask(8,2)) )
+ popcnt( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ) ) &
+ popcnt( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ) )
else
@ -412,8 +198,8 @@ logical function is_a_two_holes_two_particles(key_in)
i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), reunion_of_core_inact_bitmask(i,2)) ) &
+ popcnt( iand( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) ), virt_bitmask(i,1)) ) &
+ popcnt( iand( iand( xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1))), virt_bitmask(i,2) ), virt_bitmask(i,2)) )
+ popcnt( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) )) &
+ popcnt( iand( xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1))), virt_bitmask(i,2) ))
enddo
endif
is_a_two_holes_two_particles = (i_diff >3)
@ -484,10 +270,8 @@ logical function is_a_1h1p(key_in)
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
is_a_1h1p = .False.
if(number_of_holes(key_in).eq.1 .and. number_of_particles(key_in).eq.1)then
is_a_1h1p = .True.
endif
is_a_1h1p = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 1)
end
@ -495,10 +279,8 @@ logical function is_a_1h2p(key_in)
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
is_a_1h2p = .False.
if(number_of_holes(key_in).eq.1 .and. number_of_particles(key_in).eq.2)then
is_a_1h2p = .True.
endif
is_a_1h2p = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 2)
end
@ -506,10 +288,8 @@ logical function is_a_2h1p(key_in)
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
is_a_2h1p = .False.
if(number_of_holes(key_in).eq.2 .and. number_of_particles(key_in).eq.1)then
is_a_2h1p = .True.
endif
is_a_2h1p = (number_of_holes(key_in) == 2) .and. (number_of_particles(key_in) == 1)
end
@ -517,10 +297,8 @@ logical function is_a_1h(key_in)
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
is_a_1h = .False.
if(number_of_holes(key_in).eq.1 .and. number_of_particles(key_in).eq.0)then
is_a_1h = .True.
endif
is_a_1h = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 0)
end
@ -528,10 +306,8 @@ logical function is_a_1p(key_in)
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
is_a_1p = .False.
if(number_of_holes(key_in).eq.0 .and. number_of_particles(key_in).eq.1)then
is_a_1p = .True.
endif
is_a_1p = (number_of_holes(key_in) == 0) .and. (number_of_particles(key_in) == 1)
end
@ -539,10 +315,8 @@ logical function is_a_2p(key_in)
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes
is_a_2p = .False.
if(number_of_holes(key_in).eq.0 .and. number_of_particles(key_in).eq.2)then
is_a_2p = .True.
endif
is_a_2p = (number_of_holes(key_in) == 0) .and. (number_of_particles(key_in) == 2)
end
@ -550,10 +324,8 @@ logical function is_a_2h(key_in)
implicit none