352 lines
19 KiB
Fortran
352 lines
19 KiB
Fortran
use bitmasks
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integer function number_of_holes(key_in)
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BEGIN_DOC
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! Function that returns the number of holes in the inact space
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!
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! popcnt(
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! xor(
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! iand(
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! reunion_of_core_inact_bitmask(1,1),
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! xor(
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! key_in(1,1),
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! iand(
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! key_in(1,1),
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! act_bitmask(1,1))
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! )
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! ),
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! reunion_of_core_inact_bitmask(1,1)) )
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!
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! (key_in && act_bitmask)
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! +---------------------+
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! electrons in cas xor key_in
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! +---------------------------------+
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! electrons outside of cas && reunion_of_core_inact_bitmask
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! +------------------------------------------------------------------+
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! electrons in the core/inact space xor reunion_of_core_inact_bitmask
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! +---------------------------------------------------------------------------------+
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! holes
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END_DOC
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: i
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number_of_holes = 0
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if(N_int == 1)then
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number_of_holes = number_of_holes &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) )
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else if(N_int == 2)then
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number_of_holes = number_of_holes &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1)))), reunion_of_core_inact_bitmask(2,1)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) )
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else if(N_int == 3)then
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number_of_holes = number_of_holes &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1)))), reunion_of_core_inact_bitmask(2,1)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1)))), reunion_of_core_inact_bitmask(3,1)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2)))), reunion_of_core_inact_bitmask(3,2)) )
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else if(N_int == 4)then
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number_of_holes = number_of_holes &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1)))), reunion_of_core_inact_bitmask(2,1)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1)))), reunion_of_core_inact_bitmask(3,1)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2)))), reunion_of_core_inact_bitmask(3,2)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),act_bitmask(4,1)))), reunion_of_core_inact_bitmask(4,1)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),act_bitmask(4,2)))), reunion_of_core_inact_bitmask(4,2)) )
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else
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do i = 1, N_int
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number_of_holes = number_of_holes &
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+ popcnt( &
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xor( &
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iand( &
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reunion_of_core_inact_bitmask(i,1), &
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xor( &
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key_in(i,1), & ! MOs of key_in not in the CAS
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iand( & ! MOs of key_in in the CAS
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key_in(i,1), act_bitmask(i,1) &
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) &
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) &
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), reunion_of_core_inact_bitmask(i,1)) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),act_bitmask(i,2)))), reunion_of_core_inact_bitmask(i,2)) )
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enddo
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endif
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end
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integer function number_of_particles(key_in)
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BEGIN_DOC
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! function that returns the number of particles in the virtual space
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END_DOC
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: i
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number_of_particles= 0
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if(N_int == 1)then
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number_of_particles= number_of_particles &
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+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) )) &
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+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ))
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else if(N_int == 2)then
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number_of_particles= number_of_particles &
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+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
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+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) ) &
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+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) ) ) &
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+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) ) )
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else if(N_int == 3)then
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number_of_particles= number_of_particles &
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+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) )) &
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+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) )) &
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+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) )) &
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+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) )) &
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+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1))), virt_bitmask(3,1) )) &
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+ popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2))), virt_bitmask(3,2) ))
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else if(N_int == 4)then
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number_of_particles= number_of_particles &
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+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
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+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) ) &
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+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) ) ) &
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+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) ) ) &
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+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1))), virt_bitmask(3,1) ) ) &
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+ popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2))), virt_bitmask(3,2) ) ) &
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+ popcnt( iand( xor(key_in(4,1),iand(key_in(4,1),act_bitmask(4,1))), virt_bitmask(4,1) ) ) &
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+ popcnt( iand( xor(key_in(4,2),iand(key_in(4,2),act_bitmask(4,2))), virt_bitmask(4,2) ) )
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else
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do i = 1, N_int
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number_of_particles= number_of_particles &
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+ popcnt( iand( xor(key_in(i,1),iand(key_in(i,1),act_bitmask(i,1))), virt_bitmask(i,1) )) &
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+ popcnt( iand( xor(key_in(i,2),iand(key_in(i,2),act_bitmask(i,2))), virt_bitmask(i,2) ))
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enddo
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endif
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end
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logical function is_a_two_holes_two_particles(key_in)
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BEGIN_DOC
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! logical function that returns True if the determinant 'key_in'
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! belongs to the 2h-2p excitation class of the DDCI space
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! this is calculated using the act_bitmask that defines the active
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! orbital space, the inact_bitmasl that defines the inactive oribital space
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! and the virt_bitmask that defines the virtual orbital space
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END_DOC
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: i,i_diff
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integer :: number_of_holes, number_of_particles
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is_a_two_holes_two_particles = .False.
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if(number_of_holes(key_in) == 2 .and. number_of_particles(key_in) == 2)then
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is_a_two_holes_two_particles = .True.
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return
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endif
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i_diff = 0
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if(N_int == 1)then
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i_diff = i_diff &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) ) &
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+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
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+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) )
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else if(N_int == 2)then
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i_diff = i_diff &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) ) &
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+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
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+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) ) &
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+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) )) &
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+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) ))
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else if(N_int == 3)then
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i_diff = i_diff &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) ) &
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+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
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+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) ) &
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+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) ) ) &
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+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) ) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2)))), reunion_of_core_inact_bitmask(3,2)) ) &
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+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1))), virt_bitmask(3,1) ) ) &
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+ popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2))), virt_bitmask(3,2) ) )
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else if(N_int == 4)then
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i_diff = i_diff &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) ) &
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+ popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
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+ popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) ) &
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+ popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) ) ) &
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+ popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) ) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2)))), reunion_of_core_inact_bitmask(3,2)) ) &
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+ popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1))), virt_bitmask(3,1) ) ) &
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+ popcnt( iand( xor(key_in(4,2),iand(key_in(3,2),act_bitmask(3,2))), virt_bitmask(3,2) ) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),act_bitmask(4,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),act_bitmask(4,2)))), reunion_of_core_inact_bitmask(4,2)) ) &
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+ popcnt( iand( xor(key_in(4,1),iand(key_in(4,1),act_bitmask(4,1))), virt_bitmask(4,1) ) ) &
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+ popcnt( iand( xor(key_in(4,2),iand(key_in(4,2),act_bitmask(4,2))), virt_bitmask(4,2) ) )
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else
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do i = 1, N_int
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i_diff = i_diff &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),act_bitmask(i,1)))), reunion_of_core_inact_bitmask(i,1)) ) &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),act_bitmask(i,2)))), reunion_of_core_inact_bitmask(i,2)) ) &
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+ popcnt( iand( xor(key_in(i,1),iand(key_in(i,1),act_bitmask(i,1))), virt_bitmask(i,1) )) &
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+ popcnt( iand( xor(key_in(i,2),iand(key_in(i,2),act_bitmask(i,2))), virt_bitmask(i,2) ))
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enddo
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endif
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is_a_two_holes_two_particles = (i_diff >3)
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end
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integer function number_of_holes_verbose(key_in)
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BEGIN_DOC
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! function that returns the number of holes in the inact space
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END_DOC
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: i
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integer(bit_kind) :: key_tmp(N_int,2)
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print*,'HOLES '
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print*,'jey_in = '
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call debug_det(key_in,N_int)
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number_of_holes_verbose = 0
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key_tmp(1,1) = xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))
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key_tmp(1,2) = xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,1)))
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call debug_det(key_tmp,N_int)
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key_tmp(1,1) = iand(key_tmp(1,1),reunion_of_core_inact_bitmask(1,1))
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key_tmp(1,2) = iand(key_tmp(1,2),reunion_of_core_inact_bitmask(1,2))
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call debug_det(key_tmp,N_int)
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key_tmp(1,1) = xor(key_tmp(1,1),reunion_of_core_inact_bitmask(1,1))
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key_tmp(1,2) = xor(key_tmp(1,2),reunion_of_core_inact_bitmask(1,2))
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call debug_det(key_tmp,N_int)
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! number_of_holes_verbose = number_of_holes_verbose + popcnt(key_tmp(1,1)) &
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! + popcnt(key_tmp(1,2))
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number_of_holes_verbose = number_of_holes_verbose &
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
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+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) )
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print*,'----------------------'
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end
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integer function number_of_particles_verbose(key_in)
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BEGIN_DOC
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! function that returns the number of particles in the inact space
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END_DOC
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: i
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integer(bit_kind) :: key_tmp(N_int,2)
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print*,'PARTICLES '
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print*,'jey_in = '
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call debug_det(key_in,N_int)
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number_of_particles_verbose = 0
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key_tmp(1,1) = xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,1)))
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key_tmp(1,2) = xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,1)))
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call debug_det(key_tmp,N_int)
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key_tmp(1,1) = iand(key_tmp(1,2),virt_bitmask(1,2))
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key_tmp(1,2) = iand(key_tmp(1,2),virt_bitmask(1,2))
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call debug_det(key_tmp,N_int)
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key_tmp(1,1) = iand(key_tmp(1,1),virt_bitmask(1,1))
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key_tmp(1,2) = iand(key_tmp(1,2),virt_bitmask(1,2))
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call debug_det(key_tmp,N_int)
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! number_of_particles_verbose = number_of_particles_verbose + popcnt(key_tmp(1,1)) &
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! + popcnt(key_tmp(1,2))
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number_of_particles_verbose = number_of_particles_verbose &
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+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
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+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ), virt_bitmask(1,2)) )
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end
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logical function is_a_1h1p(key_in)
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: number_of_particles, number_of_holes
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is_a_1h1p = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 1)
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end
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logical function is_a_1h2p(key_in)
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: number_of_particles, number_of_holes
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is_a_1h2p = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 2)
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end
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logical function is_a_2h1p(key_in)
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: number_of_particles, number_of_holes
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is_a_2h1p = (number_of_holes(key_in) == 2) .and. (number_of_particles(key_in) == 1)
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end
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logical function is_a_1h(key_in)
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: number_of_particles, number_of_holes
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is_a_1h = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 0)
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end
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logical function is_a_1p(key_in)
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: number_of_particles, number_of_holes
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is_a_1p = (number_of_holes(key_in) == 0) .and. (number_of_particles(key_in) == 1)
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end
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logical function is_a_2p(key_in)
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: number_of_particles, number_of_holes
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is_a_2p = (number_of_holes(key_in) == 0) .and. (number_of_particles(key_in) == 2)
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end
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logical function is_a_2h(key_in)
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int,2)
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integer :: number_of_particles, number_of_holes
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is_a_2h = (number_of_holes(key_in) == 2) .and. (number_of_particles(key_in) == 0)
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end
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logical function is_i_in_virtual(i)
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implicit none
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integer,intent(in) :: i
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integer(bit_kind) :: key(N_int)
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integer :: k,j
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integer :: accu
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is_i_in_virtual = .False.
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key= 0_bit_kind
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k = shiftr(i-1,bit_kind_shift)+1
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j = i-shiftl(k-1,bit_kind_shift)-1
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key(k) = ibset(key(k),j)
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accu = 0
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do k = 1, N_int
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accu += popcnt(iand(key(k),virt_bitmask(k,1)))
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enddo
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if(accu .ne. 0)then
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is_i_in_virtual = .True.
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endif
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end
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