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quantum_package/src/Bitmask/bitmask_cas_routines.irp.f

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add inact bitmask/virtual bitmasks and 2h-2p filter
2015-03-16 14:39:31 +01:00
integer function number_of_holes(key_in)
! function that returns the number of holes in the inact space
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: i
number_of_holes = 0
if(N_int == 1)then
number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1)))
return
else if(N_int == 2)then
number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1)))
return
else if(N_int == 3)then
number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1)))
return
else if (N_int == 4)then
number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1)))
return
else if (N_int == 5)then
number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(5,1),inact_bitmask(5,1)),inact_bitmask(5,1))) &
+ popcnt(iand(iand(key_in(5,2),inact_bitmask(5,1)),inact_bitmask(5,1)))
return
else if (N_int == 6)then
number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(5,1),inact_bitmask(5,1)),inact_bitmask(5,1))) &
+ popcnt(iand(iand(key_in(5,2),inact_bitmask(5,1)),inact_bitmask(5,1))) &
+ popcnt(iand(iand(key_in(6,1),inact_bitmask(6,1)),inact_bitmask(6,1))) &
+ popcnt(iand(iand(key_in(6,2),inact_bitmask(6,1)),inact_bitmask(6,1)))
return
else if (N_int == 7)then
number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(5,1),inact_bitmask(5,1)),inact_bitmask(5,1))) &
+ popcnt(iand(iand(key_in(5,2),inact_bitmask(5,1)),inact_bitmask(5,1))) &
+ popcnt(iand(iand(key_in(6,1),inact_bitmask(6,1)),inact_bitmask(6,1))) &
+ popcnt(iand(iand(key_in(6,2),inact_bitmask(6,1)),inact_bitmask(6,1))) &
+ popcnt(iand(iand(key_in(7,1),inact_bitmask(7,1)),inact_bitmask(7,1))) &
+ popcnt(iand(iand(key_in(7,2),inact_bitmask(7,1)),inact_bitmask(7,1)))
return
else if (N_int == 8)then
number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(5,1),inact_bitmask(5,1)),inact_bitmask(5,1))) &
+ popcnt(iand(iand(key_in(5,2),inact_bitmask(5,1)),inact_bitmask(5,1))) &
+ popcnt(iand(iand(key_in(6,1),inact_bitmask(6,1)),inact_bitmask(6,1))) &
+ popcnt(iand(iand(key_in(6,2),inact_bitmask(6,1)),inact_bitmask(6,1))) &
+ popcnt(iand(iand(key_in(7,1),inact_bitmask(7,1)),inact_bitmask(7,1))) &
+ popcnt(iand(iand(key_in(7,2),inact_bitmask(7,1)),inact_bitmask(7,1))) &
+ popcnt(iand(iand(key_in(8,2),inact_bitmask(8,1)),inact_bitmask(8,1))) &
+ popcnt(iand(iand(key_in(8,2),inact_bitmask(8,1)),inact_bitmask(8,1)))
return
else
do i = 1, N_int
number_of_holes = number_of_holes + popcnt(iand(iand(key_in(i,1),inact_bitmask(i,1)),inact_bitmask(i,1))) &
+ popcnt(iand(iand(key_in(i,2),inact_bitmask(i,1)),inact_bitmask(i,1)))
enddo
endif
end
integer function number_of_particles(key_in)
! function that returns the number of particles in the virtual space
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: i
number_of_particles= 0
if(N_int == 1)then
number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1)))
return
else if(N_int == 2)then
number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(2,1),virt_bitmask(2,1)),virt_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(2,2),virt_bitmask(2,1)),virt_bitmask(2,1)))
return
else if(N_int == 3)then
number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(2,1),virt_bitmask(2,1)),virt_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(2,2),virt_bitmask(2,1)),virt_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(3,1),virt_bitmask(3,1)),virt_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(3,2),virt_bitmask(3,1)),virt_bitmask(3,1)))
return
else if(N_int == 4)then
number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(2,1),virt_bitmask(2,1)),virt_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(2,2),virt_bitmask(2,1)),virt_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(3,1),virt_bitmask(3,1)),virt_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(3,2),virt_bitmask(3,1)),virt_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(4,1),virt_bitmask(4,1)),virt_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(4,2),virt_bitmask(4,1)),virt_bitmask(4,1)))
return
else if(N_int == 5)then
number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(2,1),virt_bitmask(2,1)),virt_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(2,2),virt_bitmask(2,1)),virt_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(3,1),virt_bitmask(3,1)),virt_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(3,2),virt_bitmask(3,1)),virt_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(4,1),virt_bitmask(4,1)),virt_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(4,2),virt_bitmask(4,1)),virt_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(5,1),virt_bitmask(5,1)),virt_bitmask(5,1))) &
+ popcnt(iand(iand(key_in(5,2),virt_bitmask(5,1)),virt_bitmask(5,1)))
return
else if(N_int == 6)then
number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(2,1),virt_bitmask(2,1)),virt_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(2,2),virt_bitmask(2,1)),virt_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(3,1),virt_bitmask(3,1)),virt_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(3,2),virt_bitmask(3,1)),virt_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(4,1),virt_bitmask(4,1)),virt_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(4,2),virt_bitmask(4,1)),virt_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(5,1),virt_bitmask(5,1)),virt_bitmask(5,1))) &
+ popcnt(iand(iand(key_in(5,2),virt_bitmask(5,1)),virt_bitmask(5,1))) &
+ popcnt(iand(iand(key_in(6,1),virt_bitmask(6,1)),virt_bitmask(6,1))) &
+ popcnt(iand(iand(key_in(6,2),virt_bitmask(6,1)),virt_bitmask(6,1)))
return
else if(N_int == 7)then
number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(2,1),virt_bitmask(2,1)),virt_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(2,2),virt_bitmask(2,1)),virt_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(3,1),virt_bitmask(3,1)),virt_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(3,2),virt_bitmask(3,1)),virt_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(4,1),virt_bitmask(4,1)),virt_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(4,2),virt_bitmask(4,1)),virt_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(5,1),virt_bitmask(5,1)),virt_bitmask(5,1))) &
+ popcnt(iand(iand(key_in(5,2),virt_bitmask(5,1)),virt_bitmask(5,1))) &
+ popcnt(iand(iand(key_in(6,1),virt_bitmask(6,1)),virt_bitmask(6,1))) &
+ popcnt(iand(iand(key_in(6,2),virt_bitmask(6,1)),virt_bitmask(6,1))) &
+ popcnt(iand(iand(key_in(7,1),virt_bitmask(7,1)),virt_bitmask(7,1))) &
+ popcnt(iand(iand(key_in(7,2),virt_bitmask(7,1)),virt_bitmask(7,1)))
return
else if(N_int == 8)then
number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) &
+ popcnt(iand(iand(key_in(2,1),virt_bitmask(2,1)),virt_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(2,2),virt_bitmask(2,1)),virt_bitmask(2,1))) &
+ popcnt(iand(iand(key_in(3,1),virt_bitmask(3,1)),virt_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(3,2),virt_bitmask(3,1)),virt_bitmask(3,1))) &
+ popcnt(iand(iand(key_in(4,1),virt_bitmask(4,1)),virt_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(4,2),virt_bitmask(4,1)),virt_bitmask(4,1))) &
+ popcnt(iand(iand(key_in(5,1),virt_bitmask(5,1)),virt_bitmask(5,1))) &
+ popcnt(iand(iand(key_in(5,2),virt_bitmask(5,1)),virt_bitmask(5,1))) &
+ popcnt(iand(iand(key_in(6,1),virt_bitmask(6,1)),virt_bitmask(6,1))) &
+ popcnt(iand(iand(key_in(6,2),virt_bitmask(6,1)),virt_bitmask(6,1))) &
+ popcnt(iand(iand(key_in(7,1),virt_bitmask(7,1)),virt_bitmask(7,1))) &
+ popcnt(iand(iand(key_in(7,2),virt_bitmask(7,1)),virt_bitmask(7,1))) &
+ popcnt(iand(iand(key_in(8,1),virt_bitmask(8,1)),virt_bitmask(8,1))) &
+ popcnt(iand(iand(key_in(8,2),virt_bitmask(8,1)),virt_bitmask(8,1)))
return
else
do i = 1, N_int
number_of_particles = number_of_particles + popcnt(iand(iand(key_in(i,1),virt_bitmask(i,1)),virt_bitmask(i,1))) &
+ popcnt(iand(iand(key_in(i,2),virt_bitmask(i,1)),virt_bitmask(i,1)))
enddo
endif
end
logical function is_a_two_holes_two_particles(key_in)
! logical function that returns True if the determinant 'key_in'
! belongs to the 2h-2p excitation class of the DDCI space
! this is calculated using the CAS_bitmask that defines the active
! orbital space, the inact_bitmasl that defines the inactive oribital space
! and the virt_bitmask that defines the virtual orbital space
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: i,i_diff
i_diff = 0
if(N_int == 1)then
i_diff = i_diff + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes beta
+ popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) ! particles beta
is_a_two_holes_two_particles = (i_diff >3)
else if(N_int == 2)then
i_diff = i_diff + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes beta
+ popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)), virt_bitmask(1,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)), virt_bitmask(1,1))) & ! particles beta
+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) & ! holes beta
+ popcnt(iand(iand(key_in(2,1), virt_bitmask(2,1)), virt_bitmask(2,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(2,2), virt_bitmask(2,1)), virt_bitmask(2,1))) ! particles beta
is_a_two_holes_two_particles = (i_diff >3)
else if(N_int == 3)then
i_diff = i_diff + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes beta
+ popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)), virt_bitmask(1,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)), virt_bitmask(1,1))) & ! particles beta
+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) & ! holes beta
+ popcnt(iand(iand(key_in(2,1), virt_bitmask(2,1)), virt_bitmask(2,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(2,2), virt_bitmask(2,1)), virt_bitmask(2,1))) & ! particles beta
+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) & ! holes beta
+ popcnt(iand(iand(key_in(3,1), virt_bitmask(3,1)), virt_bitmask(3,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(3,2), virt_bitmask(3,1)), virt_bitmask(3,1))) ! particles beta
is_a_two_holes_two_particles = (i_diff >3)
else if(N_int == 4)then
i_diff = i_diff + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes beta
+ popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)), virt_bitmask(1,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)), virt_bitmask(1,1))) & ! particles beta
+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) & ! holes beta
+ popcnt(iand(iand(key_in(2,1), virt_bitmask(2,1)), virt_bitmask(2,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(2,2), virt_bitmask(2,1)), virt_bitmask(2,1))) & ! particles beta
+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) & ! holes beta
+ popcnt(iand(iand(key_in(3,1), virt_bitmask(3,1)), virt_bitmask(3,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(3,2), virt_bitmask(3,1)), virt_bitmask(3,1))) & ! particles beta
+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1))) & ! holes beta
+ popcnt(iand(iand(key_in(4,1), virt_bitmask(4,1)), virt_bitmask(4,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(4,2), virt_bitmask(4,1)), virt_bitmask(4,1))) ! particles beta
is_a_two_holes_two_particles = (i_diff >3)
else if(N_int == 5)then
i_diff = i_diff + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes beta
+ popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)), virt_bitmask(1,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)), virt_bitmask(1,1))) & ! particles beta
+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) & ! holes beta
+ popcnt(iand(iand(key_in(2,1), virt_bitmask(2,1)), virt_bitmask(2,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(2,2), virt_bitmask(2,1)), virt_bitmask(2,1))) & ! particles beta
+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) & ! holes beta
+ popcnt(iand(iand(key_in(3,1), virt_bitmask(3,1)), virt_bitmask(3,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(3,2), virt_bitmask(3,1)), virt_bitmask(3,1))) & ! particles beta
+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1))) & ! holes beta
+ popcnt(iand(iand(key_in(4,1), virt_bitmask(4,1)), virt_bitmask(4,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(4,2), virt_bitmask(4,1)), virt_bitmask(4,1))) & ! particles beta
+ popcnt(iand(iand(key_in(5,1),inact_bitmask(5,1)),inact_bitmask(5,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(5,2),inact_bitmask(5,1)),inact_bitmask(5,1))) & ! holes beta
+ popcnt(iand(iand(key_in(5,1), virt_bitmask(5,1)), virt_bitmask(5,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(5,2), virt_bitmask(5,1)), virt_bitmask(5,1))) ! particles beta
is_a_two_holes_two_particles = (i_diff >3)
else if(N_int == 6)then
i_diff = i_diff + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes beta
+ popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)), virt_bitmask(1,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)), virt_bitmask(1,1))) & ! particles beta
+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) & ! holes beta
+ popcnt(iand(iand(key_in(2,1), virt_bitmask(2,1)), virt_bitmask(2,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(2,2), virt_bitmask(2,1)), virt_bitmask(2,1))) & ! particles beta
+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) & ! holes beta
+ popcnt(iand(iand(key_in(3,1), virt_bitmask(3,1)), virt_bitmask(3,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(3,2), virt_bitmask(3,1)), virt_bitmask(3,1))) & ! particles beta
+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1))) & ! holes beta
+ popcnt(iand(iand(key_in(4,1), virt_bitmask(4,1)), virt_bitmask(4,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(4,2), virt_bitmask(4,1)), virt_bitmask(4,1))) & ! particles beta
+ popcnt(iand(iand(key_in(5,1),inact_bitmask(5,1)),inact_bitmask(5,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(5,2),inact_bitmask(5,1)),inact_bitmask(5,1))) & ! holes beta
+ popcnt(iand(iand(key_in(5,1), virt_bitmask(5,1)), virt_bitmask(5,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(5,2), virt_bitmask(5,1)), virt_bitmask(5,1))) & ! particles beta
+ popcnt(iand(iand(key_in(6,1),inact_bitmask(6,1)),inact_bitmask(6,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(6,2),inact_bitmask(6,1)),inact_bitmask(6,1))) & ! holes beta
+ popcnt(iand(iand(key_in(6,1), virt_bitmask(6,1)), virt_bitmask(6,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(6,2), virt_bitmask(6,1)), virt_bitmask(6,1))) ! particles beta
is_a_two_holes_two_particles = (i_diff >3)
else if(N_int == 7)then
i_diff = i_diff + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes beta
+ popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)), virt_bitmask(1,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)), virt_bitmask(1,1))) & ! particles beta
+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) & ! holes beta
+ popcnt(iand(iand(key_in(2,1), virt_bitmask(2,1)), virt_bitmask(2,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(2,2), virt_bitmask(2,1)), virt_bitmask(2,1))) & ! particles beta
+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) & ! holes beta
+ popcnt(iand(iand(key_in(3,1), virt_bitmask(3,1)), virt_bitmask(3,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(3,2), virt_bitmask(3,1)), virt_bitmask(3,1))) & ! particles beta
+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1))) & ! holes beta
+ popcnt(iand(iand(key_in(4,1), virt_bitmask(4,1)), virt_bitmask(4,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(4,2), virt_bitmask(4,1)), virt_bitmask(4,1))) & ! particles beta
+ popcnt(iand(iand(key_in(5,1),inact_bitmask(5,1)),inact_bitmask(5,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(5,2),inact_bitmask(5,1)),inact_bitmask(5,1))) & ! holes beta
+ popcnt(iand(iand(key_in(5,1), virt_bitmask(5,1)), virt_bitmask(5,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(5,2), virt_bitmask(5,1)), virt_bitmask(5,1))) & ! particles beta
+ popcnt(iand(iand(key_in(6,1),inact_bitmask(6,1)),inact_bitmask(6,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(6,2),inact_bitmask(6,1)),inact_bitmask(6,1))) & ! holes beta
+ popcnt(iand(iand(key_in(6,1), virt_bitmask(6,1)), virt_bitmask(6,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(6,2), virt_bitmask(6,1)), virt_bitmask(6,1))) & ! particles beta
+ popcnt(iand(iand(key_in(7,1),inact_bitmask(7,1)),inact_bitmask(7,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(7,2),inact_bitmask(7,1)),inact_bitmask(7,1))) & ! holes beta
+ popcnt(iand(iand(key_in(7,1), virt_bitmask(7,1)), virt_bitmask(7,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(7,2), virt_bitmask(7,1)), virt_bitmask(7,1))) ! particles beta
is_a_two_holes_two_particles = (i_diff >3)
else if(N_int == 8)then
i_diff = i_diff + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) & ! holes beta
+ popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)), virt_bitmask(1,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)), virt_bitmask(1,1))) & ! particles beta
+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) & ! holes beta
+ popcnt(iand(iand(key_in(2,1), virt_bitmask(2,1)), virt_bitmask(2,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(2,2), virt_bitmask(2,1)), virt_bitmask(2,1))) & ! particles beta
+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) & ! holes beta
+ popcnt(iand(iand(key_in(3,1), virt_bitmask(3,1)), virt_bitmask(3,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(3,2), virt_bitmask(3,1)), virt_bitmask(3,1))) & ! particles beta
+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1))) & ! holes beta
+ popcnt(iand(iand(key_in(4,1), virt_bitmask(4,1)), virt_bitmask(4,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(4,2), virt_bitmask(4,1)), virt_bitmask(4,1))) & ! particles beta
+ popcnt(iand(iand(key_in(5,1),inact_bitmask(5,1)),inact_bitmask(5,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(5,2),inact_bitmask(5,1)),inact_bitmask(5,1))) & ! holes beta
+ popcnt(iand(iand(key_in(5,1), virt_bitmask(5,1)), virt_bitmask(5,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(5,2), virt_bitmask(5,1)), virt_bitmask(5,1))) & ! particles beta
+ popcnt(iand(iand(key_in(6,1),inact_bitmask(6,1)),inact_bitmask(6,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(6,2),inact_bitmask(6,1)),inact_bitmask(6,1))) & ! holes beta
+ popcnt(iand(iand(key_in(6,1), virt_bitmask(6,1)), virt_bitmask(6,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(6,2), virt_bitmask(6,1)), virt_bitmask(6,1))) & ! particles beta
+ popcnt(iand(iand(key_in(7,1),inact_bitmask(7,1)),inact_bitmask(7,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(7,2),inact_bitmask(7,1)),inact_bitmask(7,1))) & ! holes beta
+ popcnt(iand(iand(key_in(7,1), virt_bitmask(7,1)), virt_bitmask(7,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(7,2), virt_bitmask(7,1)), virt_bitmask(7,1))) & ! particles beta
+ popcnt(iand(iand(key_in(8,1),inact_bitmask(8,1)),inact_bitmask(8,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(8,2),inact_bitmask(8,1)),inact_bitmask(8,1))) & ! holes beta
+ popcnt(iand(iand(key_in(8,1), virt_bitmask(8,1)), virt_bitmask(8,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(8,2), virt_bitmask(8,1)), virt_bitmask(8,1))) ! particles beta
is_a_two_holes_two_particles = (i_diff >3)
else
do i = 1, N_int
i_diff = i_diff + popcnt(iand(iand(key_in(i,1),inact_bitmask(i,1)),inact_bitmask(i,1))) & ! holes alpha
+ popcnt(iand(iand(key_in(i,2),inact_bitmask(i,1)),inact_bitmask(i,1))) & ! holes beta
+ popcnt(iand(iand(key_in(i,1),virt_bitmask(i,1)),virt_bitmask(i,1))) & ! particles alpha
+ popcnt(iand(iand(key_in(i,2),virt_bitmask(i,1)),virt_bitmask(i,1))) ! particles beta
enddo
is_a_two_holes_two_particles = (i_diff >3)
endif
end
Reference in New Issue Copy Permalink