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add inact bitmask/virtual bitmasks and 2h-2p filter
This commit is contained in:
Manu
parent
487ec77613
commit
0ac8bc5b0b
386
src/Bitmask/bitmask_cas_routines.irp.f
Normal file
386
src/Bitmask/bitmask_cas_routines.irp.f
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integer function number_of_holes(key_in)
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! function that returns the number of holes in the inact space
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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 + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1)))
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return
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else if(N_int == 2)then
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number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1)))
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return
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else if(N_int == 3)then
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number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1)))
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return
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else if (N_int == 4)then
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number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1)))
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return
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else if (N_int == 5)then
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number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(5,1),inact_bitmask(5,1)),inact_bitmask(5,1))) &
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+ popcnt(iand(iand(key_in(5,2),inact_bitmask(5,1)),inact_bitmask(5,1)))
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return
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else if (N_int == 6)then
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number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(5,1),inact_bitmask(5,1)),inact_bitmask(5,1))) &
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+ popcnt(iand(iand(key_in(5,2),inact_bitmask(5,1)),inact_bitmask(5,1))) &
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+ popcnt(iand(iand(key_in(6,1),inact_bitmask(6,1)),inact_bitmask(6,1))) &
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+ popcnt(iand(iand(key_in(6,2),inact_bitmask(6,1)),inact_bitmask(6,1)))
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return
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else if (N_int == 7)then
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number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(5,1),inact_bitmask(5,1)),inact_bitmask(5,1))) &
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+ popcnt(iand(iand(key_in(5,2),inact_bitmask(5,1)),inact_bitmask(5,1))) &
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+ popcnt(iand(iand(key_in(6,1),inact_bitmask(6,1)),inact_bitmask(6,1))) &
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+ popcnt(iand(iand(key_in(6,2),inact_bitmask(6,1)),inact_bitmask(6,1))) &
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+ popcnt(iand(iand(key_in(7,1),inact_bitmask(7,1)),inact_bitmask(7,1))) &
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+ popcnt(iand(iand(key_in(7,2),inact_bitmask(7,1)),inact_bitmask(7,1)))
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return
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else if (N_int == 8)then
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number_of_holes = number_of_holes + popcnt(iand(iand(key_in(1,1),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),inact_bitmask(1,1)),inact_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(2,1),inact_bitmask(2,1)),inact_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(2,2),inact_bitmask(2,1)),inact_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(3,1),inact_bitmask(3,1)),inact_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(3,2),inact_bitmask(3,1)),inact_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(4,1),inact_bitmask(4,1)),inact_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(4,2),inact_bitmask(4,1)),inact_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(5,1),inact_bitmask(5,1)),inact_bitmask(5,1))) &
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+ popcnt(iand(iand(key_in(5,2),inact_bitmask(5,1)),inact_bitmask(5,1))) &
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+ popcnt(iand(iand(key_in(6,1),inact_bitmask(6,1)),inact_bitmask(6,1))) &
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+ popcnt(iand(iand(key_in(6,2),inact_bitmask(6,1)),inact_bitmask(6,1))) &
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+ popcnt(iand(iand(key_in(7,1),inact_bitmask(7,1)),inact_bitmask(7,1))) &
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+ popcnt(iand(iand(key_in(7,2),inact_bitmask(7,1)),inact_bitmask(7,1))) &
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+ popcnt(iand(iand(key_in(8,2),inact_bitmask(8,1)),inact_bitmask(8,1))) &
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+ popcnt(iand(iand(key_in(8,2),inact_bitmask(8,1)),inact_bitmask(8,1)))
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return
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else
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do i = 1, N_int
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number_of_holes = number_of_holes + popcnt(iand(iand(key_in(i,1),inact_bitmask(i,1)),inact_bitmask(i,1))) &
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+ popcnt(iand(iand(key_in(i,2),inact_bitmask(i,1)),inact_bitmask(i,1)))
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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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! function that returns the number of particles in the virtual space
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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 + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1)))
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return
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else if(N_int == 2)then
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number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(2,1),virt_bitmask(2,1)),virt_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(2,2),virt_bitmask(2,1)),virt_bitmask(2,1)))
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return
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else if(N_int == 3)then
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number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(2,1),virt_bitmask(2,1)),virt_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(2,2),virt_bitmask(2,1)),virt_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(3,1),virt_bitmask(3,1)),virt_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(3,2),virt_bitmask(3,1)),virt_bitmask(3,1)))
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return
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else if(N_int == 4)then
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number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(2,1),virt_bitmask(2,1)),virt_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(2,2),virt_bitmask(2,1)),virt_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(3,1),virt_bitmask(3,1)),virt_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(3,2),virt_bitmask(3,1)),virt_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(4,1),virt_bitmask(4,1)),virt_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(4,2),virt_bitmask(4,1)),virt_bitmask(4,1)))
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return
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else if(N_int == 5)then
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number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(2,1),virt_bitmask(2,1)),virt_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(2,2),virt_bitmask(2,1)),virt_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(3,1),virt_bitmask(3,1)),virt_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(3,2),virt_bitmask(3,1)),virt_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(4,1),virt_bitmask(4,1)),virt_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(4,2),virt_bitmask(4,1)),virt_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(5,1),virt_bitmask(5,1)),virt_bitmask(5,1))) &
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+ popcnt(iand(iand(key_in(5,2),virt_bitmask(5,1)),virt_bitmask(5,1)))
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return
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else if(N_int == 6)then
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number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(2,1),virt_bitmask(2,1)),virt_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(2,2),virt_bitmask(2,1)),virt_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(3,1),virt_bitmask(3,1)),virt_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(3,2),virt_bitmask(3,1)),virt_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(4,1),virt_bitmask(4,1)),virt_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(4,2),virt_bitmask(4,1)),virt_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(5,1),virt_bitmask(5,1)),virt_bitmask(5,1))) &
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+ popcnt(iand(iand(key_in(5,2),virt_bitmask(5,1)),virt_bitmask(5,1))) &
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+ popcnt(iand(iand(key_in(6,1),virt_bitmask(6,1)),virt_bitmask(6,1))) &
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+ popcnt(iand(iand(key_in(6,2),virt_bitmask(6,1)),virt_bitmask(6,1)))
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return
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else if(N_int == 7)then
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number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(2,1),virt_bitmask(2,1)),virt_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(2,2),virt_bitmask(2,1)),virt_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(3,1),virt_bitmask(3,1)),virt_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(3,2),virt_bitmask(3,1)),virt_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(4,1),virt_bitmask(4,1)),virt_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(4,2),virt_bitmask(4,1)),virt_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(5,1),virt_bitmask(5,1)),virt_bitmask(5,1))) &
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+ popcnt(iand(iand(key_in(5,2),virt_bitmask(5,1)),virt_bitmask(5,1))) &
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+ popcnt(iand(iand(key_in(6,1),virt_bitmask(6,1)),virt_bitmask(6,1))) &
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+ popcnt(iand(iand(key_in(6,2),virt_bitmask(6,1)),virt_bitmask(6,1))) &
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+ popcnt(iand(iand(key_in(7,1),virt_bitmask(7,1)),virt_bitmask(7,1))) &
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+ popcnt(iand(iand(key_in(7,2),virt_bitmask(7,1)),virt_bitmask(7,1)))
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return
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else if(N_int == 8)then
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number_of_particles = number_of_particles + popcnt(iand(iand(key_in(1,1),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(1,2),virt_bitmask(1,1)),virt_bitmask(1,1))) &
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+ popcnt(iand(iand(key_in(2,1),virt_bitmask(2,1)),virt_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(2,2),virt_bitmask(2,1)),virt_bitmask(2,1))) &
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+ popcnt(iand(iand(key_in(3,1),virt_bitmask(3,1)),virt_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(3,2),virt_bitmask(3,1)),virt_bitmask(3,1))) &
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+ popcnt(iand(iand(key_in(4,1),virt_bitmask(4,1)),virt_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(4,2),virt_bitmask(4,1)),virt_bitmask(4,1))) &
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+ popcnt(iand(iand(key_in(5,1),virt_bitmask(5,1)),virt_bitmask(5,1))) &
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+ popcnt(iand(iand(key_in(5,2),virt_bitmask(5,1)),virt_bitmask(5,1))) &
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+ popcnt(iand(iand(key_in(6,1),virt_bitmask(6,1)),virt_bitmask(6,1))) &
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+ popcnt(iand(iand(key_in(6,2),virt_bitmask(6,1)),virt_bitmask(6,1))) &
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+ popcnt(iand(iand(key_in(7,1),virt_bitmask(7,1)),virt_bitmask(7,1))) &
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+ popcnt(iand(iand(key_in(7,2),virt_bitmask(7,1)),virt_bitmask(7,1))) &
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+ popcnt(iand(iand(key_in(8,1),virt_bitmask(8,1)),virt_bitmask(8,1))) &
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+ popcnt(iand(iand(key_in(8,2),virt_bitmask(8,1)),virt_bitmask(8,1)))
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return
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else
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do i = 1, N_int
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number_of_particles = number_of_particles + popcnt(iand(iand(key_in(i,1),virt_bitmask(i,1)),virt_bitmask(i,1))) &
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+ popcnt(iand(iand(key_in(i,2),virt_bitmask(i,1)),virt_bitmask(i,1)))
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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)
|
||||
! 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
|
||||
@ -123,6 +123,7 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
|
||||
|
||||
call ezfio_has_bitmasks_generators(exists)
|
||||
if (exists) then
|
||||
print*,'EXIST !!'
|
||||
call ezfio_get_bitmasks_generators(generators_bitmask)
|
||||
else
|
||||
integer :: k, ispin
|
||||
@ -189,6 +190,24 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
|
||||
enddo
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask, (N_int,2) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmasks for the inactive orbitals that are excited in post CAS method
|
||||
END_DOC
|
||||
logical :: exists
|
||||
integer :: j
|
||||
PROVIDE ezfio_filename
|
||||
do j = 1, N_int
|
||||
inact_bitmask(j,1) = xor(generators_bitmask(j,1,1,1),cas_bitmask(j,1,1))
|
||||
inact_bitmask(j,2) = xor(generators_bitmask(j,2,1,1),cas_bitmask(j,2,1))
|
||||
virt_bitmask(j,1) = xor(generators_bitmask(j,1,2,1),cas_bitmask(j,1,1))
|
||||
virt_bitmask(j,2) = xor(generators_bitmask(j,2,2,1),cas_bitmask(j,2,1))
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, i_bitmask_gen ]
|
||||
@ -199,3 +218,4 @@ BEGIN_PROVIDER [ integer, i_bitmask_gen ]
|
||||
i_bitmask_gen = 1
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
@ -60,7 +60,7 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
|
||||
psi_generators(k,1,m) = psi_det(k,1,i)
|
||||
psi_generators(k,2,m) = psi_det(k,2,i)
|
||||
enddo
|
||||
call debug_det(psi_generators(1,1,m),N_int)
|
||||
! call debug_det(psi_generators(1,1,m),N_int)
|
||||
endif
|
||||
enddo
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user