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qp2/src/bitmask/modify_bitmasks.irp.f

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4.1 KiB
Fortran
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use bitmasks
subroutine modify_bitmasks_for_hole(i_hole)
implicit none
integer, intent(in) :: i_hole
integer :: i,j,k,l,m
integer :: ispin
BEGIN_DOC
! modify the generators_bitmask in order that one can only excite
! the electrons occupying i_hole
END_DOC
! Set to Zero the holes
do l = 1, 3
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i = index_holes_bitmask(l)
do ispin=1,2
do j = 1, N_int
generators_bitmask(j,ispin,i) = 0_bit_kind
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enddo
enddo
enddo
k = shiftr(i_hole-1,bit_kind_shift)+1
j = i_hole-shiftl(k-1,bit_kind_shift)-1
do l = 1, 3
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i = index_holes_bitmask(l)
do ispin=1,2
generators_bitmask(k,ispin,i) = ibset(generators_bitmask(k,ispin,i),j)
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enddo
enddo
end
subroutine modify_bitmasks_for_hole_in_out(i_hole)
implicit none
integer, intent(in) :: i_hole
integer :: i,j,k,l,m
integer :: ispin
BEGIN_DOC
! modify the generators_bitmask in order that one can only excite
! the electrons occupying i_hole
END_DOC
k = shiftr(i_hole-1,bit_kind_shift)+1
j = i_hole-shiftl(k-1,bit_kind_shift)-1
do l = 1, 3
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i = index_holes_bitmask(l)
do ispin=1,2
generators_bitmask(k,ispin,i) = ibset(generators_bitmask(k,ispin,i),j)
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enddo
enddo
end
subroutine modify_bitmasks_for_particl(i_part)
implicit none
integer, intent(in) :: i_part
integer :: i,j,k,l,m
integer :: ispin
BEGIN_DOC
! modify the generators_bitmask in order that one can only excite
! the electrons to the orbital i_part
END_DOC
! Set to Zero the particles
do l = 1, 3
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i = index_particl_bitmask(l)
do ispin=1,2
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do j = 1, N_int
generators_bitmask(j,ispin,i) = 0_bit_kind
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enddo
enddo
enddo
k = shiftr(i_part-1,bit_kind_shift)+1
j = i_part-shiftl(k-1,bit_kind_shift)-1
do l = 1, 3
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i = index_particl_bitmask(l)
do ispin=1,2
generators_bitmask(k,ispin,i) = ibset(generators_bitmask(k,ispin,i),j)
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enddo
enddo
end
subroutine set_bitmask_particl_as_input(input_bitmask)
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implicit none
integer(bit_kind), intent(in) :: input_bitmask(N_int,2)
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integer :: i,j,k,l,m
integer :: ispin
BEGIN_DOC
! set the generators_bitmask for the particles
! as the input_bitmask
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END_DOC
do l = 1, 3
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i = index_particl_bitmask(l)
do ispin=1,2
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do j = 1, N_int
generators_bitmask(j,ispin,i) = input_bitmask(j,ispin)
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enddo
enddo
enddo
touch generators_bitmask
end
subroutine set_bitmask_hole_as_input(input_bitmask)
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implicit none
integer(bit_kind), intent(in) :: input_bitmask(N_int,2)
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integer :: i,j,k,l,m
integer :: ispin
BEGIN_DOC
! set the generators_bitmask for the holes
! as the input_bitmask
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END_DOC
do l = 1, 3
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i = index_holes_bitmask(l)
do ispin=1,2
do j = 1, N_int
generators_bitmask(j,ispin,i) = input_bitmask(j,ispin)
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enddo
enddo
enddo
touch generators_bitmask
end
subroutine print_generators_bitmasks_holes
implicit none
integer :: i,j,k,l
integer(bit_kind),allocatable :: key_tmp(:,:)
allocate(key_tmp(N_int,2))
do l = 1, 3
i = index_holes_bitmask(l)
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do j = 1, N_int
key_tmp(j,1) = generators_bitmask(j,1,i)
key_tmp(j,2) = generators_bitmask(j,2,i)
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enddo
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! print*,''
! print*,'index hole = ',i
! call print_det(key_tmp,N_int)
! print*,''
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enddo
deallocate(key_tmp)
end
subroutine print_generators_bitmasks_particles
implicit none
integer :: i,j,k,l
integer(bit_kind),allocatable :: key_tmp(:,:)
allocate(key_tmp(N_int,2))
do l = 1, 3
i = index_particl_bitmask(l)
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do j = 1, N_int
key_tmp(j,1) = generators_bitmask(j,1,i)
key_tmp(j,2) = generators_bitmask(j,2,i)
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enddo
print*,''
print*,'index particl ',i
call print_det(key_tmp,N_int)
print*,''
enddo
deallocate(key_tmp)
end
BEGIN_PROVIDER [integer, index_holes_bitmask, (3)]
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implicit none
BEGIN_DOC
! Index of the holes in the generators_bitmasks
END_DOC
index_holes_bitmask(1) = d_hole1
index_holes_bitmask(2) = d_hole2
index_holes_bitmask(3) = s_hole
END_PROVIDER
BEGIN_PROVIDER [integer, index_particl_bitmask, (3)]
implicit none
BEGIN_DOC
! Index of the holes in the generators_bitmasks
END_DOC
index_particl_bitmask(1) = d_part1
index_particl_bitmask(2) = d_part2
index_particl_bitmask(3) = s_part
END_PROVIDER