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quantum_package/src/Bitmask/modify_bitmasks.irp.f
2016-02-17 17:15:54 +01:00

281 lines
6.2 KiB
Fortran

use bitmasks
subroutine initialize_bitmask_to_restart_ones
implicit none
integer :: i,j,k,l,m
integer :: ispin
BEGIN_DOC
! Initialization of the generators_bitmask to the restart bitmask
END_DOC
do i = 1, N_int
do k=1,N_generators_bitmask
do ispin=1,2
generators_bitmask(i,ispin,s_hole ,k) = generators_bitmask_restart(i,ispin,s_hole ,k)
generators_bitmask(i,ispin,s_part ,k) = generators_bitmask_restart(i,ispin,s_part ,k)
generators_bitmask(i,ispin,d_hole1,k) = generators_bitmask_restart(i,ispin,d_hole1,k)
generators_bitmask(i,ispin,d_part1,k) = generators_bitmask_restart(i,ispin,d_part1,k)
generators_bitmask(i,ispin,d_hole2,k) = generators_bitmask_restart(i,ispin,d_hole2,k)
generators_bitmask(i,ispin,d_part2,k) = generators_bitmask_restart(i,ispin,d_part2,k)
enddo
enddo
enddo
end
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 k=1,N_generators_bitmask
do l = 1, 3
i = index_holes_bitmask(l)
do ispin=1,2
do j = 1, N_int
generators_bitmask(j,ispin,i,k) = 0_bit_kind
enddo
enddo
enddo
enddo
k = ishft(i_hole-1,-bit_kind_shift)+1
j = i_hole-ishft(k-1,bit_kind_shift)-1
do m = 1, N_generators_bitmask
do l = 1, 3
i = index_holes_bitmask(l)
do ispin=1,2
generators_bitmask(k,ispin,i,m) = ibset(generators_bitmask(k,ispin,i,m),j)
enddo
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 = ishft(i_hole-1,-bit_kind_shift)+1
j = i_hole-ishft(k-1,bit_kind_shift)-1
do m = 1, N_generators_bitmask
do l = 1, 3
i = index_holes_bitmask(l)
do ispin=1,2
generators_bitmask(k,ispin,i,m) = ibset(generators_bitmask(k,ispin,i,m),j)
enddo
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 k=1,N_generators_bitmask
do l = 1, 3
i = index_particl_bitmask(l)
do ispin=1,2
do j = 1, N_int
generators_bitmask(j,ispin,i,k) = 0_bit_kind
enddo
enddo
enddo
enddo
k = ishft(i_part-1,-bit_kind_shift)+1
j = i_part-ishft(k-1,bit_kind_shift)-1
do m = 1, N_generators_bitmask
do l = 1, 3
i = index_particl_bitmask(l)
do ispin=1,2
generators_bitmask(k,ispin,i,m) = ibset(generators_bitmask(k,ispin,i,m),j)
enddo
enddo
enddo
end
subroutine set_bitmask_particl_as_input(input_bimask)
implicit none
integer(bit_kind), intent(in) :: input_bimask(N_int,2)
integer :: i,j,k,l,m
integer :: ispin
BEGIN_DOC
! set the generators_bitmask for the particles
! as the input_bimask
END_DOC
do k=1,N_generators_bitmask
do l = 1, 3
i = index_particl_bitmask(l)
do ispin=1,2
do j = 1, N_int
generators_bitmask(j,ispin,i,k) = input_bimask(j,ispin)
enddo
enddo
enddo
enddo
touch generators_bitmask
end
subroutine set_bitmask_hole_as_input(input_bimask)
implicit none
integer(bit_kind), intent(in) :: input_bimask(N_int,2)
integer :: i,j,k,l,m
integer :: ispin
BEGIN_DOC
! set the generators_bitmask for the holes
! as the input_bimask
END_DOC
do k=1,N_generators_bitmask
do l = 1, 3
i = index_holes_bitmask(l)
do ispin=1,2
do j = 1, N_int
generators_bitmask(j,ispin,i,k) = input_bimask(j,ispin)
enddo
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
k = 1
i = index_holes_bitmask(l)
do j = 1, N_int
key_tmp(j,1) = generators_bitmask(j,1,i,k)
key_tmp(j,2) = generators_bitmask(j,2,i,k)
enddo
print*,''
print*,'index hole = ',i
call print_det(key_tmp,N_int)
print*,''
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
k = 1
i = index_particl_bitmask(l)
do j = 1, N_int
key_tmp(j,1) = generators_bitmask(j,1,i,k)
key_tmp(j,2) = generators_bitmask(j,2,i,k)
enddo
print*,''
print*,'index particl ',i
call print_det(key_tmp,N_int)
print*,''
enddo
deallocate(key_tmp)
end
subroutine print_generators_bitmasks_holes_for_one_generator(i_gen)
implicit none
integer, intent(in) :: i_gen
integer :: i,j,k,l
integer(bit_kind),allocatable :: key_tmp(:,:)
allocate(key_tmp(N_int,2))
do l = 1, 3
k = i_gen
i = index_holes_bitmask(l)
do j = 1, N_int
key_tmp(j,1) = generators_bitmask(j,1,i,k)
key_tmp(j,2) = generators_bitmask(j,2,i,k)
enddo
print*,''
print*,'index hole = ',i
call print_det(key_tmp,N_int)
print*,''
enddo
deallocate(key_tmp)
end
subroutine print_generators_bitmasks_particles_for_one_generator(i_gen)
implicit none
integer, intent(in) :: i_gen
integer :: i,j,k,l
integer(bit_kind),allocatable :: key_tmp(:,:)
allocate(key_tmp(N_int,2))
do l = 1, 3
k = i_gen
i = index_particl_bitmask(l)
do j = 1, N_int
key_tmp(j,1) = generators_bitmask(j,1,i,k)
key_tmp(j,2) = generators_bitmask(j,2,i,k)
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)]
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