mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 04:22:32 +01:00
82 lines
2.5 KiB
Fortran
82 lines
2.5 KiB
Fortran
subroutine example_bitmask
|
|
use bitmasks ! you need to include the bitmasks_module.f90 features
|
|
implicit none
|
|
BEGIN_DOC
|
|
! subroutine that illustrates the main features available in bitmask
|
|
END_DOC
|
|
integer :: i,j
|
|
print*,''
|
|
print*,'**************'
|
|
print*,'**************'
|
|
print*,'MO class: to set the various type of MO class, see the following exectuable'
|
|
print*,'qp_set_mo_class'
|
|
print*,'**************'
|
|
print*,'number of core orbitals = ',n_core_orb
|
|
print*,'list of the core orbitals '
|
|
do i = 1, n_core_orb
|
|
write(*,'(2(I3,X))')i,list_core(i)
|
|
enddo
|
|
|
|
print*,'number of inact orbitals = ',n_inact_orb
|
|
print*,'list of the inact orbitals '
|
|
do i = 1, n_inact_orb
|
|
write(*,'(2(I3,X))')i,list_inact(i)
|
|
enddo
|
|
|
|
print*,'number of act orbitals = ',n_act_orb
|
|
print*,'list of the act orbitals '
|
|
do i = 1, n_act_orb
|
|
write(*,'(2(I3,X))')i,list_act(i)
|
|
enddo
|
|
|
|
print*,'number of virt orbitals = ',n_virt_orb
|
|
print*,'list of the virt orbitals '
|
|
do i = 1, n_virt_orb
|
|
write(*,'(2(I3,X))')i,list_virt(i)
|
|
enddo
|
|
print*,''
|
|
print*,'**************'
|
|
print*,'**************'
|
|
print*,'manipulating bitstrings (usefull for determinant representation)'
|
|
print*,'**************'
|
|
integer(bit_kind), allocatable :: key(:)
|
|
print*,'Size of the integers used to represent all the orbitals '
|
|
print*,'bit_kind = ',bit_kind
|
|
print*,'Number of bits in the integers ',bit_kind_size
|
|
print*,'Number of integers to represent all the orbitals on integer'
|
|
print*,'N_int = ',N_int
|
|
allocate(key(N_int))
|
|
print*,'**** '
|
|
print*,' initialize a bistring to zero '
|
|
do i = 1, N_int
|
|
key(i) = 0_bit_kind
|
|
enddo
|
|
print*,'print a human readable representation of the bitstring'
|
|
call bitstring_to_str( output, key, N_int )
|
|
print *, trim(output)
|
|
integer :: i_orb
|
|
character*(2048) :: output
|
|
|
|
do i_orb = 1, min(4,mo_num) ! you set the first four bits to 1 in key
|
|
call set_bit_to_integer(i_orb,key,N_int)
|
|
enddo
|
|
print*,'print a human readable representation of the bitstring'
|
|
call bitstring_to_str( output, key, N_int )
|
|
print *, trim(output)
|
|
print*,''
|
|
integer :: n_elements
|
|
integer, allocatable :: list_occ(:)
|
|
allocate(list_occ(N_int*bit_kind_size))
|
|
call bitstring_to_list( key, list_occ, n_elements, N_int)
|
|
print*,'number of bits set to 1 = ',n_elements
|
|
print*,'list of bits set to 1 '
|
|
do i = 1, n_elements
|
|
write(*,'(2(I3,X))')i,list_occ(i)
|
|
enddo
|
|
call clear_bit_to_integer(2,key,N_int) ! you set to 0 the second bit
|
|
print*,'print a human readable representation of the bitstring'
|
|
call bitstring_to_str( output, key, N_int )
|
|
print *, trim(output)
|
|
|
|
end
|