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