2021-02-09 22:33:39 +01:00
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!
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! Shows FDF capabilities..
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!
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PROGRAM iochamp
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USE fdf
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USE prec
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implicit none
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!--------------------------------------------------------------- Local Variables
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integer, parameter :: maxa = 100
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2021-02-10 00:29:00 +01:00
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logical :: doit, debug, check, val
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character(len=72) :: fname, axis, status, filename, title, molecule_name, key
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2021-02-09 22:33:39 +01:00
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character(2) :: symbol(maxa)
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integer(sp) :: i, j, ia, na, external_entry
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integer(sp) :: isa(maxa)
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real(sp) :: wmix
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real(dp) :: cutoff, phonon_energy, factor
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real(dp) :: xa(3, maxa)
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real(dp) :: listr(maxa)
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type(block_fdf) :: bfdf
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type(parsed_line), pointer :: pline
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!type(fdf_file) :: fdffile
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integer :: nextorb, nblk_max, nopt_iter, max_iteration, max_iter
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real(dp) :: energy_tol
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real(dp) :: sr_tau, sr_eps, sr_adiag
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character(len=15) :: real_format = '(A, T20, F8.5)'
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character(len=15) :: int_format = '(A, T20, I8)'
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2021-02-09 22:33:39 +01:00
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!------------------------------------------------------------------------- BEGIN
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! Initialize
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call fdf_init('test-champ.inp', 'test-champ.out')
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! Handle/Use fdf structure
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if (fdf_defined('new-style')) write(6,*) 'New-style stuff'
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! strings/characters
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fname = fdf_string('title', 'Default title')
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write(6,'(A)') 'title of the calculation :: ', fname
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molecule_name = fdf_string('molecule', 'default_filename.txt')
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write(6,'(A)') 'Name of the molecule file read from the file:', molecule_name
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! Integer numbers (keyword, default_value). The variable is assigned default_value when keyword is not present
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nextorb = fdf_integer('nextorb', 0)
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write(6,fmt=int_format) 'Next Orb =', nextorb
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nblk_max = fdf_integer('nblk_max', 0)
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write(6,fmt=int_format) 'nblk max =', nblk_max
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nopt_iter = fdf_integer('nopt_iter', 0)
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write(6,fmt=int_format) 'nopt_iter =', nopt_iter
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! floats (keyword, default_value) variable is assigned default_value when keyword is not present
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sr_tau = fdf_double('sr_tau', 0.025d0)
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write(6,fmt=real_format) 'sr_tau:', sr_tau
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sr_eps = fdf_double('sr_eps', 0.001d0)
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write(6,fmt=real_format) 'sr_eps:', sr_eps
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sr_adiag = fdf_double('sr_adiag', 0.01d0)
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write(6,fmt=real_format) 'sr_adiag:', sr_adiag
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energy_tol = fdf_double('sr_tau', 0.00001d0)
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write(6,fmt=real_format) 'energy_tol:', energy_tol
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! logical :: true, .true., yes, T, and TRUE are equivalent
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debug = fdf_boolean('Debug', .TRUE.)
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write(6,'(A, L2)') 'Debug:', debug
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! mixed types in one line (for example, reading a number with units)
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cutoff = fdf_physical('Energy_Cutoff', 8.d0, 'Ry')
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write(6,fmt=real_format) 'Energy CutOff:', cutoff, " eV"
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phonon_energy = fdf_physical('phonon-energy', 0.01d0, 'eV')
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write(6,fmt=real_format) 'Phonon Energy:', phonon_energy
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2021-02-09 22:33:39 +01:00
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2021-02-10 00:29:00 +01:00
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! block containing other key-value pairs (currently not working)
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! if (fdf_block('optimization_flags', bfdf)) then
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! ia = 1
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! do while((fdf_bline(bfdf, pline)) .and. (ia .le. na))
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! ! doit = fdf_bboolean(pline, 1)
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! doit = fdf_boolean("optimize_wavefunction", .true.)
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! write(6,*) 'optimize_wavefunction', doit
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! doit = fdf_boolean('optimize_ci', .true.)
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! write(6,*) 'optimize_ci', doit
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2021-02-09 22:33:39 +01:00
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2021-02-10 00:29:00 +01:00
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! doit = fdf_boolean('optimize_jastrow', .true.)
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! write(6,*) 'optimize_jastrow:', doit
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2021-02-09 22:33:39 +01:00
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! doit = fdf_boolean('optimize_orbitals', .true.)
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! write(6,*) 'optimize_orbitals:', doit
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! enddo
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! endif
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doit = fdf_boolean("opt.optimize_wavefunction", .true.)
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write(6,*) 'optimize_wavefunction', doit
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doit = fdf_boolean('opt.optimize_ci', .true.)
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write(6,*) 'optimize_ci', doit
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2021-02-09 22:33:39 +01:00
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2021-02-10 00:29:00 +01:00
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doit = fdf_boolean('opt.optimize_jastrow', .true.)
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write(6,*) 'optimize_jastrow:', doit
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2021-02-09 22:33:39 +01:00
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2021-02-10 00:29:00 +01:00
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doit = fdf_boolean('opt.optimize_orbitals', .true.)
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write(6,*) 'optimize_orbitals:', doit
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2021-02-09 22:33:39 +01:00
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2021-02-10 00:29:00 +01:00
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max_iter = fdf_integer('max_iteration', 100)
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write(6,*) 'Examples: maximum_iter =', max_iter
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2021-02-10 00:29:00 +01:00
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if (fdf_defined('molecule')) then
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write(6,*) "molecule block has been defined :: molecule's geometry in angstrom units"
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molecule_name = fdf_string('molecule', 'h2o.xyz')
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write(6,*) 'Name of xyz file:', molecule_name
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ia = 1
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do while(fdf_bline(bfdf, pline))
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symbol(ia) = fdf_bnames(pline, 1)
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do i= 1, 3
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xa(i,ia) = fdf_breals(pline, i)
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enddo
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ia = ia + 1
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enddo
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na = ia - 1
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endif
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write(6,*) 'Coordinates from an external file:'
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do ia = 1, na
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write(6,'(A, 4x, 3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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enddo
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! Molecule coordinate block begins here
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if (fdf_block('Coordinates', bfdf)) then
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ia = 1
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do while(fdf_bline(bfdf, pline))
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symbol(ia) = fdf_bnames(pline, 1)
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do i= 1, 3
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xa(i,ia) = fdf_breals(pline, i)
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enddo
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ia = ia + 1
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enddo
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na = ia - 1
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endif
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write(6,*) 'Coordinates:'
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do ia = 1, na
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write(6,'(A, 4x, 3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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enddo
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2021-02-10 00:29:00 +01:00
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! Molecule coordinate block ends here
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2021-02-09 22:33:39 +01:00
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if (fdf_block('Other-Block', bfdf)) then
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! Forward reading
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ia = 1
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do while((fdf_bline(bfdf, pline)) .and. (ia .le. na))
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symbol(ia) = fdf_bnames(pline, 1)
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do i= 1, na
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xa(i,ia) = fdf_breals(pline, i)
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enddo
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ia = ia + 1
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enddo
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write(6,*) 'Other-Block (Forward):'
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do ia= 1, na
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write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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enddo
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! Backward reading
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ia = 1
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do while((fdf_bbackspace(bfdf, pline)) .and. (ia .le. na))
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symbol(ia) = fdf_bnames(pline, 1)
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do i= 1, na
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xa(i,ia) = fdf_breals(pline, i)
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enddo
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ia = ia + 1
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enddo
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write(6,*) 'Other-Block (Backward):'
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do ia= 1, na
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write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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enddo
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! Forward reading
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ia = 1
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do while((fdf_bline(bfdf, pline)) .and. (ia .le. na))
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symbol(ia) = fdf_bnames(pline, 1)
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do i= 1, na
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xa(i,ia) = fdf_breals(pline, i)
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enddo
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ia = ia + 1
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enddo
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write(6,*) 'Other-Block (Forward):'
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do ia= 1, na
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write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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enddo
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! Forward reading with rewind
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call fdf_brewind(bfdf)
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ia = 1
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do while((fdf_bline(bfdf, pline)) .and. (ia .le. na))
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symbol(ia) = fdf_bnames(pline, 1)
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do i= 1, na
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xa(i,ia) = fdf_breals(pline, i)
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enddo
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ia = ia + 1
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enddo
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write(6,*) 'Other-Block (Forward-with-rewind):'
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do ia= 1, na
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write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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enddo
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endif
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if ( fdf_block('ListBlock',bfdf) ) then
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i = 0
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do while ( fdf_bline(bfdf,pline) )
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i = i + 1
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na = fdf_bnlists(pline)
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write(*,'(2(a,i0),a)') 'Listblock line: ',i,' has ',na,' lists'
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do ia = 1 , na
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j = -1
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call fdf_bilists(pline,ia,j,isa)
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write(*,'(tr5,2(a,i0),a)') 'list ',ia,' has ',j,' entries'
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call fdf_bilists(pline,ia,j,isa)
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write(*,'(tr5,a,1000(tr1,i0))') 'list: ',isa(1:j)
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end do
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end do
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end if
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! Check lists
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if ( fdf_islinteger('MyList') .and. fdf_islist('MyList') &
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.and. (.not. fdf_islreal('MyList')) ) then
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na = -1
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call fdf_list('MyList',na,isa)
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if ( na < 2 ) stop 1
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write(*,'(tr1,a,i0,a)') 'MyList has ',na,' entries'
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call fdf_list('MyList',na,isa)
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write(*,'(tr5,a,1000(tr1,i0))') 'MyList: ',isa(1:na)
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else
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write(*,*)'MyList was not recognized'
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stop 1
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end if
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if ( fdf_islinteger('MyListOne') .and. fdf_islist('MyListOne') &
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.and. (.not. fdf_islreal('MyListOne')) ) then
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na = -1
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call fdf_list('MyListOne',na,isa)
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if ( na /= 1 ) stop 1
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write(*,'(tr1,a,i0,a)') 'MyListOne has ',na,' entries'
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call fdf_list('MyListOne',na,isa)
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write(*,'(tr5,a,1000(tr1,i0))') 'MyListOne: ',isa(1:na)
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else
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write(*,*)'MyListOne was not recognized'
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stop 1
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end if
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if ( fdf_islreal('MyListR') .and. fdf_islist('MyListR') &
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.and. (.not. fdf_islinteger('MyListR')) ) then
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na = -1
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call fdf_list('MyListR',na,listr)
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write(*,'(tr1,a,i0,a)') 'MyListR has ',na,' entries'
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if ( na < 2 ) stop 1
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call fdf_list('MyListR',na,listr)
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write(*,'(tr5,a,1000(tr1,f4.1))') 'MyListR: ',listr(1:na)
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else
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write(*,*)'MyListR was not recognized'
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stop 1
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end if
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if ( fdf_islreal('MyListROne') .and. fdf_islist('MyListROne') &
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.and. (.not. fdf_islinteger('MyListROne')) ) then
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na = -1
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call fdf_list('MyListROne',na,listr)
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if ( na /= 1 ) stop 1
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write(*,'(tr1,a,i0,a)') 'MyListROne has ',na,' entries'
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call fdf_list('MyListROne',na,listr)
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write(*,'(tr5,a,1000(tr1,f4.1))') 'MyListROne: ',listr(1:na)
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else
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write(*,*)'MyListROne was not recognized'
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stop 1
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end if
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if ( fdf_islist('externalentry') ) then
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write(*,*) 'externalentry is a list'
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else
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write(*,*) 'externalentry is not a list'
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end if
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external_entry = fdf_integer('externalentry', 60)
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write(6,*) 'ExternalEntry:', external_entry
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axis = fdf_string('AxisXY', 'Cartesian')
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status = fdf_string('StatusXY', 'Enabled')
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write(6,*) 'Axis: ', TRIM(axis), ' | ', TRIM(status)
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! Shutdown and deallocates fdf structure
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call fdf_shutdown()
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!----------------------------------------------------------------------------END
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END PROGRAM iochamp
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