mirror of
https://github.com/TREX-CoE/fparser.git
synced 2024-07-22 18:57:41 +02:00
311 lines
8.6 KiB
Fortran
311 lines
8.6 KiB
Fortran
!
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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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USE parse
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implicit none
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!--------------------------------------------------------------- Local Variables
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integer, parameter :: maxa = 100
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logical :: doit, debug, check, val, logic(10)
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logical :: beginning, ending
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character(len=72) :: fname, axis, status, filename, title
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character(len=72) :: molecule_name, key, comment
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character(2) :: symbol(maxa)
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character(len=20) :: chunks(10), subblock(10)
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character(len=30) :: keyword(5)
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integer(sp) :: i, j, ia, na, external_entry, number_of_atoms, ind
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integer(sp) :: isa(maxa)
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real(dp) :: coeff(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, bfdf2
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type(parsed_line), pointer :: pline, pline2
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!type(fdf_file) :: fdffile
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integer :: nextorb, nblk_max, nopt_iter, max_iteration, max_iter, linecount, argument(5)
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real(dp) :: energy_tol, float_value
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real(dp) :: sr_tau, sr_eps, sr_adiag
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character(len=20) :: real_format = '(A, T20, F14.5)'
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character(len=20) :: int_format = '(A, T20, I8)'
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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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!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_get('sr_tau', 0.025d0)
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write(6,fmt=real_format) 'sr_tau:', sr_tau
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sr_eps = fdf_get('sr_eps', 0.001d0)
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write(6,fmt=real_format) 'sr_eps:', sr_eps
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sr_adiag = fdf_get('sr_adiag', 0.01d0)
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write(6,fmt=real_format) 'sr_adiag:', sr_adiag
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energy_tol = fdf_get('energy_tol', 0.00001d0)
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write(6,fmt=real_format) 'energy_tol:', energy_tol
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nopt_iter = fdf_integer('a', 0)
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write(6,fmt=int_format) 'a =', nopt_iter
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nopt_iter = fdf_integer('b', 0)
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write(6,fmt=int_format) 'b =', nopt_iter
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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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max_iter = fdf_integer('max_iteration', 100)
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write(6,*) 'Examples: maximum_iter =', max_iter
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float_value = fdf_get('float_value', 0.00001d0)
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write(6,*) 'float_value :: ', float_value
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cutoff = fdf_physical('Energy_Cutoff', 8.d0, 'Ry')
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write(6,fmt=real_format) 'Energy CutOff in Rydberg :: ', cutoff
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phonon_energy = fdf_physical('phonon-energy', 0.01d0, 'eV')
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write(6,fmt=real_format) 'Phonon Energy in eV :: ', phonon_energy
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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! block containing logical key-value pairs
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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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doit = fdf_boolean('optimize_jastrow', .True.)
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write(6,*) ' optimize_jastrow = ', doit
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doit = fdf_boolean('optimize_orbitals', .True.)
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write(6,*) ' optimize_orbitals = ', doit
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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! write(6,'(A,4X)') 'optimize_wavefunction using bline', (subblock(i), i = 1, 4)
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if (fdf_block('general', bfdf)) then
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write(*,*) "inside general block"
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i = 1
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do while(fdf_bline(bfdf, pline))
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doit = fdf_bsearch(pline, "pool")
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write(*,*) "pool found", doit
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i = i + 1
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enddo
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endif
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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if (fdf_block('molecule', bfdf)) then
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! External file reading
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write(6,*) 'beginning of external file coordinates block '
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ia = 1
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! write(*,*) "linecount", fdf_block_linecount("molecule")
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do while((fdf_bline(bfdf, pline)))
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if (pline%ntokens == 1) then
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number_of_atoms = fdf_bintegers(pline, 1)
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write(*,*) "number of atoms", number_of_atoms
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endif
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na = number_of_atoms
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if (pline%ntokens == 4) then
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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_bvalues(pline, i)
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enddo
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ia = ia + 1
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endif
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enddo
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endif
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write(6,*) 'Coordinates from Molecule block: External file'
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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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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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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_bvalues(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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! Molecule coordinate block ends here
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write(6,*) '------------------------------------------------------'
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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if (fdf_block('inline_xyz', bfdf)) then
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! Forward reading
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write(6,*) 'Reading an inline_xyz block '
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ia = 1
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do while((fdf_bline(bfdf, pline)))
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if (pline%ntokens == 1) then
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number_of_atoms = fdf_bintegers(pline, 1)
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write(*,*) "Number of atoms", number_of_atoms
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endif
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na = number_of_atoms
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if (pline%ntokens == 4) then
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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_bvalues(pline, i)
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enddo
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ia = ia + 1
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endif
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enddo
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write(6,*) 'Inline XYZ Coordinates block:'
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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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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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if (fdf_block('inline_xyz2', bfdf)) then
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! Forward reading
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write(6,*) 'Reading an inline_xyz2 block '
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ia = 1
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do while(fdf_bline(bfdf, pline))
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if (pline%ntokens == 1) then
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number_of_atoms = fdf_bintegers(pline, 1)
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write(*,*) "Number of atoms", number_of_atoms
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endif
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na = number_of_atoms
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if (pline%ntokens == 4) then
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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_bvalues(pline, i)
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enddo
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ia = ia + 1
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endif
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enddo
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write(6,*) 'Inline XYZ2 Coordinates block:'
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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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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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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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if ( fdf_islreal('list_floats') .and. fdf_islist('list_floats') &
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.and. (.not. fdf_islinteger('list_floats')) ) then
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na = -1
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call fdf_list('list_floats',na,listr)
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write(*,'(tr1,a,i0,a)') 'list_floats has ',na,' entries'
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if ( na < 2 ) stop 1
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call fdf_list('list_floats',na,listr)
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write(*,'(tr5,a,1000(tr1,f12.8))') 'list_floats: ',listr(1:na)
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else
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write(*,*)'list_floats was not recognized'
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stop 1
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end if
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call fdf_shutdown()
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!----------------------------------------------------------------------------END
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END PROGRAM iochamp
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