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coordinates block read properly
This commit is contained in:
Ravindra Shinde
parent
bcb87047b8
commit
8e4a092b2e
118
src/iochamp.f90
118
src/iochamp.f90
@ -1,6 +1,3 @@
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!============================================================
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!= Sample program using the f90 FDF module : September 2007 =
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!============================================================
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!
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!
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! Shows FDF capabilities..
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! Shows FDF capabilities..
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!
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!
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@ -10,8 +7,8 @@ PROGRAM iochamp
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implicit none
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implicit none
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!--------------------------------------------------------------- Local Variables
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!--------------------------------------------------------------- Local Variables
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integer, parameter :: maxa = 100
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integer, parameter :: maxa = 100
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logical :: doit, debug, check
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logical :: doit, debug, check, val
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character(len=72) :: fname, axis, status, filename, title, molecule_name
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character(len=72) :: fname, axis, status, filename, title, molecule_name, key
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character(2) :: symbol(maxa)
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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) :: i, j, ia, na, external_entry
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integer(sp) :: isa(maxa)
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integer(sp) :: isa(maxa)
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@ -21,11 +18,12 @@ PROGRAM iochamp
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real(dp) :: listr(maxa)
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real(dp) :: listr(maxa)
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type(block_fdf) :: bfdf
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type(block_fdf) :: bfdf
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type(parsed_line), pointer :: pline
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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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integer :: nextorb, nblk_max, nopt_iter, max_iteration, max_iter
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real(dp) :: energy_tol
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real(dp) :: energy_tol
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real(dp) :: sr_tau, sr_eps, sr_adiag
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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) :: real_format = '(A, T20, F8.5)'
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character(len=15) :: int_format = '(A, T20, I6)'
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character(len=15) :: int_format = '(A, T20, I8)'
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!------------------------------------------------------------------------- BEGIN
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!------------------------------------------------------------------------- BEGIN
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@ -72,44 +70,45 @@ PROGRAM iochamp
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write(6,'(A, L2)') 'Debug:', debug
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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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! 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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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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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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phonon_energy = fdf_physical('phonon-energy', 0.01d0, 'eV')
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write(6,*) 'Phonon Energy:', phonon_energy
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write(6,fmt=real_format) 'Phonon Energy:', phonon_energy
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! ! to check if a certain flag is defined or not
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! check = fdf_defined('optimization_flags')
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! write(6,*) 'optimization flags block defined', check
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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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! if (fdf_block('optimization_flags', bfdf)) then
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! ! Forward reading
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! ia = 1
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! do while(fdf_bline(bfdf, pline))
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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_bboolean(pline, 1)
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! write(*,*) "inside opt block", doit
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! doit = fdf_boolean("optimize_wavefunction", .true.)
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! enddo
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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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! enddo
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! endif
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! endif
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! if (fdf_block('optimization_flags', bfdf)) then
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doit = fdf_boolean("opt.optimize_wavefunction", .true.)
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! doit = fdf_bboolean(pline, 1)
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write(6,*) 'optimize_wavefunction', doit
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! write(6,*) 'optimize_wavefunction', doit
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! doit = fdf_boolean('optimize_ci', .true.)
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doit = fdf_boolean('opt.optimize_ci', .true.)
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! write(6,*) 'optimize_ci', doit
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write(6,*) 'optimize_ci', doit
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! doit = fdf_boolean('optimize_jastrow', .true.)
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doit = fdf_boolean('opt.optimize_jastrow', .true.)
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! write(6,*) 'optimize_jastrow:', doit
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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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! endif
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doit = fdf_boolean('opt.optimize_orbitals', .true.)
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write(6,*) 'optimize_orbitals:', doit
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@ -118,36 +117,51 @@ PROGRAM iochamp
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write(6,*) 'Examples: maximum_iter =', max_iter
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write(6,*) 'Examples: maximum_iter =', max_iter
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if (fdf_defined('molecule')) then
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check = fdf_defined('molecule')
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write(6,*) "molecule block has been defined :: molecule's geometry in angstrom units"
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write(6,*) 'molecule block has been defined', check
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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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if (fdf_block('Other-Block', bfdf)) then
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write(6,*) "inside molecule block"
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fname = fdf_string('molecule.xyz', 'h2o.xyz')
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write(6,*) 'Name of xyz file:', fname
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write(6,*) 'Coordinates:'
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na = fdf_bintegers(pline, 1)
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write(6,*) 'Number of atoms =', na
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molecule_name = fdf_bnames(pline, 1)
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write(6,*) 'Name of the molecule =', molecule_name
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ia = 1
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ia = 1
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do while((fdf_bline(bfdf, pline)) .and. (ia .le. na))
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do while(fdf_bline(bfdf, pline))
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symbol(ia) = fdf_bnames(pline, 1)
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symbol(ia) = fdf_bnames(pline, 1)
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do i= 1, 3
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do i= 1, 3
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xa(i,ia) = fdf_breals(pline, i)
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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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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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endif
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write(6,*) 'Coordinates:'
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write(6,*) 'Coordinates:'
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do ia= 1, na
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do ia = 1, na
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write(6,'(3F10.6,I5)') (xa(i,ia),i=1,3), symbol(ia)
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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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enddo
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! Molecule coordinate block ends here
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if (fdf_block('Other-Block', bfdf)) then
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if (fdf_block('Other-Block', bfdf)) then
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@ -1,39 +1,5 @@
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title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
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title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
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%block general
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pool_directory pool
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pseudopotential BFD
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basis BFD-T-normf0
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%endblock
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%block sample
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max_iteration 3
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Energy_Cutoff 500.0 eV
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float_value 3.14e10
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filename 'sample read input.txt'
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phonon-energy 344 cm**-1
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%endblock
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molecule caffeine.xyz
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%include pool/BFD-T.bfinfo
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# Comments start with a '#' Can be included anywhere
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#%include TZ_1M_500.det
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#%include jastrow_good_b3lyp.0
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%block optimization_flags
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optimize_wavefunction true
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optimize_ci T
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optimize_jastrow yes
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optimize_orbitals 0
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%endblock
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nextorb 280
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nextorb 280
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nblk_max 200
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nblk_max 200
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nopt_iter 2
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nopt_iter 2
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@ -44,4 +10,61 @@ sr_adiag 0.05
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energy_tol 0.0
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energy_tol 0.0
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opt.optimize_wavefunction no
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opt.optimize_ci No
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opt.optimize_jastrow yes
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opt.optimize_orbitals False
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# The sub blocks currently does not parse.
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%block general
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pool_directory pool
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pseudopotential BFD
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basis BFD-T-normf0
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%endblock
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%block mixed
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max_iteration 3
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Energy_Cutoff 500.0 eV
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float_value 3.14e10
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filename 'sample read input.txt'
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phonon-energy 344 cm**-1
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%endblock
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# Read molecule's geometry directly from the xyz file
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# molecule caffeine.xyz
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# An alternative way to provide coordinates
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%block Coordinates
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C 0.00000 1.40272 0.00000
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H 0.00000 2.49029 0.00000
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C -1.21479 0.70136 0.00000
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H -2.15666 1.24515 0.00000
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C -1.21479 -0.70136 0.00000
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H -2.15666 -1.24515 0.00000
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C 0.00000 -1.40272 0.00000
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H 0.00000 -2.49029 0.00000
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C 1.21479 -0.70136 0.00000
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H 2.15666 -1.24515 0.00000
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C 1.21479 0.70136 0.00000
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H 2.15666 1.24515 0.00000
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%endblock
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# %include pool/BFD-T.bfinfo
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### To be implemented (large file reading support, possibly hdf5 files)
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#%include TZ_1M_500.det
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#%include jastrow_good_b3lyp.0
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