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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USE parse
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use io_fdf
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! Note the following two modules are being used to store and process the parsed data
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use keywords
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use periodic_table
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!
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2021-02-09 22:33:39 +01:00
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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, fmt
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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 :: max_iteration, max_iter, linecount, argument(5)
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real(dp) :: float_value
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character(len=20) :: real_format = '(A, T20, F14.8)'
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character(len=20) :: int_format = '(A, T20, I8)'
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2021-02-23 22:44:22 +01:00
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! for determinants sections
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integer :: nelectrons, nexcitation, iostat
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integer, allocatable :: det_alpha(:), det_beta(:)
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real(selected_real_kind(6,15)), allocatable :: det_coeff(:)
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character(len=20) :: temp1, temp2, temp3, temp4, temp5
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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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! strings/characters
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title = fdf_string('title', 'Default title')
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write(6,'(A)') 'Title of the calculation :: ', title
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2021-03-03 12:00:32 +01:00
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! Get the directory where the pooled data is kept
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path_pool = fdf_string('pool', './')
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write(6,'(A)') 'pool directory location :: ', path_pool
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2021-03-03 12:00:32 +01:00
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! Get all the filenames from which the data is to be read
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file_pseudo = fdf_load_filename('pseudopot', 'default.psp')
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write(6,'(A)') 'filename pseuodpotential :: ', file_pseudo
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file_basis = fdf_load_filename('basis', 'default.bas')
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write(6,'(A)') 'filename basis :: ', file_basis
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file_determinants = fdf_load_filename('determinants', 'default.det')
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write(6,'(A)') 'filename determinants :: ', file_determinants
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file_orbitals = fdf_load_filename('orbitals', 'default.orb')
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write(6,'(A)') 'filename orbitals :: ', file_orbitals
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file_jastrow = fdf_load_filename('jastrow', 'default.jas')
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write(6,'(A)') 'filename jastrow :: ', file_jastrow
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file_jastrow_deriv = fdf_load_filename('jastrow_deriv', 'default.jasder')
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write(6,'(A)') 'filename jastrow derivatives :: ', file_jastrow_deriv
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2021-02-25 14:57:29 +01:00
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! &optwf ioptwf 1 ioptci 1 ioptjas 1 ioptorb 1
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optimize_wavefunction = fdf_boolean("optimize_wavefunction", .false.)
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write(6,*) ' optimize_wavefunction = ', optimize_wavefunction
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optimize_ci = fdf_boolean('optimize_ci', .false.)
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write(6,*) ' optimize_ci = ', optimize_ci
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optimize_jastrow = fdf_boolean('optimize_jastrow', .false.)
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write(6,*) ' optimize_jastrow = ', optimize_jastrow
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optimize_orbitals = fdf_boolean('optimize_orbitals', .false.)
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write(6,*) ' optimize_orbitals = ', optimize_orbitals
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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!Integer numbers (keyword, default_value). The variable is assigned default_value when keyword is not present
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! &optwf ncore 0 nextorb 280 no_active 0
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! &optwf nblk_max 200 nopt_iter 2
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ncore = fdf_integer('ncore', 0)
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write(6,fmt=int_format) 'NCore =', ncore
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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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no_active = fdf_integer('no_active', 0)
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write(6,fmt=int_format) 'no_active =', no_active
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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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! &optwf sr_tau 0.025 sr_eps 0.001 sr_adiag 0.01
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! &optwf isample_cmat 0 energy_tol 0.0
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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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! &optwf method sr_n multiple_adiag 0
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opt_method = fdf_get('opt_method', "sr_n")
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write(6,*) 'Optimization method ', opt_method
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multiple_adiag = fdf_get('multiple_adiag', .false.)
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write(6,*) 'multiple_adiag:', multiple_adiag
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2021-02-18 21:38:16 +01:00
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2021-02-25 14:57:29 +01:00
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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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2021-02-25 14:57:29 +01:00
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! ianalyt_lap 1 isc 2 nspin1 1 nspin2 1 ifock 0
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analytic_laplacian = fdf_get('ianalyt_lap', 1)
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write(6,*) 'analytic laplacian from global.fdf pointer explained ', ianalyt_lap
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nspin1 = fdf_get('nspin1', 1)
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write(6,*) 'nspin1 from global.fdf ', nspin1
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nspin2 = fdf_get('nspin2', 1)
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write(6,*) 'nspin2 from global.fdf ', nspin2
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ifock = fdf_get('ifock', 1)
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write(6,*) 'ifock from global.fdf ', ifock
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2021-02-25 14:57:29 +01:00
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! mixed types in one line (for example, reading a number with units)
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tau = fdf_get('tau', 0.05)
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write(6,fmt=real_format) 'DMC tau = ', tau
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etrial = fdf_physical('etrial', -20.d0, 'eV')
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write(6,fmt=real_format) 'Energy CutOff in eV :: ', energy_trial
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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2021-02-18 21:38:16 +01:00
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2021-02-11 21:59:19 +01:00
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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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2021-02-18 11:27:37 +01:00
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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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2021-02-18 21:38:16 +01:00
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! write(*,*) "linecount", fdf_block_linecount("molecule")
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2021-02-18 11:27:37 +01:00
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do while((fdf_bline(bfdf, pline)))
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if (pline%ntokens == 1) then
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natoms = fdf_bintegers(pline, 1)
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write(*,*) "Number of atoms = ", natoms
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endif
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if (.not. allocated(cent)) allocate(cent(3,natoms))
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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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cent(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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2021-02-25 15:12:35 +01:00
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do ia= 1, natoms
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write(6,'(A4,3F10.6)') symbol(ia), (cent(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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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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2021-02-10 00:29:00 +01:00
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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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2021-02-25 14:57:29 +01:00
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if (fdf_block('Coordinates', bfdf)) then
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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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endif
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2021-02-10 00:29:00 +01:00
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write(6,*) '------------------------------------------------------'
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2021-02-18 11:01:41 +01:00
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if (fdf_block('inline_xyz', bfdf)) then
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2021-02-11 21:59:19 +01:00
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! Forward reading
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2021-02-18 21:38:16 +01:00
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write(6,*) 'Reading an inline_xyz block '
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ia = 1
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2021-02-18 23:21:04 +01:00
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do while((fdf_bline(bfdf, pline)))
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2021-02-11 21:59:19 +01:00
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2021-02-18 23:21:04 +01:00
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if (pline%ntokens == 1) then
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number_of_atoms = fdf_bintegers(pline, 1)
|
2021-02-18 21:38:16 +01:00
|
|
|
write(*,*) "Number of atoms", number_of_atoms
|
2021-02-11 21:59:19 +01:00
|
|
|
endif
|
2021-02-18 11:01:41 +01:00
|
|
|
na = number_of_atoms
|
|
|
|
|
2021-02-11 21:59:19 +01:00
|
|
|
if (pline%ntokens == 4) then
|
|
|
|
symbol(ia) = fdf_bnames(pline, 1)
|
2021-02-18 11:27:37 +01:00
|
|
|
do i= 1, 3
|
2021-02-18 22:38:59 +01:00
|
|
|
xa(i,ia) = fdf_bvalues(pline, i)
|
2021-02-11 21:59:19 +01:00
|
|
|
enddo
|
|
|
|
ia = ia + 1
|
|
|
|
endif
|
2021-02-09 22:33:39 +01:00
|
|
|
enddo
|
|
|
|
|
2021-02-18 11:01:41 +01:00
|
|
|
write(6,*) 'Inline XYZ Coordinates block:'
|
2021-02-09 22:33:39 +01:00
|
|
|
do ia= 1, na
|
|
|
|
write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
|
|
|
|
enddo
|
2021-02-18 11:01:41 +01:00
|
|
|
endif
|
2021-02-09 22:33:39 +01:00
|
|
|
|
2021-02-19 00:33:15 +01:00
|
|
|
write(6,'(A)')
|
|
|
|
|
|
|
|
write(6,*) '------------------------------------------------------'
|
|
|
|
|
|
|
|
|
2021-02-09 22:33:39 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! if (fdf_block('inline_xyz2', bfdf)) then
|
|
|
|
! ! Forward reading
|
|
|
|
! write(6,*) 'Reading an inline_xyz2 block '
|
|
|
|
! ia = 1
|
2021-02-18 22:38:59 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! do while(fdf_bline(bfdf, pline))
|
2021-02-18 22:38:59 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! if (pline%ntokens == 1) then
|
|
|
|
! number_of_atoms = fdf_bintegers(pline, 1)
|
|
|
|
! write(*,*) "Number of atoms", number_of_atoms
|
|
|
|
! endif
|
|
|
|
! na = number_of_atoms
|
2021-02-18 23:21:04 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! if (pline%ntokens == 4) then
|
|
|
|
! symbol(ia) = fdf_bnames(pline, 1)
|
|
|
|
! do i= 1, 3
|
|
|
|
! xa(i,ia) = fdf_bvalues(pline, i)
|
|
|
|
! enddo
|
|
|
|
! ia = ia + 1
|
|
|
|
! endif
|
|
|
|
! enddo
|
2021-02-18 22:38:59 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! write(6,*) 'Inline XYZ2 Coordinates block:'
|
|
|
|
! do ia= 1, na
|
|
|
|
! write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
|
|
|
|
! enddo
|
|
|
|
! endif
|
2021-02-18 22:38:59 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! write(6,'(A)')
|
2021-02-19 02:05:50 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! write(6,*) '------------------------------------------------------'
|
2021-02-18 22:38:59 +01:00
|
|
|
|
2021-02-19 02:05:50 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! if (fdf_block('molecule2', bfdf)) then
|
|
|
|
! ! External file reading
|
|
|
|
! write(6,*) 'beginning of external file coordinates block '
|
|
|
|
! ia = 1
|
|
|
|
! ! write(*,*) "linecount", fdf_block_linecount("molecule")
|
2021-02-23 22:44:22 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! do while((fdf_bline(bfdf, pline)))
|
2021-02-23 22:44:22 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! if (pline%ntokens == 1) then
|
|
|
|
! number_of_atoms = fdf_bintegers(pline, 1)
|
|
|
|
! write(*,*) "number of atoms", number_of_atoms
|
|
|
|
! endif
|
|
|
|
! na = number_of_atoms
|
2021-02-23 22:44:22 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! if (pline%ntokens == 4) then
|
|
|
|
! symbol(ia) = fdf_bnames(pline, 1)
|
|
|
|
! do i= 1, 3
|
|
|
|
! xa(i,ia) = fdf_bvalues(pline, i)
|
|
|
|
! enddo
|
|
|
|
! ia = ia + 1
|
|
|
|
! endif
|
|
|
|
! enddo
|
|
|
|
! endif
|
|
|
|
! write(6,*) 'Coordinates from Molecule2 block: External file'
|
|
|
|
! do ia= 1, na
|
|
|
|
! write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
|
|
|
|
! enddo
|
2021-02-23 22:44:22 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! write(6,'(A)')
|
2021-02-23 22:44:22 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! write(6,*) '------------------------------------------------------'
|
2021-02-23 22:44:22 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
2021-02-09 22:33:39 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! if ( fdf_block('ListBlock',bfdf) ) then
|
|
|
|
! i = 0
|
|
|
|
! do while ( fdf_bline(bfdf,pline) )
|
|
|
|
! i = i + 1
|
|
|
|
! na = fdf_bnlists(pline)
|
|
|
|
! write(*,'(2(a,i0),a)') 'Listblock line: ',i,' has ',na,' lists'
|
|
|
|
! do ia = 1 , na
|
|
|
|
! j = -1
|
2021-02-09 22:33:39 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! call fdf_bilists(pline,ia,j,isa)
|
|
|
|
! write(*,'(tr5,2(a,i0),a)') 'list ',ia,' has ',j,' entries'
|
|
|
|
! call fdf_bilists(pline,ia,j,isa)
|
|
|
|
! write(*,'(tr5,a,1000(tr1,i0))') 'list: ',isa(1:j)
|
2021-02-19 02:05:50 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! end do
|
|
|
|
! end do
|
|
|
|
! end if
|
2021-02-09 22:33:39 +01:00
|
|
|
|
2021-02-19 02:05:50 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! if ( fdf_islreal('list_floats') .and. fdf_islist('list_floats') &
|
|
|
|
! .and. (.not. fdf_islinteger('list_floats')) ) then
|
|
|
|
! na = -1
|
|
|
|
! call fdf_list('list_floats',na,listr)
|
|
|
|
! write(*,'(tr1,a,i0,a)') 'list_floats has ',na,' entries'
|
|
|
|
! if ( na < 2 ) stop 1
|
|
|
|
! call fdf_list('list_floats',na,listr)
|
|
|
|
! write(*,'(tr5,a,1000(tr1,f12.8))') 'list_floats: ',listr(1:na)
|
|
|
|
! else
|
|
|
|
! write(*,*)'list_floats was not recognized'
|
|
|
|
! stop 1
|
|
|
|
! end if
|
2021-02-09 22:33:39 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! write(6,'(A)')
|
2021-02-23 22:44:22 +01:00
|
|
|
|
2021-02-25 14:57:29 +01:00
|
|
|
! write(6,*) '------------------------------------------------------'
|
2021-02-23 22:44:22 +01:00
|
|
|
|
|
|
|
write(6,'(A)') " Determinants Block"
|
|
|
|
|
|
|
|
write(6,*) '------------------------------------------------------'
|
|
|
|
|
|
|
|
|
|
|
|
if (fdf_block('determinants', bfdf)) then
|
|
|
|
! External file reading
|
2021-02-25 14:57:29 +01:00
|
|
|
write(6,*) 'Beginning of external file determinant block '
|
2021-02-23 22:44:22 +01:00
|
|
|
ia = 1
|
|
|
|
|
|
|
|
! call io_status()
|
|
|
|
! call fdf_printfdf()
|
2021-03-03 12:00:32 +01:00
|
|
|
print*, "printing label ", bfdf%label , trim(bfdf%mark%pline%line)
|
2021-02-23 22:44:22 +01:00
|
|
|
|
|
|
|
|
|
|
|
print*, "pline obtained", (fdf_bline(bfdf, pline))
|
|
|
|
|
|
|
|
open (unit=11,file='TZ_1M_500.det', iostat=iostat, action='read' )
|
|
|
|
read(11,*) temp1, temp2, nelectrons, temp3, nalpha
|
2021-02-24 09:47:16 +01:00
|
|
|
write(*,'(a,1x,i3,1x,i3)') "write after read1", nelectrons, nalpha
|
|
|
|
read(11,*) temp1, ndeterminants, nexcitation
|
|
|
|
allocate(det_coeff(ndeterminants))
|
|
|
|
write(*,'(a,1x,i3, 1x, i3)') "write after read2", ndeterminants, nexcitation
|
2021-02-23 22:44:22 +01:00
|
|
|
read(11,*) (det_coeff(i), i=1,ndeterminants)
|
2021-02-24 09:47:16 +01:00
|
|
|
write(fmt,*) '(', ndeterminants, '(f11.8,1x))'
|
|
|
|
write(*,fmt) (det_coeff(i), i=1,ndeterminants)
|
|
|
|
! write(*,'(<ndeterminants>(f11.8, 1x))') (det_coeff(i), i=1,ndeterminants) ! for Intel Fortran
|
2021-02-23 22:44:22 +01:00
|
|
|
close(11)
|
|
|
|
|
|
|
|
|
|
|
|
if(fdf_bsearch(pline, "&electrons")) then
|
|
|
|
nelectrons = integers(pline, 1)
|
|
|
|
nalpha = integers(pline, 2)
|
|
|
|
nbeta = nelectrons - nalpha
|
|
|
|
|
|
|
|
write(*,*) "total number of electrons ", nelectrons
|
|
|
|
write(*,*) " number of alpha electrons ", nalpha
|
|
|
|
write(*,*) " number of beta electrons ", nalpha
|
|
|
|
if (.not. allocated(det_alpha)) allocate(det_alpha(nalpha))
|
|
|
|
if (.not. allocated(det_beta)) allocate(det_beta(nbeta))
|
|
|
|
endif
|
|
|
|
|
|
|
|
if(fdf_bsearch(pline, "determinants")) then
|
|
|
|
ndeterminants = fdf_bintegers(pline, 1)
|
|
|
|
nexcitation = fdf_bintegers(pline, 2)
|
|
|
|
write(*,*) "total number of determinants ", ndeterminants
|
|
|
|
write(*,*) " number of excitations ", nexcitation
|
|
|
|
if (.not. allocated(det_coeff)) allocate(det_coeff(ndeterminants))
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
|
|
na = nintegers(pline)
|
|
|
|
write(*,'(2(a,i0),a)') 'number of integers: ', na, ' integers'
|
|
|
|
write(*,'(tr5,a,<nalpha>(tr1,i0))') 'list: ', det_alpha(1:nalpha)
|
|
|
|
|
|
|
|
|
|
|
|
! endif
|
|
|
|
! enddo
|
|
|
|
endif
|
|
|
|
|
|
|
|
write(6,'(A)')
|
|
|
|
|
|
|
|
write(6,*) '------------------------------------------------------'
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
2021-02-09 22:33:39 +01:00
|
|
|
|
|
|
|
call fdf_shutdown()
|
|
|
|
|
|
|
|
!----------------------------------------------------------------------------END
|
|
|
|
END PROGRAM iochamp
|