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Introduced JSON
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@ -1,3 +1,4 @@
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ao_one_e_ints
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ao_two_e_ints
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scf_utils
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json
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@ -80,9 +80,15 @@ subroutine run
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mo_label = 'Orthonormalized'
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write(json_unit,*) '"scf" : ['
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call Roothaan_Hall_SCF
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call ezfio_set_hartree_fock_energy(SCF_energy)
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write(json_unit,*) ']'
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call json_close
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end
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5
src/json/EZFIO.cfg
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5
src/json/EZFIO.cfg
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@ -0,0 +1,5 @@
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[empty]
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type: logical
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doc: Needed to create the json directory
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interface: ezfio
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1
src/json/NEED
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1
src/json/NEED
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@ -0,0 +1 @@
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ezfio_files
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5
src/json/README.rst
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5
src/json/README.rst
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====
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json
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====
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JSON files to simplify getting output information from QP.
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39
src/json/json.irp.f
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39
src/json/json.irp.f
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@ -0,0 +1,39 @@
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BEGIN_PROVIDER [ character*(128), json_filename ]
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implicit none
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BEGIN_DOC
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! Fortran unit of the JSON file
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END_DOC
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integer, external :: getUnitAndOpen
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integer :: counter
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character*(128) :: prefix
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logical :: exists
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prefix = trim(ezfio_filename)//'/json/'
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exists = .True.
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counter = 0
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do while (exists)
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counter += 1
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write(json_filename, '(A,I5.5,A)') trim(prefix), counter, '.json'
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INQUIRE(FILE=trim(json_filename), EXIST=exists)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, json_unit]
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implicit none
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BEGIN_DOC
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! Unit file for JSON output
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END_DOC
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integer, external :: getUnitAndOpen
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call ezfio_set_json_empty(.False.)
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json_unit = getUnitAndOpen(json_filename, 'w')
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write(json_unit, '(A)') '{'
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END_PROVIDER
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subroutine json_close
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write(json_unit, '(A)') '}'
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close(json_unit)
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FREE json_unit
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end
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26
src/json/json_formats.irp.f
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26
src/json/json_formats.irp.f
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@ -0,0 +1,26 @@
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BEGIN_PROVIDER [ character*(64), json_int_fmt ]
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&BEGIN_PROVIDER [ character*(64), json_int_fmtx ]
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&BEGIN_PROVIDER [ character*(64), json_real_fmt ]
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&BEGIN_PROVIDER [ character*(64), json_real_fmtx ]
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&BEGIN_PROVIDER [ character*(64), json_str_fmt ]
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&BEGIN_PROVIDER [ character*(64), json_str_fmtx ]
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&BEGIN_PROVIDER [ character*(64), json_true_fmt ]
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&BEGIN_PROVIDER [ character*(64), json_true_fmtx ]
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&BEGIN_PROVIDER [ character*(64), json_false_fmt ]
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&BEGIN_PROVIDER [ character*(64), json_false_fmtx ]
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implicit none
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BEGIN_DOC
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! Formats for JSON output.
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! x: used to mark the last write (no comma)
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END_DOC
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json_int_fmt = '('' "'',A,''": '',I10,'','')'
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json_int_fmtx = '('' "'',A,''": '',I10)'
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json_real_fmt = '('' "'',A,''": '',E22.15,'','')'
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json_real_fmtx = '('' "'',A,''": '',E22.15)'
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json_str_fmt = '('' "'',A,''": "'',A,''",'')'
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json_str_fmtx = '('' "'',A,''": "'',A,''"'')'
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json_true_fmt = '('' "'',A,''": true,'')'
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json_true_fmtx = '('' "'',A,''": true'')'
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json_false_fmt = '('' "'',A,''": false,'')'
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json_false_fmtx = '('' "'',A,''": false'')'
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END_PROVIDER
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@ -12,6 +12,7 @@ END_DOC
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integer :: iteration_SCF,dim_DIIS,index_dim_DIIS
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logical :: converged
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integer :: i,j
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logical, external :: qp_stop
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double precision, allocatable :: mo_coef_save(:,:)
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@ -50,10 +51,8 @@ END_DOC
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!
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PROVIDE FPS_SPF_matrix_AO Fock_matrix_AO
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do while ( &
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( (max_error_DIIS > threshold_DIIS_nonzero) .or. &
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(dabs(Delta_energy_SCF) > thresh_SCF) &
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) .and. (iteration_SCF < n_it_SCF_max) )
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converged = .False.
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do while ( .not.converged .and. (iteration_SCF < n_it_SCF_max) )
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! Increment cycle number
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@ -144,17 +143,45 @@ END_DOC
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SOFT_TOUCH level_shift
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energy_SCF_previous = energy_SCF
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converged = ( (max_error_DIIS <= threshold_DIIS_nonzero) .and. &
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(dabs(Delta_energy_SCF) <= thresh_SCF) )
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! Print results at the end of each iteration
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write(6,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') &
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iteration_SCF, energy_SCF, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS
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! Write data in JSON file
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if (iteration_SCF == 1) then
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write(json_unit, *) '{'
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else
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write(json_unit, *) '}, {'
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endif
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write(json_unit, json_int_fmt) 'iteration', iteration_SCF
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write(json_unit, json_real_fmt) 'energy', energy_SCF
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write(json_unit, json_real_fmt) 'delta_energy_SCF', Delta_energy_SCF
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write(json_unit, json_real_fmt) 'max_error_DIIS', max_error_DIIS
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write(json_unit, json_real_fmt) 'level_shift', level_shift
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write(json_unit, json_int_fmt) 'dim_DIIS', dim_DIIS
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if (Delta_energy_SCF < 0.d0) then
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call save_mos
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write(json_unit, json_true_fmt) 'saved'
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else
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write(json_unit, json_false_fmt) 'saved'
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endif
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if (converged) then
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write(json_unit, json_true_fmtx) 'converged'
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else
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write(json_unit, json_false_fmtx) 'converged'
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endif
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if (qp_stop()) exit
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enddo
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write(json_unit, *) '}'
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if (iteration_SCF < n_it_SCF_max) then
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mo_label = 'Canonical'
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@ -166,6 +193,10 @@ END_DOC
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write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
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'====','================','================','================','================'
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write(6,*)
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if (converged) then
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write(6,*) 'SCF converged'
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endif
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if(.not.frozen_orb_scf)then
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call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1), &
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@ -1,12 +1,12 @@
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subroutine write_array_two_rdm(n_orb,nstates,array_tmp,name_file)
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implicit none
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integer, intent(in) :: n_orb,nstates
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character*(128), intent(in) :: name_file
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character*(128), intent(in) :: name_file
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double precision, intent(in) :: array_tmp(n_orb,n_orb,n_orb,n_orb,nstates)
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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PROVIDE ezfio_filename
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PROVIDE ezfio_filename
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output=trim(ezfio_filename)//'/work/'//trim(name_file)
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i_unit_output = getUnitAndOpen(output,'W')
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write(i_unit_output)array_tmp
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@ -18,9 +18,9 @@ subroutine read_array_two_rdm(n_orb,nstates,array_tmp,name_file)
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character*(128) :: output
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integer :: i_unit_output,getUnitAndOpen
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integer, intent(in) :: n_orb,nstates
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character*(128), intent(in) :: name_file
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character*(128), intent(in) :: name_file
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double precision, intent(out) :: array_tmp(n_orb,n_orb,n_orb,n_orb,N_states)
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PROVIDE ezfio_filename
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PROVIDE ezfio_filename
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output=trim(ezfio_filename)//'/work/'//trim(name_file)
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i_unit_output = getUnitAndOpen(output,'R')
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read(i_unit_output)array_tmp
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