mirror of https://gitlab.com/QEF/q-e.git
877 lines
29 KiB
Fortran
877 lines
29 KiB
Fortran
!
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!----------------------------------------------------------------!
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! This module handles the reading of fields in xml inputs !
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! !
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! written by Simone Ziraldo (08/2010) !
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!----------------------------------------------------------------!
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MODULE read_xml_fields_module
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!
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!
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USE io_global, ONLY : xmlinputunit
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USE kinds, ONLY : DP
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USE input_parameters
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!
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!
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IMPLICIT NONE
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!
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SAVE
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!
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PRIVATE
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!
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PUBLIC :: read_xml_fields, clean_str
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!
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! ... temporary variable needed to rebuild the old input_dft variable
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CHARACTER (len = 5) :: exchange, exchange_grad_corr, correlation, &
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correlation_grad_corr, xc_specials
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!
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CONTAINS
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!
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!
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!
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!----------------------------------------------------------!
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! This subroutine does a loop over all fields and !
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! sets the parameters that reads in these nodes !
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! note: the current implementation doesn't require !
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! the fields name or the number of fields !
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!----------------------------------------------------------!
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SUBROUTINE read_xml_fields ()
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!
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!
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USE iotk_module, ONLY : iotk_scan_begin, iotk_scan_end, iotk_scan_attr, iotk_attlenx
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USE iotk_unit_interf, ONLY : iotk_rewind
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!
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!
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IMPLICIT NONE
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!
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!
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INTEGER :: ierr, direction1, direction2
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CHARACTER(len = iotk_attlenx) :: attr
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CHARACTER(len = 30) :: name
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CHARACTER(len = 30) :: field
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!
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!
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! ... the scanning must start from the beginning of the root node
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!
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CALL iotk_rewind( xmlinputunit )
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!
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! ... default values for strings
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exchange = 'none'
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exchange_grad_corr = 'none'
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correlation = 'none'
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correlation_grad_corr = 'none'
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xc_specials = 'none'
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!
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! ... fields loop
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!
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DO
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!
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call iotk_scan_begin( xmlinputunit, 'field', attr, direction = direction1, ierr = ierr )
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IF ( ierr /= 0 ) CALL errore ( 'read_xml_fields', 'error scanning begin of field &
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&node', ABS( ierr ) )
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!
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IF ( direction1 == -1 ) THEN
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!
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! ... the scanning changes direction -> no more fields
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call iotk_scan_end( xmlinputunit, 'field' )
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!
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EXIT
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!
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END IF
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!
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call iotk_scan_attr(attr, 'name', field, ierr = ierr )
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IF ( ierr /= 0 ) CALL errore ( 'read_xml_fields', 'error getting the name of field', &
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ABS( ierr ) )
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!
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! ... parameters loop
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!
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DO
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!
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CALL iotk_scan_begin(xmlinputunit, 'parameter', attr, direction = direction2, ierr = ierr )
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IF ( ierr /= 0 ) CALL errore ( 'read_xml_fields', 'error scanning begin of parameter &
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&node inside '//trim(field)//' field', ABS( ierr ) )
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!
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IF ( direction2 == -1 ) THEN
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!
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! ... the scanning changes direction -> no more parameters
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CALL iotk_scan_end( xmlinputunit, 'parameter', ierr = ierr)
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!
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EXIT
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END IF
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!
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CALL iotk_scan_attr( attr, 'name', name, ierr = ierr )
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IF ( ierr /= 0 ) CALL errore ( 'read_xml_fields', 'error scanning the name of a PARAMETER &
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&inside '//trim(field)//' field', ABS( ierr ) )
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!
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!
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! ... association string -> name of variable and reading of its value
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CALL read_parameter( name )
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!
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!
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CALL iotk_scan_end( xmlinputunit, 'parameter', ierr = ierr )
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IF ( ierr /= 0 ) CALL errore ( 'read_xml_fields', 'error scanning end of '//name//' PARAMETER &
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&inside '//trim(field)//' field', ABS( ierr ) )
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!
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END DO
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!
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!
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call iotk_scan_end( xmlinputunit, 'field', ierr = ierr )
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IF (ierr /= 0) CALL errore( 'read_xml_fields', 'error scanning end of '//field//' field', 1)
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!
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END DO
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!
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! ... reconstruction of input_dft variable ( parameter used in the old input format )
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!
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! ... if one of the parameter is setted
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IF ( (trim(exchange) /= 'none') .or. (trim(exchange_grad_corr) /= 'none') &
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.or. (trim(correlation) /= 'none') .or. (trim(correlation_grad_corr) /= 'none') ) THEN
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!
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! ... all the parameter must be setted
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IF ( (trim(exchange) /= 'none') .and. (trim(exchange_grad_corr) /= 'none') &
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.and. (trim(correlation) /= 'none') .and. (trim(correlation_grad_corr) /= 'none') ) THEN
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input_dft = trim(exchange)//'-'//trim(exchange_grad_corr)//'-'&
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//trim(correlation)//'-'//trim(correlation_grad_corr)
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ELSE
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! ... error: at least one parameter is not set
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CALL errore( 'read_xml_fields', 'all the parameters exchange, exchange_grad_corr, &
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&correlation and correlation_grad_corr must be set', 1 )
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!
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ENDIF
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ELSE
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IF (trim(xc_specials) /= 'none') input_dft = trim(xc_specials)
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END IF
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!
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RETURN
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!
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!
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END SUBROUTINE read_xml_fields
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!
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!
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!
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!--------------------------------------------------------------!
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! This routine takes the parameter name as an input and !
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! with it reads the correspondig parameter !
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!--------------------------------------------------------------!
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SUBROUTINE read_parameter ( name )
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!
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USE iotk_module,ONLY : iotk_scan_dat_inside
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!
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IMPLICIT NONE
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!
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!
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CHARACTER ( len = * ), INTENT(IN) :: name
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!
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INTEGER :: ierr
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!
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! ... temporary buffers needed for the reading of strings
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!
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CHARACTER ( len = 256 ) :: tmpstr
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!
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ierr = 0
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!
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! ... list and reading of al the possible parameters
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!
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SELECT CASE (name(1:len_trim(name)))
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!
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!
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CASE ( 'abivol' )
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CALL iotk_scan_dat_inside( xmlinputunit, abivol, ierr = ierr )
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!
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CASE ( 'adapt' )
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CALL iotk_scan_dat_inside( xmlinputunit, adapt, ierr = ierr )
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!
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CASE ( 'ampre' )
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CALL iotk_scan_dat_inside( xmlinputunit, ampre, ierr = ierr )
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!
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CASE ( 'assume_isolated' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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assume_isolated = clean_str(tmpstr)
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!
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CASE ( 'bfgs_ndim' )
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CALL iotk_scan_dat_inside( xmlinputunit, bfgs_ndim, ierr = ierr )
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!
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CASE ( 'calwf' )
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CALL iotk_scan_dat_inside( xmlinputunit, calwf, ierr = ierr )
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!
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CASE ( 'cell_damping' )
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CALL iotk_scan_dat_inside( xmlinputunit, cell_damping, ierr = ierr )
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!
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CASE ( 'cell_dofree' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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cell_dofree = clean_str(tmpstr)
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!
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CASE ( 'cell_dynamics' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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cell_dynamics = clean_str(tmpstr)
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!
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CASE ( 'cell_factor' )
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CALL iotk_scan_dat_inside( xmlinputunit, cell_factor, ierr = ierr )
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!
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CASE ( 'cell_parameters' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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cell_parameters = clean_str(tmpstr)
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!
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CASE ( 'cell_temperature' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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cell_temperature = clean_str(tmpstr)
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!
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CASE ( 'cell_velocities' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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cell_velocities = clean_str(tmpstr)
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!
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! CASE ( 'CI_scheme' )
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! CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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! CI_scheme = clean_str(tmpstr)
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!
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CASE ( 'comp_thr' )
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CALL iotk_scan_dat_inside( xmlinputunit, comp_thr, ierr = ierr )
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!
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CASE ( 'constrained_magnetization' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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constrained_magnetization = clean_str(tmpstr)
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!
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CASE ( 'conv_thr' )
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CALL iotk_scan_dat_inside( xmlinputunit, conv_thr, ierr = ierr )
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!
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CASE ( 'correlation' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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correlation = clean_str(tmpstr)
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!
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CASE ( 'correlation_grad_corr' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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correlation_grad_corr = clean_str(tmpstr)
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!
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! CASE ( 'damp' )
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! CALL iotk_scan_dat_inside( xmlinputunit, damp, ierr = ierr )
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! !
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CASE ( 'degauss' )
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CALL iotk_scan_dat_inside( xmlinputunit, degauss, ierr = ierr )
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!
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CASE ( 'delta_t' )
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CALL iotk_scan_dat_inside( xmlinputunit, delta_t, ierr = ierr )
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!
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CASE ( 'diago_cg_maxiter' )
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CALL iotk_scan_dat_inside( xmlinputunit, diago_cg_maxiter, ierr = ierr )
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!
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CASE ( 'diago_david_ndim' )
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CALL iotk_scan_dat_inside( xmlinputunit, diago_david_ndim, ierr = ierr )
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!
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CASE ( 'diago_full_acc' )
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CALL iotk_scan_dat_inside( xmlinputunit, diago_full_acc, ierr = ierr )
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!
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CASE ( 'diago_thr_init' )
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CALL iotk_scan_dat_inside( xmlinputunit, diago_thr_init, ierr = ierr )
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!
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CASE ( 'diagonalization' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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diagonalization = clean_str(tmpstr)
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!
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CASE ( 'dipfield' )
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CALL iotk_scan_dat_inside( xmlinputunit, dipfield, ierr = ierr )
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!
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CASE ( 'disk_io' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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disk_io = clean_str(tmpstr)
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!
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! CASE ( 'ds' )
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! CALL iotk_scan_dat_inside( xmlinputunit, ds, ierr = ierr )
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!
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CASE ( 'dthr' )
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CALL iotk_scan_dat_inside( xmlinputunit, dthr, ierr = ierr )
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!
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CASE ( 'dt' )
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CALL iotk_scan_dat_inside( xmlinputunit, dt, ierr = ierr )
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!
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CASE ( 'ecfixed' )
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CALL iotk_scan_dat_inside( xmlinputunit, ecfixed, ierr = ierr )
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!
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CASE ( 'ecutrho' )
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CALL iotk_scan_dat_inside( xmlinputunit, ecutrho, ierr = ierr )
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!
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CASE ( 'ecutwfc' )
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CALL iotk_scan_dat_inside( xmlinputunit, ecutwfc, ierr = ierr )
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!
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CASE ( 'edir' )
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CALL iotk_scan_dat_inside( xmlinputunit, edir, ierr = ierr )
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!
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CASE ( 'efield' )
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CALL iotk_scan_dat_inside( xmlinputunit, efield, ierr = ierr )
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!
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CASE ( 'efield_cart' )
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CALL iotk_scan_dat_inside( xmlinputunit, efield_cart, ierr = ierr )
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!
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CASE ( 'efx0' )
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CALL iotk_scan_dat_inside( xmlinputunit, efx0, ierr = ierr )
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!
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CASE ( 'efx1' )
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CALL iotk_scan_dat_inside( xmlinputunit, efx1, ierr = ierr )
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!
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CASE ( 'efy0' )
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CALL iotk_scan_dat_inside( xmlinputunit, efy0, ierr = ierr )
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!
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CASE ( 'efy1' )
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CALL iotk_scan_dat_inside( xmlinputunit, efy1, ierr = ierr )
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!
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CASE ( 'efz0' )
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CALL iotk_scan_dat_inside( xmlinputunit, efz0, ierr = ierr )
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!
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CASE ( 'efz1' )
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CALL iotk_scan_dat_inside( xmlinputunit, efz1, ierr = ierr )
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!
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CASE ( 'electron_damping' )
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CALL iotk_scan_dat_inside( xmlinputunit, electron_damping, ierr = ierr )
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!
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CASE ( 'electron_dynamics' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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electron_dynamics = clean_str(tmpstr)
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!
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CASE ( 'electron_temperature' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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electron_temperature = clean_str(tmpstr)
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!
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CASE ( 'electron_velocities' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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electron_velocities = clean_str(tmpstr)
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!
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CASE ( 'eamp' )
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CALL iotk_scan_dat_inside( xmlinputunit, eamp, ierr = ierr )
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!
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CASE ( 'ecutcoarse' )
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CALL iotk_scan_dat_inside( xmlinputunit, ecutcoarse, ierr = ierr )
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!
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CASE ( 'ekin_conv_thr' )
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CALL iotk_scan_dat_inside( xmlinputunit, ekin_conv_thr, ierr = ierr )
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!
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CASE ( 'ekincw' )
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CALL iotk_scan_dat_inside( xmlinputunit, ekincw, ierr = ierr )
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!
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CASE ( 'electron_maxstep' )
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CALL iotk_scan_dat_inside( xmlinputunit, electron_maxstep, ierr = ierr )
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!
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CASE ( 'emass' )
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CALL iotk_scan_dat_inside( xmlinputunit, emass, ierr = ierr )
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!
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CASE ( 'emass_cutoff' )
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CALL iotk_scan_dat_inside( xmlinputunit, emass_cutoff, ierr = ierr )
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!
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CASE ( 'emaxpos' )
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CALL iotk_scan_dat_inside( xmlinputunit, emaxpos, ierr = ierr )
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!
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CASE ( 'eopreg' )
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CALL iotk_scan_dat_inside( xmlinputunit, eopreg, ierr = ierr )
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!
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CASE ( 'epol' )
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CALL iotk_scan_dat_inside( xmlinputunit, epol, ierr = ierr )
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!
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CASE ( 'etot_conv_thr' )
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CALL iotk_scan_dat_inside( xmlinputunit, etot_conv_thr, ierr = ierr )
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!
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CASE ( 'exchange' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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exchange = clean_str(tmpstr)
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!
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CASE ( 'exchange_grad_corr' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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exchange_grad_corr = clean_str(tmpstr)
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!
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! CASE ( 'first_last_opt' )
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! CALL iotk_scan_dat_inside( xmlinputunit, first_last_opt, ierr = ierr )
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!
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CASE ( 'fixed_magnetization' )
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CALL iotk_scan_dat_inside( xmlinputunit, fixed_magnetization, ierr = ierr )
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!
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CASE ( 'fnosee' )
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CALL iotk_scan_dat_inside( xmlinputunit, fnosee, ierr = ierr )
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!
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CASE ( 'fnoseh' )
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CALL iotk_scan_dat_inside( xmlinputunit, fnoseh, ierr = ierr )
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!
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CASE ( 'fnosep' )
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CALL iotk_scan_dat_inside( xmlinputunit, fnosep, ierr = ierr )
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!
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CASE ( 'forc_conv_thr' )
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CALL iotk_scan_dat_inside( xmlinputunit, forc_conv_thr, ierr = ierr )
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!
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CASE ( 'force_symmorphic' )
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CALL iotk_scan_dat_inside( xmlinputunit, force_symmorphic, ierr = ierr )
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!
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CASE ( 'gdir' )
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CALL iotk_scan_dat_inside( xmlinputunit, gdir, ierr = ierr )
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!
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CASE ( 'grease' )
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CALL iotk_scan_dat_inside( xmlinputunit, grease, ierr = ierr )
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!
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CASE ( 'greash' )
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CALL iotk_scan_dat_inside( xmlinputunit, greash, ierr = ierr )
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!
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CASE ( 'greasp' )
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CALL iotk_scan_dat_inside( xmlinputunit, greasp, ierr = ierr )
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!
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! CASE ( 'k_max' )
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! CALL iotk_scan_dat_inside( xmlinputunit, k_max, ierr = ierr )
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!
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! CASE ( 'k_min' )
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! CALL iotk_scan_dat_inside( xmlinputunit, k_min, ierr = ierr )
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!
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CASE ( 'iprint' )
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CALL iotk_scan_dat_inside( xmlinputunit, iprint, ierr = ierr )
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!
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CASE ( 'ion_damping' )
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CALL iotk_scan_dat_inside( xmlinputunit, ion_damping, ierr = ierr )
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!
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CASE ( 'ion_dynamics' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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ion_dynamics = clean_str(tmpstr)
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!
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CASE ( 'ion_nstepe' )
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CALL iotk_scan_dat_inside( xmlinputunit, ion_nstepe, ierr = ierr )
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!
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CASE ( 'ion_positions' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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ion_positions = clean_str(tmpstr)
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!
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CASE ( 'ion_temperature' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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ion_temperature = clean_str(tmpstr)
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!
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CASE ( 'ion_velocities' )
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CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
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ion_velocities = clean_str(tmpstr)
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!
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CASE ( 'isave' )
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CALL iotk_scan_dat_inside( xmlinputunit, isave, ierr = ierr )
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!
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CASE ( 'la2F' )
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CALL iotk_scan_dat_inside( xmlinputunit, la2F, ierr = ierr )
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!
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CASE ( 'lambda' )
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CALL iotk_scan_dat_inside( xmlinputunit, lambda, ierr = ierr )
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!
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CASE ( 'lambda_cold' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, lambda_cold, ierr = ierr )
|
|
!
|
|
CASE ( 'lberry' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, lberry, ierr = ierr )
|
|
!
|
|
CASE ( 'lda_plus_u' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, lda_plus_u, ierr = ierr )
|
|
!
|
|
CASE ( 'lelfield' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, lelfield, ierr = ierr )
|
|
!
|
|
CASE ( 'lkpoint_dir' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, lkpoint_dir, ierr = ierr )
|
|
!
|
|
CASE ( 'london' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, london, ierr = ierr )
|
|
!
|
|
CASE ( 'london_rcut' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, london_rcut, ierr = ierr )
|
|
!
|
|
CASE ( 'london_s6' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, london_s6, ierr = ierr )
|
|
!
|
|
CASE ( 'lspinorb' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, lspinorb, ierr = ierr )
|
|
!
|
|
CASE ( 'max_seconds' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, max_seconds, ierr = ierr )
|
|
!
|
|
CASE ( 'maxiter' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, maxiter, ierr = ierr )
|
|
!
|
|
CASE ( 'maxwfdt' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, maxwfdt, ierr = ierr )
|
|
!
|
|
CASE ( 'mixing_beta' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, mixing_beta, ierr = ierr )
|
|
!
|
|
CASE ( 'mixing_charge_compensation' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, mixing_charge_compensation, ierr = ierr )
|
|
!
|
|
CASE ( 'mixing_fixed_ns' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, mixing_fixed_ns, ierr = ierr )
|
|
!
|
|
CASE ( 'mixing_mode' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
mixing_mode = clean_str(tmpstr)
|
|
!
|
|
CASE ( 'mixing_ndim' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, mixing_ndim, ierr = ierr )
|
|
!
|
|
CASE ( 'n_charge_compensation' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, n_charge_compensation, ierr = ierr )
|
|
!
|
|
CASE ( 'n_inner' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, n_inner, ierr = ierr )
|
|
!
|
|
CASE ( 'nberrycyc' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nberrycyc, ierr = ierr )
|
|
!
|
|
CASE ( 'nbnd' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nbnd, ierr = ierr )
|
|
!
|
|
CASE ( 'ndega' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, ndega, ierr = ierr )
|
|
!
|
|
CASE ( 'ndr' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, ndr, ierr = ierr )
|
|
!
|
|
CASE ( 'ndw' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, ndw, ierr = ierr )
|
|
!
|
|
CASE ( 'nhpcl' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nhpcl, ierr = ierr )
|
|
!
|
|
CASE ( 'nhptyp' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nhptyp, ierr = ierr )
|
|
!
|
|
CASE ( 'niter_cold_restart' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, niter_cold_restart, ierr = ierr )
|
|
!
|
|
CASE ( 'nit' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nit, ierr = ierr )
|
|
!
|
|
CASE ( 'niter_cg_restart' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, niter_cg_restart, ierr = ierr )
|
|
!
|
|
CASE ( 'nlev' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nlev, ierr = ierr )
|
|
!
|
|
CASE ( 'noinv' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, noinv, ierr = ierr )
|
|
!
|
|
CASE ( 'noncolin' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, noncolin, ierr = ierr )
|
|
!
|
|
CASE ( 'nosym_evc' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nosym_evc, ierr = ierr )
|
|
!
|
|
CASE ( 'nosym' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nosym, ierr = ierr )
|
|
!
|
|
CASE ( 'nppstr' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nppstr, ierr = ierr )
|
|
!
|
|
CASE ( 'nr1' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nr1, ierr = ierr )
|
|
!
|
|
CASE ( 'nr1b' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nr1b, ierr = ierr )
|
|
!
|
|
CASE ( 'nr1s' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nr1s, ierr = ierr )
|
|
!
|
|
CASE ( 'nr2' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nr2, ierr = ierr )
|
|
!
|
|
CASE ( 'nr2b' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nr2b, ierr = ierr )
|
|
!
|
|
CASE ( 'nr2s' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nr2s, ierr = ierr )
|
|
!
|
|
CASE ( 'nr3' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nr3, ierr = ierr )
|
|
!
|
|
CASE ( 'nr3b' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nr3b, ierr = ierr )
|
|
!
|
|
CASE ( 'nr3s' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nr3s, ierr = ierr )
|
|
!
|
|
CASE ( 'nraise' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nraise, ierr = ierr )
|
|
!
|
|
CASE ( 'nsd' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nsd, ierr = ierr )
|
|
!
|
|
CASE ( 'nspin' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nspin, ierr = ierr )
|
|
!
|
|
CASE ( 'nstep' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nstep, ierr = ierr )
|
|
!
|
|
CASE ( 'nsteps' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nsteps, ierr = ierr )
|
|
!
|
|
CASE ( 'nwf' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, nwf, ierr = ierr )
|
|
!
|
|
CASE ( 'occupations' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
occupations = clean_str(tmpstr)
|
|
!
|
|
! CASE ( 'opt_scheme' )
|
|
! CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
! opt_scheme = clean_str(tmpstr)
|
|
!
|
|
CASE ( 'ortho_eps' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, ortho_eps, ierr = ierr )
|
|
!
|
|
CASE ( 'ortho_max' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, ortho_max, ierr = ierr )
|
|
!
|
|
CASE ( 'orthogonalization' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
orthogonalization = clean_str(tmpstr)
|
|
!
|
|
CASE ( 'outdir' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
outdir = clean_str(tmpstr)
|
|
!
|
|
CASE ( 'P_ext' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, P_ext, ierr = ierr )
|
|
!
|
|
CASE ( 'P_fin' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, P_fin, ierr = ierr )
|
|
!
|
|
CASE ( 'P_in' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, P_in, ierr = ierr )
|
|
!
|
|
CASE ( 'passop' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, passop, ierr = ierr )
|
|
!
|
|
! CASE ( 'path_thr' )
|
|
! CALL iotk_scan_dat_inside( xmlinputunit, path_thr, ierr = ierr )
|
|
!
|
|
! CASE ( 'phase_space' )
|
|
! CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
! phase_space = clean_str(tmpstr)
|
|
!
|
|
CASE ( 'pot_extrapolation' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
pot_extrapolation = clean_str(tmpstr)
|
|
!
|
|
CASE ( 'press' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, press, ierr = ierr )
|
|
!
|
|
CASE ( 'press_conv_thr' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, press_conv_thr, ierr = ierr )
|
|
!
|
|
CASE ( 'pseudo_dir' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
pseudo_dir = clean_str(tmpstr)
|
|
!
|
|
CASE ( 'pvar' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, pvar, ierr = ierr )
|
|
!
|
|
CASE ( 'q2sigma' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, q2sigma, ierr = ierr )
|
|
!
|
|
CASE ( 'qcutz' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, qcutz, ierr = ierr )
|
|
!
|
|
CASE ( 'refold_pos' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, refold_pos, ierr = ierr )
|
|
!
|
|
CASE ( 'report' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, report, ierr = ierr )
|
|
!
|
|
CASE ( 'remove_rigid_rot' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, remove_rigid_rot, ierr = ierr )
|
|
!
|
|
CASE ( 'restart_mode' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
restart_mode = clean_str(tmpstr)
|
|
!
|
|
CASE ( 'rho_thr' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, rho_thr, ierr = ierr )
|
|
!
|
|
CASE ( 'saverho' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, saverho, ierr = ierr )
|
|
!
|
|
CASE ( 'smearing' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
smearing = clean_str(tmpstr)
|
|
!
|
|
CASE ( 'startingpot' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
startingpot = clean_str(tmpstr)
|
|
!
|
|
CASE ( 'startingwfc' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
startingwfc = clean_str(tmpstr)
|
|
!
|
|
CASE ( 'Surf_t' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, Surf_t, ierr = ierr )
|
|
!
|
|
CASE ( 'sw_len' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, sw_len, ierr = ierr )
|
|
!
|
|
CASE ( 'tabps' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tabps, ierr = ierr )
|
|
!
|
|
CASE ( 'tcg' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tcg, ierr = ierr )
|
|
!
|
|
CASE ( 'tefield' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tefield, ierr = ierr )
|
|
!
|
|
! CASE ( 'temp_req' )
|
|
! CALL iotk_scan_dat_inside( xmlinputunit, temp_req, ierr = ierr )
|
|
!
|
|
CASE ( 'temph' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, temph, ierr = ierr )
|
|
!
|
|
CASE ( 'tempw' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tempw, ierr = ierr )
|
|
!
|
|
CASE ( 'tolp' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tolp, ierr = ierr )
|
|
!
|
|
CASE ( 'tot_charge' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tot_charge, ierr = ierr )
|
|
!
|
|
CASE ( 'tot_magnetization' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tot_magnetization, ierr = ierr )
|
|
!
|
|
CASE ( 'tolw' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tolw, ierr = ierr )
|
|
!
|
|
CASE ( 'tprnfor' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tprnfor, ierr = ierr )
|
|
!
|
|
CASE ( 'tqr' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tqr, ierr = ierr )
|
|
!
|
|
CASE ( 'trust_radius_ini' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, trust_radius_ini, ierr = ierr )
|
|
!
|
|
CASE ( 'trust_radius_max' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, trust_radius_max, ierr = ierr )
|
|
!
|
|
CASE ( 'trust_radius_min' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, trust_radius_min, ierr = ierr )
|
|
!
|
|
CASE ( 'tstress' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tstress, ierr = ierr )
|
|
!
|
|
CASE ( 'U_projection_type' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
U_projection_type = clean_str(tmpstr)
|
|
!
|
|
! CASE ( 'use_masses' )
|
|
! CALL iotk_scan_dat_inside( xmlinputunit, use_masses, ierr = ierr )
|
|
!
|
|
! CASE ( 'use_freezing' )
|
|
! CALL iotk_scan_dat_inside( xmlinputunit, use_freezing, ierr = ierr )
|
|
!
|
|
CASE ( 'upscale' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, upscale, ierr = ierr )
|
|
!
|
|
CASE ( 'verbosity' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
verbosity = clean_str(tmpstr)
|
|
!
|
|
CASE ( 'w_1' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, w_1, ierr = ierr )
|
|
!
|
|
CASE ( 'w_2' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, w_2, ierr = ierr )
|
|
!
|
|
CASE ( 'wf_collect' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, wf_collect, ierr = ierr )
|
|
!
|
|
CASE ( 'wf_efield' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, wf_efield, ierr = ierr )
|
|
!
|
|
CASE ( 'wf_friction' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, wf_friction, ierr = ierr )
|
|
!
|
|
CASE ( 'wf_q' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, wf_q, ierr = ierr )
|
|
!
|
|
CASE ( 'wf_switch' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, wf_switch, ierr = ierr )
|
|
!
|
|
CASE ( 'wfc_extrapolation' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
wfc_extrapolation = clean_str(tmpstr)
|
|
!
|
|
CASE ( 'wfcdir' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
wfcdir = clean_str(tmpstr)
|
|
!
|
|
CASE ( 'wfdt' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, wfdt, ierr = ierr )
|
|
!
|
|
CASE ( 'wffort' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, wffort, ierr = ierr )
|
|
!
|
|
CASE ( 'wfsd' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, wfsd, ierr = ierr )
|
|
!
|
|
CASE ( 'wmass' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, wmass, ierr = ierr )
|
|
!
|
|
CASE ( 'writev' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, writev, ierr = ierr )
|
|
!
|
|
CASE ( 'xc_specials' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
xc_specials = clean_str(tmpstr)
|
|
! ... up to here
|
|
!
|
|
CASE ( 'xmloutput' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, xmloutput, ierr = ierr )
|
|
!
|
|
case ( 'vdw_table_name' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
vdw_table_name = clean_str(tmpstr)
|
|
!
|
|
case ( 'input_dft' )
|
|
CALL iotk_scan_dat_inside( xmlinputunit, tmpstr, ierr = ierr )
|
|
input_dft = clean_str(tmpstr)
|
|
|
|
CASE default
|
|
!
|
|
CALL errore( 'read_parameter', 'no parameter with name '//trim( name ), 1 )
|
|
!
|
|
!
|
|
END SELECT
|
|
!
|
|
IF (ierr/=0) THEN
|
|
CALL errore( 'read_parameter', 'problem reading parameter '//trim( name ), 1 )
|
|
END IF
|
|
!
|
|
!
|
|
RETURN
|
|
!
|
|
!
|
|
END SUBROUTINE read_parameter
|
|
!
|
|
!
|
|
!---------------------------------------------------------!
|
|
! Function that eliminate the tab characters and adjust !
|
|
! to the left side the string !
|
|
!---------------------------------------------------------!
|
|
FUNCTION clean_str( string )
|
|
!
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
!
|
|
CHARACTER (len = *) :: string
|
|
CHARACTER (len = len( string ) ) :: clean_str
|
|
INTEGER :: i
|
|
!
|
|
do i = 1, len( string )
|
|
!
|
|
if ( ichar( string(i:i) ) == 9 ) then
|
|
clean_str(i:i)=' '
|
|
else
|
|
clean_str(i:i)=string(i:i)
|
|
end if
|
|
!
|
|
end do
|
|
!
|
|
clean_str = adjustl( clean_str )
|
|
!
|
|
!
|
|
END FUNCTION clean_str
|
|
!
|
|
!
|
|
!
|
|
END MODULE read_xml_fields_module
|