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|
!
!---------------------------------------------------------!
! This module handles the reading of fields and cards !
! in case of xml input !
! !
! written by Simone Ziraldo (08/2010) !
!---------------------------------------------------------!
MODULE read_xml_module
!
!
USE input_parameters
!
USE io_global, ONLY : ionode, ionode_id, xmlinputunit => qestdin
USE mp, ONLY : mp_bcast
USE mp_images, ONLY : intra_image_comm
USE iotk_module, ONLY : iotk_attlenx
!
! ...default and checkin of fields
!
USE read_namelists_module, ONLY : control_defaults, system_defaults,&
electrons_defaults, wannier_ac_defaults, ions_defaults, &
cell_defaults, press_ai_defaults, wannier_defaults, control_bcast, &
system_bcast, electrons_bcast, ions_bcast,cell_bcast, &
press_ai_bcast, wannier_bcast, wannier_ac_bcast, control_checkin, &
system_checkin, electrons_checkin, ions_checkin, cell_checkin, &
wannier_checkin, wannier_ac_checkin, fixval
!
!
USE read_xml_fields_module, ONLY : read_xml_fields
USE read_xml_cards_module, ONLY : card_xml_atomic_species, card_xml_atomic_list, &
card_xml_chain, card_xml_cell, card_xml_kpoints, card_xml_occupations, &
card_xml_constraints, card_xml_climbing_images, card_xml_plot_wannier, card_default, card_bcast
!
!
IMPLICIT NONE
!
SAVE
!
PRIVATE
!
PUBLIC :: read_xml
!
CONTAINS
!
!
!--------------------------------------------------------!
! This routine organizes the reading of the xml file !
! depending on the program !
!--------------------------------------------------------!
SUBROUTINE read_xml( prog, attr )
!
!
IMPLICIT NONE
!
!
CHARACTER(len = 2), INTENT(IN) :: prog
CHARACTER(len = *), INTENT(IN) :: attr
INTEGER :: ierr
!
SELECT CASE (prog)
!
CASE ('PW')
!
CALL read_xml_common( attr, 'PW' )
CALL read_xml_pw()
!
CASE ('CP')
!
CALL read_xml_common( attr, 'CP' )
CALL read_xml_cp()
!
CASE default
!
CALL errore('read_xml', "xml input isn't implemented for "//prog//' program', 1)
!
END SELECT
!
!
RETURN
!
END SUBROUTINE read_xml
!
!
!--------------------------------------------------------!
! Common part of the reading: setting default values, !
! reading of cell and atomic_species cards !
!--------------------------------------------------------!
SUBROUTINE read_xml_common( attr, prog )
!
!
USE iotk_module, ONLY : iotk_scan_attr
!
!
IMPLICIT NONE
!
!
CHARACTER (len = *), INTENT(IN) :: attr, prog
!
CHARACTER (len = 256) :: dummy
INTEGER :: ierr
LOGICAL :: found
!
!
! ... default settings for all parameters
!
CALL control_defaults( prog )
CALL system_defaults( prog )
CALL electrons_defaults( prog )
CALL ions_defaults( prog )
CALL cell_defaults( prog )
CALL wannier_defaults( prog )
CALL wannier_ac_defaults( prog )
!
!
! ... reading the attributes of the xml root node
!
IF (ionode) THEN
!
CALL iotk_scan_attr( attr, 'calculation', dummy, found = found, ierr = ierr )
IF ( .not. found ) CALL errore( 'read_xml_cp', 'attribute calculation of root &
&node is compulsory', abs(ierr) )
!
IF ( ierr /= 0 ) CALL errore( 'read_xml_cp', 'error reading calculation &
&attribute of root node', 1 )
calculation = trim( dummy )
!
CALL iotk_scan_attr( attr, 'prefix', dummy, found = found, ierr = ierr )
IF ( ierr /= 0 ) CALL errore( 'read_xml_cp', 'error reading prefix attribute &
&of root node', abs(ierr) )
IF ( found ) prefix = trim( dummy )
!
CALL iotk_scan_attr( attr, 'title', dummy, found = found, ierr = ierr )
IF ( ierr /= 0 ) CALL errore( 'read_xml_cp', 'error reading title attribute &
&of root node', 1 )
IF ( found ) title = trim( dummy )
!
END IF
!
! ... bcast the read attributes
!
CALL mp_bcast( calculation, ionode_id, intra_image_comm )
CALL mp_bcast( prefix, ionode_id, intra_image_comm )
CALL mp_bcast( title, ionode_id, intra_image_comm )
!
! ... fixing some default values using the calculation variable
!
CALL fixval( prog )
!
! ... why this is compulsory? ( read autopilot.f90 )
CALL card_default( 'INIT_AUTOPILOT' )
!
!
! ... reading CELL card
!
CALL card_default( 'CELL' )
!
IF ( ionode ) THEN
!
CALL card_xml_cell( )
!
END IF
!
CALL card_bcast( 'CELL' )
!
!
! ... reading ATOMIC_SPECIES card
!
CALL card_default( 'ATOMIC_SPECIES' )
!
IF ( ionode ) THEN
!
CALL card_xml_atomic_species( )
!
END IF
!
CALL card_bcast( 'ATOMIC_SPECIES' )
!
RETURN
!
END SUBROUTINE read_xml_common
!
!
!--------------------------------------------------------!
! The remaining part of the reading for PW: fields and !
! other cards !
!--------------------------------------------------------!
SUBROUTINE read_xml_pw( )
!
!
USE iotk_module, ONLY : iotk_scan_begin, iotk_scan_end
USE iotk_unit_interf, ONLY : iotk_rewind
!
!
IMPLICIT NONE
!
!
INTEGER :: ierr
CHARACTER (len = iotk_attlenx) :: attr
CHARACTER (len = 30) :: field, card
LOGICAL :: found_al, found
!
!
! ... reading ATOMIC_LIST or CHAIN cards
!
CALL card_default( 'ATOMIC_LIST' )
CALL card_default( 'CHAIN' )
!
IF ( ionode ) THEN
!
CALL iotk_scan_begin( xmlinputunit, 'atomic_list', found = found_al, ierr = ierr )
IF ( ierr /= 0 ) CALL errore( 'read_xml_pw', 'error scanning begin &
&of atomic_list card', abs(ierr) )
!
IF ( found_al ) THEN
!
CALL iotk_scan_end( xmlinputunit, 'atomic_list', ierr = ierr )
IF ( ierr /= 0 ) CALL errore( 'read_xml_pw', 'error scanning end &
&of atomic_list card', abs( ierr ) )
!
CALL card_xml_atomic_list( )
!
ELSE
! ... due to a iotk problem with gfortran compiler
CALL iotk_rewind( xmlinputunit )
!
CALL iotk_scan_begin( xmlinputunit, 'chain', found = found, ierr = ierr )
IF ( ierr /= 0 ) CALL errore( 'read_xml_pw', 'error scanning begin &
&of chain card', abs( ierr ) )
!
IF ( found ) THEN
CALL iotk_scan_end( xmlinputunit, 'chain', ierr = ierr )
IF ( ierr /= 0 ) CALL errore( 'read_xml_pw', 'error scanning &
&end of chain card', ABS( ierr ) )
CALL card_xml_chain( )
ELSE
CALL errore('read_xml_pw',"neither atomic_list nor chain found", 1 )
ENDIF
ENDIF
ENDIF
!
CALL mp_bcast( found_al, ionode_id, intra_image_comm)
!
IF (found_al) THEN
CALL card_bcast( 'ATOMIC_LIST' )
ELSE
CALL card_bcast( 'CHAIN' )
ENDIF
!
!
!
! ... reading all the FIELDS
!
!
! ... we need to know if startingwfc and starting pot are set
startingwfc = 'none'
startingpot = 'none'
!
IF (ionode) THEN
!
CALL read_xml_fields()
!
END IF
!
!
! ... some fixval that the previous call of fixval wasn't
! ... able to do
!
IF ( calculation == 'nscf' .or. calculation == 'bands' ) THEN
!
IF (startingpot == 'none') startingpot = 'file'
IF (startingwfc == 'none') startingwfc = 'atomic+random'
!
ELSE IF ( restart_mode == 'from_scratch' ) THEN
!
IF (startingwfc == 'none') startingwfc = 'atomic+random'
IF (startingpot == 'none') startingpot = 'atomic'
!
ELSE
!
IF (startingwfc == 'none') startingwfc = 'file'
IF (startingpot == 'none') startingpot = 'file'
!
END IF
!
!
!
! ... checkin of all the parameters inserted in the fields
!
IF ( ionode ) THEN
!
CALL control_checkin( 'PW' )
CALL system_checkin( 'PW' )
CALL electrons_checkin( 'PW' )
CALL ions_checkin( 'PW' )
CALL cell_checkin( 'PW' )
CALL wannier_checkin( 'PW' )
CALL wannier_ac_checkin( 'PW' )
!
END IF
!
!
! ... bcast all the field parameters
!
CALL control_bcast( )
CALL system_bcast( )
CALL electrons_bcast( )
CALL ions_bcast( )
CALL cell_bcast()
CALL press_ai_bcast()
CALL wannier_bcast()
CALL wannier_ac_bcast()
!
!
! ... second step : reading of the remaining cards
!
!
! ... reading CONSTRAINTS card
!
card = 'constraints'
CALL card_default( 'CONSTRAINTS' )
!
IF ( ionode ) THEN
!
CALL iotk_scan_begin( xmlinputunit, trim(card), found = found, ierr = ierr )
IF ( ierr /= 0 ) GO TO 9
!
IF ( found ) THEN
!
CALL card_xml_constraints( )
!
CALL iotk_scan_end( xmlinputunit, trim(card), ierr = ierr)
IF ( ierr /= 0 ) GOTO 10
!
ELSE
!
! ... due to a iotk problem with gfortran compiler
CALL iotk_rewind( xmlinputunit )
!
END IF
!
END IF
!
CALL mp_bcast ( found, ionode_id, intra_image_comm )
!
IF ( found ) CALL card_bcast( 'CONSTRAINTS' )
!
!
! ... reading K_POINTS card
!
card = 'k_points'
CALL card_default( 'K_POINTS' )
!
IF ( ionode ) THEN
!
CALL iotk_scan_begin( xmlinputunit, trim( card ), attr = attr, found = found,&
ierr = ierr )
IF ( ierr /= 0 ) GO TO 9
!
IF ( found ) THEN
!
CALL card_xml_kpoints( attr )
!
CALL iotk_scan_end( xmlinputunit, trim( card ), ierr = ierr)
IF ( ierr /= 0 ) GOTO 10
!
ELSE
!
CALL errore('read_xml_pw', 'K_POINTS card was not found', 1)
!
END IF
!
END IF
!
CALL card_bcast( 'K_POINTS' )
!
!
! ... reading OCCUPATIONS card
!
card = 'occupations'
CALL card_default( 'OCCUPATIONS' )
!
IF ( ionode ) THEN
!
CALL iotk_scan_begin( xmlinputunit, trim( card ), found = found, ierr = ierr )
IF ( ierr /= 0 ) GO TO 9
!
IF ( found ) THEN
!
CALL card_xml_occupations()
!
CALL iotk_scan_end( xmlinputunit, trim( card ), ierr = ierr )
IF ( ierr /= 0 ) GOTO 10
!
ELSE
!
! ... due to a iotk problem with gfortran compiler
CALL iotk_rewind( xmlinputunit )
!
END IF
!
END IF
!
CALL mp_bcast ( found, ionode_id, intra_image_comm )
!
IF ( found ) CALL card_bcast( 'OCCUPATIONS' )
!
!
! ... reading CLIMBING_IMAGES card
!
card = 'climbing_images'
CALL card_default( 'CLIMBING_IMAGES' )
!
IF ( ionode ) THEN
!
CALL iotk_scan_begin( xmlinputunit, trim( card ), found = found, ierr = ierr )
IF ( ierr /= 0 ) GO TO 9
!
IF ( found ) THEN
!
CALL card_xml_climbing_images()
!
CALL iotk_scan_end( xmlinputunit, trim( card ), ierr = ierr )
IF ( ierr /= 0 ) GOTO 10
!
ELSE
!
! ... due to a iotk problem with gfortran compiler
CALL iotk_rewind( xmlinputunit )
!
END IF
!
END IF
!
CALL mp_bcast ( found, ionode_id, intra_image_comm )
!
IF ( found ) CALL card_bcast( 'CLIMBING_IMAGES' )
!
!
!
!
RETURN
!
9 CALL errore('read_xml_pw', 'error reading begin tag of '//card//' card', ABS( ierr ) )
10 CALL errore('read_xml_pw', 'error reading end tag of '//card//' card', ABS( ierr ) )
!
!
END SUBROUTINE read_xml_pw
!
!
!
!--------------------------------------------------------!
! The rest of the reading for CP program : fileds and !
! other cards !
!--------------------------------------------------------!
SUBROUTINE read_xml_cp( )
!
!
USE iotk_module, ONLY : iotk_scan_begin, iotk_scan_end
USE iotk_unit_interf, ONLY : iotk_rewind
!
!
IMPLICIT NONE
!
!
INTEGER :: ierr
CHARACTER (len = iotk_attlenx) :: attr
CHARACTER (len = 30) :: field, card
LOGICAL :: found
!
!
! ... reading ATOMIC_LIST cards
!
!
CALL card_default( 'ATOMIC_LIST' )
!
IF ( ionode ) THEN
!
IF ( ( trim( calculation ) == 'neb' ) .or. ( trim( calculation ) == 'smd' ) ) THEN
CALL card_xml_chain ( )
ELSE
CALL card_xml_atomic_list ( )
END IF
!
END IF
!
CALL card_bcast( 'ATOMIC_LIST' )
!
!
! ... reading all the FIELDS
!
IF (ionode) THEN
!
CALL read_xml_fields()
!
END IF
!
!
! ... checkin of all the parameters inserted in the fields
!
IF ( ionode ) THEN
!
CALL control_checkin( 'CP' )
CALL system_checkin( 'CP' )
CALL electrons_checkin( 'CP' )
CALL ions_checkin( 'CP' )
CALL cell_checkin( 'CP' )
CALL wannier_checkin( 'CP' )
CALL wannier_ac_checkin( 'CP' )
!
END IF
!
!
! ... bcast all the field parameters
!
CALL control_bcast( )
CALL system_bcast( )
CALL electrons_bcast( )
CALL ions_bcast( )
CALL cell_bcast()
CALL press_ai_bcast()
CALL wannier_bcast()
CALL wannier_ac_bcast()
!
!
! ... second step : reading of the remaining cards
!
!
! ... reading CONSTRAINTS card
!
card = 'constraints'
CALL card_default( 'CONSTRAINTS' )
!
IF ( ionode ) THEN
!
CALL iotk_scan_begin( xmlinputunit, trim(card), found = found, ierr = ierr )
IF ( ierr /= 0 ) GO TO 9
!
IF ( found ) THEN
!
CALL card_xml_constraints( )
!
CALL iotk_scan_end( xmlinputunit, trim(card), ierr = ierr)
IF ( ierr /= 0 ) GOTO 10
!
ELSE
!
! ... due to a iotk problem with gfortran compiler
CALL iotk_rewind( xmlinputunit )
!
END IF
!
END IF
!
CALL mp_bcast ( found, ionode_id, intra_image_comm )
!
IF ( found ) CALL card_bcast( 'CONSTRAINTS' )
!
! ... reading OCCUPATIONS card
!
card = 'occupations'
CALL card_default( 'OCCUPATIONS' )
!
IF ( ionode ) THEN
!
CALL iotk_scan_begin( xmlinputunit, trim( card ), found = found, ierr = ierr )
IF ( ierr /= 0 ) GO TO 9
!
IF ( found ) THEN
!
CALL card_xml_occupations()
!
CALL iotk_scan_end( xmlinputunit, trim( card ), ierr = ierr )
IF ( ierr /= 0 ) GOTO 10
!
ELSE
!
! ... due to a iotk problem with gfortran compiler
CALL iotk_rewind( xmlinputunit )
!
END IF
!
END IF
!
CALL mp_bcast ( found, ionode_id, intra_image_comm )
!
IF ( found ) CALL card_bcast( 'OCCUPATIONS' )
!
!
! ... reading CLIMBING_IMAGES card
!
card = 'climbing_images'
CALL card_default( 'CLIMBING_IMAGES' )
!
IF ( ionode ) THEN
!
CALL iotk_scan_begin( xmlinputunit, trim( card ), found = found, ierr = ierr )
IF ( ierr /= 0 ) GO TO 9
!
IF ( found ) THEN
!
CALL card_xml_climbing_images()
!
CALL iotk_scan_end( xmlinputunit, trim( card ), ierr = ierr )
IF ( ierr /= 0 ) GOTO 10
!
ELSE
!
! ... due to a iotk problem with gfortran compiler
CALL iotk_rewind( xmlinputunit )
!
END IF
!
END IF
!
CALL mp_bcast ( found, ionode_id, intra_image_comm )
!
IF ( found ) CALL card_bcast( 'CLIMBING_IMAGES' )
!
!
! ... reading CLIMBING_IMAGES card
!
card = 'plot_wannier'
CALL card_default( 'PLOT_WANNIER' )
!
IF ( ionode ) THEN
!
CALL iotk_scan_begin( xmlinputunit, trim( card ), found = found, ierr = ierr )
IF ( ierr /= 0 ) GO TO 9
!
IF ( found ) THEN
!
CALL card_xml_plot_wannier()
!
CALL iotk_scan_end( xmlinputunit, trim( card ), ierr = ierr )
IF ( ierr /= 0 ) GOTO 10
!
ELSE
!
! ... due to a iotk problem with gfortran compiler
CALL iotk_rewind( xmlinputunit )
!
END IF
!
END IF
!
CALL mp_bcast ( found, ionode_id, intra_image_comm )
!
IF ( found ) CALL card_bcast( 'PLOT_WANNIER' )
!
!
!
!
RETURN
!
9 CALL errore('read_xml_pw', 'error reading begin tag of '//card//' card', ABS( ierr ) )
10 CALL errore('read_xml_pw', 'error reading end tag of '//card//' card', ABS( ierr ) )
!
!
END SUBROUTINE read_xml_cp
!
!
!
END MODULE read_xml_module
|
