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!
! Copyright (C) 2002-2005 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!=----------------------------------------------------------------------------=!
!
MODULE xml_input
USE xml_io_base, ONLY : attr
USE iotk_module
USE kinds
IMPLICIT NONE
PRIVATE
PUBLIC :: xml_input_dump
INTERFACE dump_keyword
MODULE PROCEDURE dump_keyword_str, dump_keyword_i
END INTERFACE
CONTAINS
SUBROUTINE xml_input_dump
USE io_global, ONLY : ionode, stdout
USE io_files, ONLY : iunpun
USE global_version, ONLY : version_number
USE input_parameters
CHARACTER(LEN=256) :: filename
INTEGER :: ierr
return
filename = 'qe_input.xml'
IF ( ionode ) THEN
!
! ... Open XML descriptor
!
WRITE( stdout, '(/,3X,"Dumping input parameters",/)' )
!
CALL iotk_open_write( iunpun, FILE = filename, BINARY = .FALSE., IERR = ierr )
!
END IF
IF ( ionode ) THEN
CALL iotk_write_attr( attr, "targetNamespace", "http://www.deisa.org/pwscf/3_2", FIRST = .TRUE. )
CALL iotk_write_attr( attr, "elementFormDefault", "qualified" )
CALL iotk_write_attr( attr, "xmlns", "http://www.w3.org/2001/XMLSchema" )
CALL iotk_write_attr( attr, "xmlns:tns", "http://www.deisa.org/pwscf/3_2" )
CALL iotk_write_begin( iunpun, "schema", attr )
CALL write_header( "Quantum ESPRESSO", TRIM(version_number) )
CALL iotk_write_attr( attr, "section_type", "namelist", FIRST = .TRUE. )
CALL iotk_write_begin( iunpun, "CONTROLS", attr )
CALL dump_keyword( "title", title, "namelist", " " )
CALL dump_keyword( "calculation", calculation, "namelist", " ", calculation_allowed )
CALL dump_keyword( "verbosity", verbosity, "namelist", " ", verbosity_allowed )
CALL dump_keyword( "restart_mode", restart_mode, "namelist", " ", restart_mode_allowed )
CALL dump_keyword( "nstep", nstep, "namelist", " ", min_value = 1 )
CALL dump_keyword( "iprint", iprint, "namelist", " ", min_value = 1 )
CALL iotk_write_end( iunpun, "CONTROLS" )
CALL iotk_write_attr( attr, "section_type", "namelist", FIRST = .TRUE. )
CALL iotk_write_begin( iunpun, "SYSTEM", attr )
CALL iotk_write_end( iunpun, "SYSTEM" )
CALL iotk_write_attr( attr, "section_type", "namelist", FIRST = .TRUE. )
CALL iotk_write_begin( iunpun, "ELECTRONS", attr )
CALL iotk_write_end( iunpun, "ELECTRONS" )
CALL iotk_write_attr( attr, "section_type", "namelist", FIRST = .TRUE. )
CALL iotk_write_begin( iunpun, "IONS", attr )
CALL iotk_write_end( iunpun, "IONS" )
CALL iotk_write_attr( attr, "section_type", "namelist", FIRST = .TRUE. )
CALL iotk_write_begin( iunpun, "CELL", attr )
CALL iotk_write_end( iunpun, "CELL" )
CALL iotk_write_attr( attr, "section_type", "card", FIRST = .TRUE. )
CALL iotk_write_begin( iunpun, "ATOMIC_SPECIES", attr )
CALL iotk_write_end( iunpun, "ATOMIC_SPECIES" )
CALL iotk_write_attr( attr, "section_type", "card", FIRST = .TRUE. )
CALL iotk_write_begin( iunpun, "ATOMIC_POSITIONS", attr )
CALL iotk_write_end( iunpun, "ATOMIC_POSITIONS" )
CALL iotk_write_attr( attr, "section_type", "card", FIRST = .TRUE. )
CALL iotk_write_begin( iunpun, "K_POINTS", attr )
CALL iotk_write_end( iunpun, "K_POINTS" )
CALL iotk_write_end( iunpun, "schema" )
END IF
IF ( ionode ) CALL iotk_close_write( iunpun )
RETURN
END SUBROUTINE
SUBROUTINE dump_keyword_str( kname, defval, usage, descr, allowed )
USE io_files, ONLY : iunpun
CHARACTER(LEN=*) :: kname
CHARACTER(LEN=*) :: defval
CHARACTER(LEN=*) :: usage
CHARACTER(LEN=*) :: descr
CHARACTER(LEN=*), OPTIONAL :: allowed(:)
CALL iotk_write_attr( attr, "required", "no", FIRST = .TRUE. )
CALL iotk_write_attr( attr, "repeat", "no")
CALL iotk_write_begin( iunpun, "KEYWORD", ATTR = attr )
CALL iotk_write_attr( attr, "type", "default", FIRST = .TRUE. )
CALL iotk_write_dat( iunpun, "NAME", kname, ATTR = attr )
CALL iotk_write_attr( attr, "kind", "STRING", FIRST = .TRUE. ) ! type
CALL iotk_write_begin( iunpun, "DATA_TYPE", ATTR = attr )
CALL iotk_write_dat( iunpun, "N_VAR", 1 )
CALL iotk_write_end( iunpun, "DATA_TYPE" )
IF( usage == "namelist" ) THEN
CALL iotk_write_dat( iunpun, "USAGE", kname//" = value" )
ELSE
CALL iotk_write_dat( iunpun, "USAGE", usage )
END IF
IF( PRESENT( allowed ) ) THEN
CALL iotk_write_dat( iunpun, "ALLOWED_VALUES", allowed )
END IF
CALL iotk_write_dat( iunpun, "DESCRIPTION", descr )
CALL iotk_write_dat( iunpun, "DEFAULT_VALUE", defval )
CALL iotk_write_end( iunpun, "KEYWORD" )
RETURN
END SUBROUTINE
SUBROUTINE dump_keyword_i( kname, defval, usage, descr, min_value, max_value )
USE io_files, ONLY : iunpun
CHARACTER(LEN=*) :: kname
INTEGER :: defval ! type
CHARACTER(LEN=*) :: usage
CHARACTER(LEN=*) :: descr
INTEGER, OPTIONAL :: min_value ! type
INTEGER, OPTIONAL :: max_value ! type
CALL iotk_write_attr( attr, "required", "no", FIRST = .TRUE. )
CALL iotk_write_attr( attr, "repeat", "no")
CALL iotk_write_begin( iunpun, "KEYWORD", ATTR = attr )
CALL iotk_write_attr( attr, "type", "default", FIRST = .TRUE. )
CALL iotk_write_dat( iunpun, "NAME", kname, ATTR = attr )
CALL iotk_write_attr( attr, "kind", "INTEGER", FIRST = .TRUE. ) ! type
CALL iotk_write_begin( iunpun, "DATA_TYPE", ATTR = attr )
CALL iotk_write_dat( iunpun, "N_VAR", 1 )
CALL iotk_write_end( iunpun, "DATA_TYPE" )
IF( usage == "namelist" ) THEN
CALL iotk_write_dat( iunpun, "USAGE", kname//" = value" )
ELSE
CALL iotk_write_dat( iunpun, "USAGE", usage )
END IF
IF( PRESENT( min_value ) ) THEN
CALL iotk_write_dat( iunpun, "MIN_VALUE", min_value )
END IF
IF( PRESENT( max_value ) ) THEN
CALL iotk_write_dat( iunpun, "MAX_VALUE", max_value )
END IF
CALL iotk_write_dat( iunpun, "DESCRIPTION", descr )
CALL iotk_write_dat( iunpun, "DEFAULT_VALUE", defval )
CALL iotk_write_end( iunpun, "KEYWORD" )
RETURN
END SUBROUTINE
END MODULE
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