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quantum-espresso/Modules/xml_input.f90

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- new module that will be used to dump the input parameters and input layout to an XML file. This is useful for building interfaces (especially web-based) to QE git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3816 c92efa57-630b-4861-b058-cf58834340f0
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!
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, CMPLX is explicitly typed, blas/lapack are lowercase (consistently with the convention: FORTRAN COMMANDS = uppercase, all the rest lowercase) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5789 c92efa57-630b-4861-b058-cf58834340f0
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! Copyright (C) 2002-2005 Quantum ESPRESSO group
- new module that will be used to dump the input parameters and input layout to an XML file. This is useful for building interfaces (especially web-based) to QE git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3816 c92efa57-630b-4861-b058-cf58834340f0
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! 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
Branch espresso-datafile merged back into trunk git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10730 c92efa57-630b-4861-b058-cf58834340f0
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USE xml_io_base, ONLY : attr
Input file wasn't properly written to a xml file by CP. Note that: all iotk commands in this routine should be moved into qexml.f90 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11087 c92efa57-630b-4861-b058-cf58834340f0
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USE qexml_module, ONLY: qexml_init, qexml_write_header, qexml_openfile, &
qexml_closefile
- new module that will be used to dump the input parameters and input layout to an XML file. This is useful for building interfaces (especially web-based) to QE git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3816 c92efa57-630b-4861-b058-cf58834340f0
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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
filename = 'qe_input.xml'
IF ( ionode ) THEN
!
! ... Open XML descriptor
!
WRITE( stdout, '(/,3X,"Dumping input parameters",/)' )
!
Input file wasn't properly written to a xml file by CP. Note that: all iotk commands in this routine should be moved into qexml.f90 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11087 c92efa57-630b-4861-b058-cf58834340f0
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CALL qexml_init( iunpun )
CALL qexml_openfile( filename, 'write', .FALSE., ierr )
- new module that will be used to dump the input parameters and input layout to an XML file. This is useful for building interfaces (especially web-based) to QE git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3816 c92efa57-630b-4861-b058-cf58834340f0
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!
END IF
IF ( ionode ) THEN
- changes for CP ensemble-dft parallelization of electronic states matrixes - minor changes git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3918 c92efa57-630b-4861-b058-cf58834340f0
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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 )
Added TB09 functional, from libxc, courtesy of Eric Germaneau. Added two small files from libxc. Compile with -D__LIBXC, link with libxc: -L/dir/where/libxc/is -lxcf90 -lxc User guides updated with a reshuffling of names: contributors to all of QE (in particular, most functionals) are listed in the user guide of QE and not in the one of PW. make.depend updated This is just to avoid that the work done is lost. It should be a first step towards better organization of XC functionals. We should seriously consider one of the following options: 1. move to libxc, getting rid of all duplicated functionals, keeping only those that are not available in libxc; 2. add the possibility to use any functional from libxc (currently only a few can be used). This may require serious restructuring work in our XC functional (il-)logic, that has become clumsy, obscure and redundant git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11075 c92efa57-630b-4861-b058-cf58834340f0
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CALL qexml_write_header( "Quantum ESPRESSO", TRIM(version_number) )
- new module that will be used to dump the input parameters and input layout to an XML file. This is useful for building interfaces (especially web-based) to QE git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3816 c92efa57-630b-4861-b058-cf58834340f0
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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" )
- changes for CP ensemble-dft parallelization of electronic states matrixes - minor changes git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3918 c92efa57-630b-4861-b058-cf58834340f0
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CALL iotk_write_end( iunpun, "schema" )
- new module that will be used to dump the input parameters and input layout to an XML file. This is useful for building interfaces (especially web-based) to QE git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3816 c92efa57-630b-4861-b058-cf58834340f0
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END IF
Input file wasn't properly written to a xml file by CP. Note that: all iotk commands in this routine should be moved into qexml.f90 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11087 c92efa57-630b-4861-b058-cf58834340f0
2014-07-15 23:55:02 +08:00
IF ( ionode ) CALL qexml_closefile( 'write', IERR=ierr )
- new module that will be used to dump the input parameters and input layout to an XML file. This is useful for building interfaces (especially web-based) to QE git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3816 c92efa57-630b-4861-b058-cf58834340f0
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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