mirror of https://gitlab.com/QEF/q-e.git
104 lines
3.9 KiB
Plaintext
104 lines
3.9 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: pw_export.x / PWscf / Quantum Espresso (version: svn)
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------------------------------------------------------------------------
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Purpose of pw_export.x:
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Writes PWSCF data for postprocessing purposes in XML format using IOTK lib.
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Wave-functions are collected and written using IO_BASE module.
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Structure of the input data:
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============================
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&INPUTPP
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...
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/
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========================================================================
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NAMELIST: &INPUTPP
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+--------------------------------------------------------------------
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Variable: prefix
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Type: STRING
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Status: MANDATORY
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Description: the first part of the name of all the file written by the code
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should be equal to the value given in the main calculations.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: STRING
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Default: "./"
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Description: the scratch directory where the massive data-files are written
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: pseudo_dir
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Type: STRING
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Default: "./"
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Description: directory containing pseudopotential (PP) files
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: psfile(i), i=1,ntyp
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Type: STRING
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Default: (empty string)
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Description: files containing i-th pseudopotential, where i=1, ntyp.
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PP numbering must follow the ordering defined in the input of pw.x
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: single_file
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Type: LOGICAL
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Default: .FALSE.
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Description: if .TRUE. one-file output is produced
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: ascii
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Type: LOGICAL
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Default: .FALSE.
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Description: if .TRUE. output files are textual, otherwise they are partly binary.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: pp_file
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Type: STRING
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Default: ""prefix".export/"
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Description: Output file.
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If it is omitted, a directory ""prefix".export/" is created
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in outdir and some output files are put there. Anyway all the data
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are accessible through the ""prefix".export/index.xml" file which
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contains implicit pointers to all the other files in the
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export directory. If reading is done by the IOTK library
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all data appear to be in index.xml even if physically it is not.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: uspp_spsi
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Type: LOGICAL
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Default: .FALSE.
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Description: when using USPP, if set .TRUE. the code writes S | psi >
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and | psi > vectors separately in the output file.
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Fri Jun 22 17:11:35 CEST 2018
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