mirror of https://gitlab.com/QEF/q-e.git
Some more xml cleanup: routines writing the xml file collected into the
same region of code; comments better explaining what is going on
This commit is contained in:
Paolo Giannozzi
parent
ea0d58461b
commit
60ca6eff36
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@ -269,22 +269,9 @@ MODULE cp_restart_new
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! ... HEADER
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!-------------------------------------------------------------------------------
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!
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CALL qexsd_openschema(TRIM( dirname ) // TRIM( xmlpun_schema ), &
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iunpun, 'CPV', title)
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output_obj%tagname="output"
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output_obj%lwrite = .TRUE.
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!-------------------------------------------------------------------------------
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! ... CP-SPECIFIC CELL variables
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!-------------------------------------------------------------------------------
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!
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CALL cp_writecp( qexsd_xf, nfi, simtime, ekin, eht, esr, eself, &
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epseu, enl, exc, vave, enthal, acc, stau0, svel0, taui, cdmi,&
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force, nhpcl, nhpdim, xnhp0, vnhp, ekincm, xnhe0, vnhe, ht,&
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htvel, gvel, xnhh0, vnhh, staum, svelm, xnhpm, xnhem, htm, xnhhm)
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! Wannier function centers
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IF ( lwf ) CALL cp_writecenters ( qexsd_xf, h, wfc)
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!
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!-------------------------------------------------------------------------------
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! ... CONVERGENCE_INFO - TO BE VERIFIED
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!-------------------------------------------------------------------------------
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!! @note set lwrite to false for this element P. Delugas
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@ -451,15 +438,26 @@ MODULE cp_restart_new
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! ... ACTUAL WRITING
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!-------------------------------------------------------------------------------
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!
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CALL qexsd_openschema(TRIM( dirname ) // TRIM( xmlpun_schema ), &
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iunpun, 'CPV', title)
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CALL qes_write (qexsd_xf, output_obj)
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CALL qes_reset (output_obj)
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!
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!-------------------------------------------------------------------------------
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! ... CLOSING
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!-------------------------------------------------------------------------------
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! CP-SPECIFIC CELL variables
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!
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CALL cp_writecp( qexsd_xf, nfi, simtime, ekin, eht, esr, eself, &
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epseu, enl, exc, vave, enthal, acc, stau0, svel0, taui, cdmi,&
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force, nhpcl, nhpdim, xnhp0, vnhp, ekincm, xnhe0, vnhe, ht,&
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htvel, gvel, xnhh0, vnhh, staum, svelm, xnhpm, xnhem, htm, xnhhm)
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!
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! Wannier function centers
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!
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IF ( lwf ) CALL cp_writecenters ( qexsd_xf, h, wfc)
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!
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CALL qexsd_closeschema()
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!
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!-------------------------------------------------------------------------------
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!
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END IF
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!
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!-------------------------------------------------------------------------------
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@ -703,8 +701,12 @@ MODULE cp_restart_new
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IF (.NOT. found ) &
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CALL errore ('cp_readfile', 'xml data file not found', 1)
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!
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! read XML file into "root" object
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!
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root => parseFile (TRIM(filename))
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!
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! copy from "root" object into geninfo, parinfo, output objs
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!
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nodePointer => item (getElementsByTagname (root, "general_info"),0)
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ierr = 0
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IF (ASSOCIATED(nodePointer)) THEN
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@ -728,6 +730,7 @@ MODULE cp_restart_new
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END IF
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IF ( ierr > 100) CALL errore ('cp_readfile', 'missing data in file', ierr)
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!
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! copy CP-specific MD information directly into variables
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!
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CALL cp_readcp ( root, nat, nfi, simtime, acc, stau0, svel0, taui, &
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cdmi, force, nhpcl, nhpdim, xnhp0, vnhp, ekincm, xnhe0, vnhe, ht,&
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@ -738,12 +741,16 @@ MODULE cp_restart_new
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!
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ierr = 0
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!
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! Wannier function centers
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! copy Wannier function centers information directly into variables
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!
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IF ( lwf ) CALL cp_readcenters ( root, wfc)
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!
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ierr = 0
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!
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CALL destroy (root)
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!
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! objects filled, not get variables from objects
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!
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CALL qexsd_copy_geninfo (geninfo_obj, qexsd_fmt, qexsd_version)
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!
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CALL qexsd_copy_parallel_info (parinfo_obj, nproc_file, &
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@ -11,17 +11,17 @@ MODULE qexsd_module
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! This module contains some common subroutines used to read and write
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! in XML format the data produced by Quantum ESPRESSO package.
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!
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! Written by Giovanni Borghi, A. Ferretti, ... (2015).
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!
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! Based on the qexml.f90 routine:
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! Written by Andrea Ferretti (2006).
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! Initial work by Carlo Sbraccia (xml_io_base.f90)
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! Based on the qexml.f90 routines written by Andrea Ferretti (2006).
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! Modified by Simone Ziraldo (2013).
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! Rewritten by Giovanni Borghi, A. Ferretti, et al. (2015).
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! Heavily modified by Pietro Delugas and Paolo Giannozzi (2016 on)
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!
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!
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USE kinds, ONLY : DP
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USE input_parameters, ONLY : input_xml_schema_file
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USE mp_world, ONLY : nproc
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USE mp_images, ONLY : nimage,nproc_image
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USE mp_images, ONLY : nimage,nproc_image
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USE mp_pools, ONLY : npool
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USE mp_bands, ONLY : ntask_groups, nproc_bgrp, nbgrp
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USE global_version, ONLY: version_number, svn_revision
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@ -235,8 +235,6 @@ MODULE pw_restart_new
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! ... HEADER
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!-------------------------------------------------------------------------------
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!
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CALL qexsd_openschema(TRIM( dirname ) // TRIM( xmlpun_schema ), &
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iunpun, 'PWSCF', title )
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output%tagname="output"
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output%lwrite = .TRUE.
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output%lread = .TRUE.
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@ -656,20 +654,19 @@ MODULE pw_restart_new
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NULLIFY(dipol_ptr)
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ENDIF
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NULLIFY ( bp_obj_ptr)
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!------------------------------------------------------------------------------------------------
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!-------------------------------------------------------------------------------
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! ... ACTUAL WRITING
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!-------------------------------------------------------------------------------
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10 CONTINUE
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!
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CALL qexsd_openschema(TRIM( dirname ) // TRIM( xmlpun_schema ), &
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iunpun, 'PWSCF', title )
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CALL qes_write (qexsd_xf,output)
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CALL qes_reset (output)
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!
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!-------------------------------------------------------------------------------
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! ... CLOSING
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!-------------------------------------------------------------------------------
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!
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CALL qexsd_closeschema()
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!
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!-------------------------------------------------------------------------------
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!
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END IF
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DEALLOCATE (ngk_g)
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!
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@ -54,7 +54,7 @@ SUBROUTINE wfcinit()
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CALL open_buffer( iunwfc, 'wfc', nwordwfc, io_level, exst_mem, exst_file )
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!
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IF ( TRIM(starting_wfc) == 'file') THEN
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CALL pw_read_schema(IERR = ierr, RESTART_OUTPUT = output_obj )
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CALL pw_read_schema( ierr, output_obj )
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IF ( ierr == 0 ) THEN
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twfcollect_file = output_obj%band_structure%wf_collected
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dirname = TRIM( tmp_dir ) // TRIM( prefix ) // postfix
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