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Author SHA1 Message Date
pietrodelugas d5a32be62a added bravais_index attribute to atomic_structure_type and index_number to atom_type and Hubbard_ns_type. The spin attribute of the occupations_type has been made optional. Routines for managing these type have been changed accordingly. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12485 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-10 15:19:55 +00:00
pietrodelugas dfc3072d92 bug correction in qexsd.f90: a wyckoff_position object was freed without ever being initialized. Few more corrections in qes_libs.f90 and qes_types.f90. nat a space_group attributes now are not optional any more. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12458 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-02 14:54:18 +00:00
pietrodelugas 3b1e315dad corrected the position of END IF in qexsd_close_schema which was preempting the correct closure of the schema-xml file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12436 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-27 17:10:06 +00:00
pietrodelugas e9c532cec4 prevent run_nscf from trying to write unitialized elements of the qexsd schema. Changed the name of the <<input>> variable of qexsd_module into the less equivocal name qexsd_input_obj 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12435 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-27 15:53:38 +00:00
pietrodelugas dbdc3e97af non advancing format strings replaced with the advance='no' argumemt in WRITE statements 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12375 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-30 06:02:55 +00:00
pietrodelugas 0213240c44 The data types and routines for writing the schema-compliant XML output 
of pw.x, developed in a distinct branch  are merged to the trunk. 
Work done by: 
Giovanni Borghi, Andrea Ferretti, Pietro Delugas  

N.B. The feature is still experimental. To compile it,
 add in make.sys the manual preprocessing  flag   
              -D __XSD   

  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12372 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-29 17:19:28 +00:00