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Author SHA1 Message Date
giannozz 133cc3e439 I think it is preferrable to have conversion of atomic positions explicit 
when reading/writing new xml file, rather than hidden inside I/O routines


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13391 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-09 22:01:49 +00:00
pietrodelugas 07ef1561e8 On pw.x output element write atomic positions in Bohr units as in the input. 
a copy of tau array with from ions_base with positions in atomic unit is multiplied times alat before 
it is passed as argument to qes_init_atom. They are divided by alat when they are read from file. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13389 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-09 17:39:55 +00:00
pietrodelugas 8b4ad7781d information about dipole correction is now read from global variable 
the initialization of the xml info is now done in a cleaner way without 
recalculationg the electronic dipole. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13295 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-09 13:24:38 +00:00
giannozz 5d314a814f Debug print removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13172 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-22 16:48:44 +00:00
pietrodelugas 24b54c7329 Few modification to the pw.x XML scheme. 
Now the information read on restart or by any program using the read_file routine  
are taken only from the  output element.   


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13154 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-15 15:48:23 +00:00
pietrodelugas 03f3590cd8 reduction of "#if defined (__XSD)" clauses. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13037 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-29 08:31:44 +00:00
pietrodelugas 2dac04d237 XML printout for FCP optimization and dynamics. 
Information about FCP energetics are now printed out for each step element and in the final output.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13033 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-28 14:07:13 +00:00
pietrodelugas f2afbd8434 added xml output for lda+U calculations in the noncolinear case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13016 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-25 15:11:13 +00:00
spigafi aadef3cc05 ifdef preprocessor macro refactoring (Modules) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12981 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-18 19:42:05 +00:00
pietrodelugas 14d602b549 removed reading of the QEXSD environment variable which is not needed anymore 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12827 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-22 17:49:46 +00:00
pietrodelugas 61c514d0cd Implementation of reading part of new XML schema file added. If compiled with the FLAG __XSD the code will write the XML output file described by the schema and restart information will also be read from the new XML file. Still in testing phase. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12598 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-21 14:44:22 +00:00
pietrodelugas 1dedf42bb8 array dummy arguments in initialization routines are now declared explicitely with their dimensions. The missing assignement of array dimensions have been added to the initialization routines of vectors, matrices and similar. ecutwfc and ecutrho are now correctly written in Hartree units, instead of Ry. Other minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12583 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-18 17:14:17 +00:00
pietrodelugas 1f60b093f5 more orthodox passage of some allocated arguments to iqes initialization routines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12581 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-08 23:27:08 +00:00
pietrodelugas 7f4320ce07 wrong index in a do loop iat instead of istring 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12577 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-08 15:21:00 +00:00
pietrodelugas eca8faa6f6 various changes and bug corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12545 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-27 14:03:50 +00:00
pietrodelugas 295b37b486 a dft_is_non_local boolean element has been added to the vdW type to be printed only in the output element 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12504 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-17 16:14:41 +00:00
pietrodelugas 4bb333eed2 printout of the vdw field inside the dft element has been corrected and completed with 
all possible input parameters

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12502 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-17 07:39:56 +00:00
pietrodelugas 97d7c2e868 the tot_magnetization element has been introduced in bandType for the input; the output now treats correctly the two_fermi_energies case; the esm element of boundary_conditionsType has been made optional as it should be; fixed a bug in the printout of the occupation in spin-polarized case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12498 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-16 07:05:48 +00:00
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