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Author SHA1 Message Date
Pietro Delugas b7539005a1 few additions to pw xml schema and other fixes 
1. Added in input/electron_control the element real_space_beta.
   It is equivalent to real_space = .true. in the namelist input
2. Added in algorithmic info a real_space_beta which indicates whether
   beta projectors are applied in direct space.
3. Fixed the real_space_q variable in which now copied in the file the value of
   tqr internal variable of pw
4. Added to output/convergence_info/scf_conv the boolean element convergence_achieved
5. Added to ouptut/convergence_info/opt_conv the boolean element convergence_achieved
6. The output/convergence_info element has been set as optional in the schema and now
   in printed only by pw while cp omits printing it.
 2018-08-23 11:01:17 +02:00
Stefano De Gironcoli 3c5389add6 more changes to add a ppcg option to c_bands.f90 diagonalization 2018-08-03 04:15:56 +02:00
Pietro Delugas 7eaa7f4f13 change the name of the gate settings xml element 
the name of xml element containing gate settings was named
gate_correction in the xml schema and such name was assumed
consequently by all the autmatically build routines.
The tag "gate_settings" was instead used elsewhere, now the name is
"gate_settings" everywhere.
 2018-04-19 09:32:24 +02:00
Pietro Delugas 3d7450011e no more scalar arguments as size=1 arrays 2018-04-17 11:07:34 +02:00
Pietro Delugas 680e1a7277 Optional args of qexsd_init_* redefined as arrays 
the insertion of optional arguments in qexsd_init subroutines has been
modified. Instead of having a different call for each case with
differentdifferente arguments now a single call is done. Optional
arguments may be allocated according the case. To keep compatibility
with older gfortran versions allocatable scalars are treated as one
dimensional arrays.

PW/src/add_qexsd_step.f90 has been modified and now expects input
argumenarguments in Hartree units.
 2018-04-16 09:28:10 +02:00
paulatto 9e337f3ba9 New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation. 
Developed by Thibault Sohier, Matteo Calandra, Francesco Mauri



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13952 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 10:40:59 +00:00
pietrodelugas c84f9808ca XML: added to the optional attribute "pseudo_dir" to the atomic_species element needed for storing this info for restart 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13695 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-07 09:38:44 +00:00
pietrodelugas 3d899b7d2c renaming the polarization element of BerryPhase to totalPolarization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13687 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-04 13:35:02 +00:00
pietrodelugas c961d6b145 for XML I/O in pw.x and cp.x iotk has been replaced with FoX 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13654 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-30 17:59:35 +00:00
pietrodelugas 97544fe42c FCP output fields are not more printed out when non initialized; as prescribed by the schema tha the Functional is indicated by its short name also in output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13561 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-09 20:49:09 +00:00
pietrodelugas f075563071 lread and lwrite attributes in qes_types are now defined false and set to true only after initialization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13417 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-20 07:46:21 +00:00
pietrodelugas f966bea360 in the xml output the symmetries is now optional, code changed accordingly 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13392 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-10 16:55:11 +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 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 e3c511cb60 added fcp_opt and fcp_mu elements to the XML input element 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13028 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-26 19:21:47 +00:00
pietrodelugas 3e81660bed the missing pressure element has been added to the cell_controlType in the schema. Routines have been changed accordingly 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12883 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 09:38:41 +00:00
pietrodelugas fbc1c7d334 added missing headers and acknowldgements to qes modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12859 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-27 17:15:03 +00:00
pietrodelugas 1c0dd0b1fd added tbeta_smoothing variable to the xsd_input and renamed tqr_smoothing variable in tq_smoothing. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12755 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-16 15:00:29 +00:00
pietrodelugas 2933c14f78 completed the implementation of the new tq_smoothing variable in the new xml schema 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12620 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-27 17:17:32 +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 39c00b3eb1 added the nstep field to input/control_variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12548 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-29 11:35:58 +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 1e97a49dc6 removed the vec tag from some quantiities in the xml files, because they were not passing the validation scheme 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12411 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-16 16:48:25 +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