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2125 Commits

Author SHA1 Message Date
giannozz 2c33624a94 Unneeded PAW initialization for non-PAW atoms could lead to crashes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10803 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-15 14:46:02 +00:00
giannozz c7603a34f9 Gaussian broadening "degauss" wasn't correctly read by new qexml routine 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10802 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-14 22:26:21 +00:00
giannozz 13a55144da Added Engel-Vosko XC, courtesy of Guido Roma 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10800 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-13 17:37:20 +00:00
ccavazzoni 8f1a9d931e - bug fix: incorrect wave functions when restarting cp with a different number of band groups 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10798 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-13 02:45:09 +00:00
dceresoli 3ba1a09efa Bug fix for spin polarized restart. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10796 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-11 15:17:20 +00:00
giannozz e8e21a8f32 Cleanup of unused (ldamped in CP) and confusing (lfixatom in PW) variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10794 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-10 07:39:50 +00:00
giannozz 0d2db37d3a Erroneous error message 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10793 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-07 11:23:47 +00:00
giannozz cb10796105 Removal of BLACS communicators or whatever they are called at the end of a run 
wasn't working as expected, at least in the rather exotic case I was trying.
This second attempt seems to work. If you still get funny messages about 
nonexisting BLCAS contexts at the end of the run, remove this line.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10792 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-07 10:19:59 +00:00
giannozz f5560eccda Minor cleanup of velocity initialization in CP and PW: 
- merged variable used to flag velocities read from input
- an unused variable removed
- each logical variable labels a single case 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10791 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-06 09:45:14 +00:00
giannozz ccdbd1d506 Some make.depend updated. Some others also need to be updated 
but it is preferrable to wait a little bit until work on environ
is over


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10784 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-28 16:20:13 +00:00
oliviero 675f233626 changing a few keywords of Environ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10782 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-28 11:19:49 +00:00
oliviero 38a6d5f20d adding a tool to compute the planar average along one axis of a function on the real space grid 
(or viceversa, put a function defined on the axis on the real space mesh)
  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10781 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-28 10:36:32 +00:00
obm 4ba00c4dc9 Fixes the uninitialized l_head 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10777 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-27 14:25:04 +00:00
obm 83e85b38f4 Severe: There was a race condition between Modules/wannier_gw and GWW/pw4gww/wannier_gw. Intel compilers handled it internally so I didn't notice. Moral of the story: Always run a make clean before the commit; Always check with gnu compilers before comit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10776 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-27 14:21:03 +00:00
marsamos 1783046855 missing PUBLIC statement for variable plugin_etot 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10775 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-27 11:34:09 +00:00
dalcorso 949328c8f6 Unitialized variable in yesterday commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10774 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-27 09:47:21 +00:00
obm e0b8534459 Severe: GWW head.x was not working (segmentation faults). There was an obsolote version of very slightly modified phq_init.f90, which resulted in unallocated arrays. I merged the slight 
change with PHonon phq_init.f90. I also added a new module wannier_gw, for a tight integration with the rest of the QE. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10772 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-26 16:25:53 +00:00
marsamos f471967b09 added file plugin_variables to Modules dir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10770 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-26 12:18:28 +00:00
marsamos e374c773cf added use_environ to plugin flags and arguments 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10754 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-24 16:40:55 +00:00
timrov d36c17cb14 Adding a new variable env_optical_permittivity 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10740 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-08 18:23:13 +00:00
giannozz 1bc7ee5612 Unised variable tcarpar removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10734 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-06 16:18:52 +00:00
giannozz c7ce79836b Insufficient check on order of cards 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10732 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-06 11:25:41 +00:00
giannozz 09ffca020d Branch espresso-datafile merged back into trunk 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10730 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-05 21:37:36 +00:00
giannozz ae9864ecfc Module input_parameters not to be used here 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10709 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-30 10:56:54 +00:00
dalcorso 20d63c219f Small cleanup. Module names ordered. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10699 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-28 14:22:36 +00:00
giannozz 8e4ffd90a3 Missing comma in last commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10697 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-24 10:24:20 +00:00
ccavazzoni 1db5da6ef9 - new communication subroutine 
required (and supplied) by Marco Govoni


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10696 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-24 10:19:32 +00:00
oliviero ad224920b4 environ-related modifications, a few more input keywords for a new (under testing) environ feature. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10695 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-23 13:52:09 +00:00
giannozz 03a77bc34a Some more explanations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10694 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-23 13:22:08 +00:00
giannozz a99802308b Removal of "b3lp" correlation wasn't complete 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10693 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-23 12:18:09 +00:00
giannozz cba8a0eb34 No need to have a keyword "b3lp" for B3LYP local correlation (it wasn't used 
anyway). Should be harmless. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10692 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-23 12:06:22 +00:00
dalcorso ef2564d4cc Bug fix: a wrong communicator. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10682 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-13 10:08:27 +00:00
giannozz 266db1ed8f Safer cleanup of "ortho" communicators. Does not seem to clean communicators 
used by scalapack, though


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10677 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-12 08:28:19 +00:00
giannozz 4eaa312633 Calls to mpi_comm_split replaced by interface mp_comm_split 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10675 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-11 09:14:24 +00:00
dalcorso ee4ad00be9 Unprecise routine name in error messages and modified a few comments. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10663 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 13:54:17 +00:00
giannozz 1d385beca9 SOGGA wasn't really working 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10656 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-02 18:54:17 +00:00
spigafi 14857baf8f Protecting MPI calls with pragmas, now it compiles in serial. -- Happy New Year to everybody! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10654 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-31 10:54:42 +00:00
giannozz f55fbe392a Cleanup of the parallel part: check if mpi is initialized moved from 
mp.f90 to mp_world.f90, interface mp_comm_free used instead of direct
call to mpi_comm_free, deallocation of communicators. Should be harmless
but please check.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10649 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-28 09:29:14 +00:00
giannozz 5929f1508d MPI initialization and closing made uniform: all codes start mpi by calling 
"mpi_startup" (and this was already true), stop mpi by calling "mp_global_end"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10646 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-23 14:12:05 +00:00
giannozz 0fd8cef845 Added possibility to read command line options from an input string 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10645 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-22 14:39:29 +00:00
giannozz c4ef982832 Minor change to init_clocks allows re-initialization - may be useful when QE 
is called by an external code


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10642 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-18 06:56:31 +00:00
giannozz b792fd708b Added check on values of cosab, cosac, cosbc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10641 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-14 21:41:35 +00:00
giannozz 4bf4e885e1 There are two copies of nspin, one in electrons_base for CP and one in 
lsda_mod for PW! for TS, nspin is obtained from the charge density


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10638 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-12 21:01:15 +00:00
giannozz b6ceca3068 Tkatchenko-Scheffler spin-polarized case wasn't correct 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10635 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-12 14:16:33 +00:00
giannozz e95480c0ab Tkatchenko-Scheffler should now work also with k-point parallelization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10634 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-12 09:47:36 +00:00
giannozz 6fbb3bc62d Tkatchenko-Scheffler in PW as well. Will likely need some more tweaking 
but it is already sort of working (courtesy of Simone Piccinin) 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10630 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-02 16:02:21 +00:00
dceresoli 22736a5945 Adding calculation of Z2 topological invariant according to 
PRB 83, 235401 (2011). The routine is coming soon.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10621 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-28 09:56:31 +00:00
giannozz 1d2b3d6646 TS-vdW moved from CPV to Modules. No changes, apart charge density (rhor) 
passed as variable in a call instead of a module variable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10619 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-25 14:25:56 +00:00
giannozz bccd138224 Minor updates and cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10609 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-22 07:01:08 +00:00
giannozz d2f0c99db3 omp parallelization for DFT+D (london) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10601 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-16 21:45:49 +00:00
giannozz c97474a6b9 Fix suggested by Axel for GIPAW version check - likely an obscolescent case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10600 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-15 20:49:02 +00:00
giannozz cd1a777e45 Compilation problem: line exceeding 132 characters 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10597 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-11 20:09:25 +00:00
giannozz 7d6bd3de29 make.depend.updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10594 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-08 11:12:17 +00:00
riccardo f0d09c3bfa - rVV10 ported to the main trunk. The corrisponding kernel 
table can be generated, energy&potential and stress added
to the main drivers

- funct.f90 modified to accomodate the rVV10 and to clean
up new addition for VDW-DF3 and VDW-DF4 (new GGA-NL combination,
not new NL functionals)

- nspin=1 case added for NL functionals, both for vDW-DF and rVV10
*still to test*



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10591 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-08 10:56:58 +00:00
giannozz 7c01062ba0 Final (?) set of changes to the build system, especially for Windows (Axel) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10590 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-07 21:06:06 +00:00
giannozz bae816d87f Communicators used by ELPA removed after usage. Gabriele Sclauzero found 
this bug in real version, I made the same change in the complex version
as well (without testing!)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10589 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-07 14:23:34 +00:00
giannozz 7521d4f2fb Fixed a glitch in the previous commit; names OB86B and OBK88B shortened to 
OB86 and OBK8 (must be 4 characters at most)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10585 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-06 20:37:09 +00:00
giannozz 3b294825c2 Added new vdw-DF functionals, labelled vdw-DF3 and vdW-DF4, by Klimes et al. 
Contributed by Guido Roma. Still untested.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10583 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-06 17:46:39 +00:00
giannozz c8078f737a More minor patches from Axel for Windows 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10580 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-05 17:09:39 +00:00
giannozz b8ed151b94 Patch from Axel for Windows (mingw) build, plus other minor fixes here and 
there, plus more mp_global replaced by specific modules. Xspectra added to
"make all".


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10576 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-05 08:32:42 +00:00
giannozz dab27f2c0d More cleanup of mpi modules, plus support for cross-compilation on windows 
using the mingw compiler (Axel)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10573 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-04 09:58:24 +00:00
giannozz c1f947ba6e make.depend updated + minor format fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10568 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-03 20:19:48 +00:00
giannozz 3fcc01b467 Variables for task group (actually a single one) moved to where it belongs 
(I think): mp_bands.f90 . Many changes but nothing dangerous. Note that 
codes not in svn may be broken by this change, but the fix is very simple


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10567 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-03 19:16:37 +00:00
giannozz 95600c8582 More cleanup of parallel modules: mp_global no longer contains references to 
variables for the "world" MPI communicator. The latter are to be found in 
world_comm instead. mp_global should be used only to start and to end the
various parallelization levels. Many small but harmless changes: a few 
variables removed or moved to another module in most cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10558 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-27 09:09:10 +00:00
giannozz 4c269ac75b All references to world_comm removed: all parallelism in QE takes place 
inside a single communicator, passed at the very beginning of the calculation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10550 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-23 06:35:17 +00:00
giannozz 002e7b3b03 Minor cleanup of parallel modules: several (but not all) instances of 
"use mp_global" replaced by use of specific module


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10547 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-22 16:35:17 +00:00
giannozz 51ad80da37 mp_global replaced with more apropriate modules in Modules/ 
Corrections by Axel to last commit


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10534 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-13 13:36:46 +00:00
ccavazzoni eabe5f67fd - commit of the latest Axel patch 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10533 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-12 22:28:12 +00:00
ccavazzoni 3667d17bd3 - optional communicator completely removed 
- PWCOND was not compiling any more after last branch merging,
  I fix it mapping old to new variables (realus), but I need someone checking it 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10532 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-12 21:32:01 +00:00
giannozz a0f5f9b643 Extended length of input file name to 256 character 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10529 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-11 10:46:30 +00:00
ccavazzoni 5e6b517715 - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10528 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 21:13:41 +00:00
giannozz 4338c04895 Fixes for more warnings (e.g. unitialized variables) by Axel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10526 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 14:24:18 +00:00
giannozz 41c8b628f1 Minor fixes by Axel to reduce the number of compiler warnings - harmless but 
too many of them may hide serious warnings


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10524 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 12:46:35 +00:00
ccavazzoni 288ebfcc42 - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10522 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-09 08:17:40 +00:00
giannozz 658331b284 branch espresso-paw-exx merged back into the trunk. Beware all kinds of 
unexpected side effects!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10516 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-07 15:19:12 +00:00
giannozz 44e7c93042 References to mp_global replaced by references to specific modules for 
each parallelization level - should be done elsewhere, mp_global is just
a compatibility layer


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10513 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-07 08:10:00 +00:00
ccavazzoni 34781504de - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10511 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-06 19:09:46 +00:00
giannozz 041d970f65 More minor MPI changes by Axel: 
- adapt mp_abort() to have a mandatory communicator
- remove the unused err_msg string variable
- fix a compilation issue
- update dependencies



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10501 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-01 20:04:21 +00:00
ccavazzoni 8e3c312346 - more implicit communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10500 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-30 11:35:20 +00:00
ccavazzoni b1fabb0fd9 - more clean-up about mp call without communicator 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10498 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-28 23:32:46 +00:00
giannozz f705dc33a5 Fixed compilation error without scalapack 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10494 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-27 19:47:55 +00:00
ccavazzoni 8be0d2f76b - add explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10483 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:48:16 +00:00
ccavazzoni 68d56dfcf2 - commit of Axel patches to remove dependencies form mpi_world_comm 
and to setup blacs grid accordingly



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10480 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 15:47:31 +00:00
dalcorso a0e240813d Support for Brillouin zone labels extended to the matdyn.x code. 
Phonon example02 updated accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10477 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-24 16:57:26 +00:00
giannozz b76c962d0f Changes to MPI initialization suggested by Axel in order to make gluing with 
QMMM easier


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10475 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-23 12:57:14 +00:00
giannozz ea106b8a04 More fixes for compilation trouble (Axel), make,depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10473 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-23 11:37:08 +00:00
aoterodelaroza d6c8f352ca Implemented XDM in PW. The new xdm_dispersion.f90 file (xdm_module 
module) contains the energy_xdm function that is executed after the
SCF cycle. The XDM energy is added on top of the SCF energy, much like
in the DFT-D2 implementation. Forces and stresses are also
computed. 

Three new keywords now available in &system: xdm (logical), xdm_a1
(real) and xdm_a2 (real). Changes have been made accross the code to
make the kinetic energy density available to energy_xdm even if no
meta-gga is being used. The documentation has been updated.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10470 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-22 20:36:14 +00:00
dalcorso 4722bfe0eb Added partial support to the use of k points label in the Brillouin zone. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10465 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-21 09:34:21 +00:00
giannozz 6d6e8ccaff References, release note and credit for last addition 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10458 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-18 19:05:57 +00:00
aoterodelaroza 2a6b38c368 Added PW86 (unrevised, PRB 33, 8800 (1986)) and B86B (JCP 85 (1986) 
7184) exchange functionals. 'pw86pbe' and 'b86bpbe' are shorthand for
pw86 exchange + pbe correlation and b86b exchange + pbe
correlation. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10454 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-17 01:34:16 +00:00
giannozz db3a37a92a Clearer comment 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10453 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-16 08:20:10 +00:00
giannozz 0bb7bfe79d Cleanup of reading and initialization of Environ-related variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10430 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-09 09:03:44 +00:00
ustcscgyer d8fd331cd6 ion_dynamics=langevin-smc is added to the allow list. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10428 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-07 15:16:16 +00:00
giannozz a6a83aff18 Harmonization of Tkachenko-Scheffler VdW correction with existing Grimme 
semiempirical correction and with general QE programming style (if any):
* there is a new variable "vdw_corr", in namelist &system (not &control)
  that can have 'TS', 'ts', 'Grimme-D2', etc values. I guess there will
  be soon 2n+1 different van der Waals semiempirical corrections, so it
  is wise to have a single variable for all of them. Related variables
  (options, cutoffs, etc) keep their current names, are read from &system.
* variables read on input are copied to internal variables, as in all
  other cases. It is clumsy and I am starting to doubt it will ever be
  useful, but it has to be done in a consistent way.
Note that this may introduce some incompatibilities, especially for users
of modified CP code. If anybody has better ideas, feel free to propose.
If something doesn't work as expected, please let me know.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10426 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-06 15:01:29 +00:00
giannozz a3edf93be9 Obsolete variables for &EE namelist removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10425 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-06 13:13:12 +00:00
ccavazzoni 703def40fc - probably armless inconsistency in allocation size fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10422 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-05 15:40:26 +00:00
ccavazzoni 56816ae662 - BUG Fix: assure that the dimension of the fft buffer are always 
consistent with the all to all. In some weird condition,
  like very odd stick distribution, the all to all could have failed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10421 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-05 15:34:24 +00:00
giannozz 5701f9cb20 New option for Smart Monte Carlo with Langevin dynamics simplified: 
now it is sufficient to specify ion_dynamics='langevin-smc'


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10420 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-05 06:14:53 +00:00
giannozz 679a40635f Minor changes to newly introduce SMC method, for compatibility with the rest 
of the code:
- input variable if_SMC copied to new variable use_SMC (all input variables
  in module input_variables should be copied to other variables, not used 
  directly)
- call to smart_MC moved from run_pwscf into move_ions (seems to me a more
  appropriate place)
Functionalites are not affected (I hope)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10418 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-01 21:01:39 +00:00
ustcscgyer ff4d2eeff7 Smart Monte Carlo algorithm is added to langevin dynamics. 
User can use it by setting "if_SMC=.true." in the ION name card.
Algorithm is described in the reference: R.J.Rossky, JCP, 69, 4628(1978)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10410 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-01 12:27:23 +00:00
robdistasio 5d57b11ec3 Added vdW correction of Tkatchenko-Scheffler (PRL, 102, 073005, (2009)) in CP code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10404 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-26 20:34:54 +00:00
giannozz 46aa2945e1 Added file name in error message of davcio, as suggested by David Strubbe 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10400 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-24 11:51:10 +00:00
giannozz a91b8d7270 BFGS now updates the atomic positions also at the last step. This makes it 
possible to split a structural optimization run into many runs, even one step 
at the time, without any waste of time recalculating scf at the previous last
step. Also, changed some formats that make intel compiler produce annoying
warning messages.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10391 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-17 13:57:21 +00:00
giannozz 79c73ab2ee Moe occurrences of "index" as variable. Please verify if everything is 
still working as expected


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10369 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-08 17:26:55 +00:00
giannozz 857f524175 Bug in exx.f90 (courtesy of Simone Ziraldo): bad array copy if nopool=1, 
plus minor things here and there 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10335 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-25 13:30:44 +00:00
faffinito 2de87117c6 Added ELPA support for complex hermitian matrices 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10331 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-24 06:33:13 +00:00
giannozz 3b629436ca Misleading error message 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10315 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-11 16:48:58 +00:00
giannozz c15acb5030 Printout of XC functional in CP uses the same routine in module "funct" as PW. 
Maybe less nice but accurate and updated. Do not print info on exact exchange
fraction if the latter is zero. Format enlarged.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10309 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-10 12:55:41 +00:00
giannozz 0faa14e6b4 Updated pointer to the DFT-D coefficients, and a note on conversion factors - 
may spare some time in the future


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10308 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-10 11:19:10 +00:00
ferretti da61d8105c cleanup. AF 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10303 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-08 22:45:14 +00:00
dalcorso 68efc97942 Avoid negative values in format when there are more than three angular momenta. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10298 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-04 13:49:32 +00:00
giannozz 3487bacc27 Always set ios in case of error, useless stop command removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10293 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-01 10:33:31 +00:00
pizzi 4da614858f Trying to standardize exit codes, and fixed a bug where MPI_ABORT was being called with the wrong number of arguments 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10291 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-31 16:11:16 +00:00
spigafi 1eee76d920 Stop properly QE-GPU for both serial and parallel calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10290 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-31 10:27:29 +00:00
giannozz 65616d42e4 Format for C_6 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10261 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-20 10:40:23 +00:00
giannozz bbb32fd940 Minor changes: information on task group written at the beginning and 
not once again later; check_stop yields the correct message and not a 
misleading one if stopped by an exit file in the scratch directory


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10257 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-17 10:27:13 +00:00
giannozz c5a8dc3540 Link to "quote" page updated and simplified (the old link is still valid 
but it points to a page on a test web site!)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10256 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-17 07:17:59 +00:00
sjoshua 9d7e462e0e new hybrid functional gau-pbe is added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10228 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-07 11:55:59 +00:00
spigafi 389c0571a2 Toward a easy-to-manage integration of QE and QE-GPU -- __CUDA* macros are used only by QE-GPU. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10198 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-28 13:50:05 +00:00
giannozz 05778aacaf There is no reason to store into a file (or into a buffer) the atomic 
wavefunctions, unit "iunat": they are used only at the end to calculate
forces and stresses with LDA+U. It takes less than no time to re-generate
them on the fly. Unit "iunat" removed everywhere. Also: unit iunatsicwfc
used only in pw2wannier.f90 moved there.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10193 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-26 20:02:37 +00:00
giannozz b98d672271 Forgot to commit a modified module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10183 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-23 07:51:04 +00:00
giannozz 737493573e New copy routine "f_copy" replaces "copy_file" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10113 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-07 16:53:42 +00:00
giannozz 5536e6abea New restart mechanism. When a user request to stop (via the EXIT file or via 
the max_seconds variable or via signals if somebody implements them) is
detected, a restart file is written and the execution stopped. The presence
of a user request is checked in just a few places: after each k-point is
completed (in c_bands) and after each scf step is completed (in electrons). 
Each routine writes and later checks its own small file containing the few 
data needed to restart. Advantage: doesn't require to write tons of data.
Incomplete, may or may not work, many cases unimplemented, etc. etc.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10112 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-07 16:29:01 +00:00
paulatto 99900e84ab Added a small C function to do a binary copy of a file and an interface to call it from fortran 
res = f_copy(source, dest)

returns:
 0 : no error
-1 : cannot open source
-2 : cannot open dest
-3 : error while writing
-4 : disk full while writing




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10111 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-07 15:34:07 +00:00
giannozz ba9d5a1404 check_stop keeps track whether it has already found a stop condition. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10100 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-04 08:43:00 +00:00
giannozz c3220defad More cleanup of units 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10094 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-02 21:11:51 +00:00
giannozz 7d021d091a Further step towards an easier restart: removed unit "iunocc" from global 
variables (only units that are kept open during the run should be global
variables); opening and closing of buffer for temporary data moved out of 
mix_rho. Note that these changes may temporarily break the restart. Also
note that changes in scf_mod may affect noncolinear DFT+U calculations 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10091 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-02 11:42:32 +00:00
giannozz eb816192a8 Added error message 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10062 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-15 14:31:54 +00:00
giannozz 007a1cfcc9 Misspells 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10055 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-12 15:29:17 +00:00
paulatto 0db771c5c1 All c/fortran interfaces replace with iso_c_binding. 
f_mkdir replaced with a more explicit f_mkdir_safe, f_mkdir is now a direct wrapper of the POSIX function.

f_mkdir_safe now checks if a directory exists and is writable before creating it, it will only return error if at the end the directory is not writable
Possible causes: file exists but is not a directory; exists and is a directory, but not owned by the user; broken filesystem; perverted umask

check_tempdir does not change directly, but it benefits from the changes in f_mkdir_safe

parallel_mkdir replaced with check_tempdir where it was necessary



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10052 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-11 10:40:05 +00:00
giannozz 2f1d6fe097 Numeric constant given a name (ry_to_ghz) and moved to constants.f90; 
make.depend updated; misc. minor things


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10015 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 10:03:47 +00:00
dceresoli 71ea6d0905 Module for B-spline interpolation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10005 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-25 13:12:16 +00:00
dalcorso 1c5ee82018 Added the possibility to give a list of q points in phonon input. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9990 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-19 10:35:12 +00:00
giannozz 8d6bdd1d33 Remove blanks at the beginning of directory names. The presence of a white 
space at the beginning of "pseudo_dir" was causing a funny MD5 hash,
because C function fopen didin't like it and couldn't open the file 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9979 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-16 18:02:54 +00:00
giannozz c44dd0535d Further attempt of a I/O cleanup. BEWARE: it may break a number of things. 
1) wfc_dir is always set to something sensible: either its value or tmp_dir
2) files containing wavefunctions and the like in pw.x are stored in wfc_dir,
   always; no need to save, modify, reset tmp_dir
3) with the exception of TDDFPT, all other codes do not read wfc_dir. Thus,
   wfc_dir is set to tmp_dir by read_file(), since in any case it is where 
   it is looking for wavefunctions
4) TDDFPT reads and uses wfc_dir; for the time being, wfc_dir is set to
   either its value or to "undefined", in order to keep compatibility with 
   its usage in TDDFPT. The setting is done AFTER read_file is called
May or may not work. I hope it does.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9965 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-12 16:42:54 +00:00
pizzi 42242d546c Alternate settings for axes (i.e., ibrav < 0) were not correctly saved in the XML 
(note that however these values should not be really used! only the lattice vectors
should be read instead from the XML, because the celldm values stored in the XML are
the ones given in input and not the final ones, in the case of a vc-relax).



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9959 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-11 11:22:30 +00:00
paulatto 370691802e added error message to precente the usage of scatter and gather routines in serial execution as they return uninitiliazed data; this mean that every call to *scatter* and *gather* should be in restricted with a #ifdef __MPI cause. No-brainer serial implementation is discouraged as it is inefficient. 
I've not touched the task-group subroutines (tg_*) as I cannot udnerstand them


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9947 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-06 14:36:05 +00:00
giannozz d02bed64c7 Trying to figure out how to clean up the considerable mess with units ... 
Input is easier: stdin is fixed to 5 and is used only to read from stdin;
if a file is opened, either xml or text, a different unit "qestdin" fixed
to 9 is used. The above applies ONLY to codes reading either the xml input 
file or the namelists+cards; all other read from unit 5 anyway, open unit 5
if reading from file. Shouldn't have any nonlocal consequences hopefully


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9932 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-04 21:42:18 +00:00
giannozz facd90d74b Minor simplification 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9931 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-04 20:55:59 +00:00
giannozz 327e05d4af More unused variables removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9930 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-04 20:27:54 +00:00
giannozz 62583d7f5c 1) NEB (slightly) simplified: there is just one do loop over input files 
2) Flags checking that read_cards has correctly read cards are reset by
   routine performing read, not by NEB: it is more logical and general


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9922 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-03 20:28:53 +00:00
giannozz 1d08c091f0 Oops...leftover prints; make.depend updated; variable lxmlinput is intent(out) 
since its input value is ignored (only its presence is checked)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9920 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-02 21:21:34 +00:00
giannozz 2d58494592 1) Routine "read_input_file" modified so that it accepts the input file name 
as an argument instead of reading it from command line. Input file name is
   read instead from command line at startup by mp_startup. 
2) Removed #ifdef __MPI before mp_startup (command line must be read in serial 
   execution as well)
3) Replaced calls to lower-level routines read_namelists, read_cards etc by a
   call to read_input_file in NEB
4) Unused routines removed
Note that the above changes affect only pw.x, cp.x, neb.x; in all other cases,
mp_startup is not executed in serial case (will be fixed sooner or later) and
the command line is still read (by a different routine) at a later stage.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9919 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-02 21:12:16 +00:00
giannozz d20538674b After recent changes, variable should be initialized or else xml files 
may be ignored


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9915 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-01 12:02:12 +00:00
giannozz 59dd865a3e Cards and namelists in pw and cp are broadcast within an image, not to all 
processors as it is now. Apparently nothing is broken by this change, but
be careful. The logic behind this change is that each image should be able
to read from its own input file.   


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9898 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-30 08:10:30 +00:00
giannozz 957bf3fdff More useless calls (and now useless module) removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9896 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-29 16:55:59 +00:00
giannozz b71b26e9fd Incorrect call in case of problems 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9891 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-29 14:57:36 +00:00
giannozz 6eba93692f Oops ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9887 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-29 11:39:12 +00:00
giannozz c955629ae7 Cleanup of new initialization + restored missing in action ntask_group 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9885 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-29 10:31:17 +00:00
giannozz 4cdd1c74ab Comment updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9879 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-28 17:43:50 +00:00
giannozz aca32a501a Module mp_global split into more modules, one per parallelization level. 
Module mp_global is still there for compatibility and still contains the
routine mp_startup that performs the intialization, but shouldn't be any
longer used in new developments and should be slowly replaced by specific
modules. New module containing command-line options added. Command-line
options are read at the beginning of the run and broadcast to all processors
(there is no guarantee that command-line options cam be accessed by all mpi
 processes). Nothing should be broken by these changes but please verify if
all parallelization levels work (I have limited access to parallel machines
right now)

The reason for these changes, and for those that will come soon, is to make
image parallelization easier (in particular in NEB but also for other cases). 
Right now it is a pain, in part because the initialization is inadequate,
in part because it is never clear who reads/writes what from/to where.
It will take a few weeks before everything converges to a stable state.
Meanwhile, please be patient and fix/report problems.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9876 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-28 09:21:12 +00:00
giannozz 12fc957ee0 Minor cleanup: names in lowercase 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9867 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-26 08:32:01 +00:00
giannozz 2e7ac5706b Misc I/O problems: some versions of gfortran still do not like iargc 
declared as external; a file is accepted as xml if it ends with .xml
or .XML. What is the usage of "attr" by the way?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9865 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-25 13:25:30 +00:00
giannozz f65a9a8684 More cleanup of redundant units etc. I have left in place the possibility 
to open the xml file with a different unit from stdin, but it doesn't seem
to have any usefulness


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9850 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-23 20:33:33 +00:00
giannozz c898bca728 There is no valid reason to keep track of unit numbers for units that 
are opened and closed locally. Only unit numbers for the few files that
are kept open during the run should be stored as global variables.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9849 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-23 18:05:21 +00:00
giannozz 64c1522651 More surprises from read/write: command-line option -i[nput] was read in 
two different ways in two different routines ...


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9838 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-22 20:04:25 +00:00
giannozz 8b4316bdc1 Cleanup of unused variables and routines; some comments updated. 
Note that this comit will break compilation of GWW


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9835 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-22 11:07:54 +00:00
giannozz 652f460dfa There is no reason to have command-line options so looooong. I have introduced 
a few shorthands (-i, -ni, -nk, -nb, -nt, -nd) with obvious meaning and updated
the documentation. The old syntax will still work. Cleanup of routines catching
command-line options. More serious cleanup of the entire stuff is anyway needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9819 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 21:52:32 +00:00
spigafi 54ef322b95 mp_image_global_module.o deprecated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9812 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 15:33:54 +00:00
giannozz 53a26ef521 Cleanup, removal of unused routines, comments added or corrected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9810 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 15:02:11 +00:00
giannozz de90279f2a Initialization of parallel stuff slightly simplified. Routine mp_global_start 
was doing something not really correct: initializing the all-processor group
(mpi_comm_world or whatever it is called) with an image. Now variables root,
world_comm, mpime, nproc are those for the world group and not for an image. 
This has no consequences at all if images are not used. It shouldn't have any
consequences for codes using images as well (neb, ph, gipaw), because those
variables are not used in practise. If it has, the correct way to fix it is to
remove inappropriate usage of those variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9804 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-18 17:59:12 +00:00
pizzi 5021ba39db Fixed the Makefile to update the SVN version number if this changed, and recompile the executables. Should not recompile if the version number is unchanged. Let me know if this has some issue on your platform (hopefully not) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9799 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-18 15:05:20 +00:00
giannozz 9059e5b9fb No reason any longer to have "_new" at the end of "mp_global_start", 
since there is just one such routine


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9793 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-17 20:43:55 +00:00
giannozz f154ffc2fc Cleanup of image-related variables tha should no longer be in PW or CP; 
make.depend updated, added clarification on how to run examples with images


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9782 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-16 12:53:40 +00:00
giannozz e0db87d918 Unused bvariables removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9778 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-16 08:24:35 +00:00
riccardo 560b62dd40 Small bug fix, allocation needed in the new version. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9770 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-13 13:30:51 +00:00
giannozz 4ef88c4f4b When new data is added to the xml data file, the routine that reads the new 
data MUST CHECK IF THESE ARE PRESENT AND PROVIDE DEFAULT VALUES IF NOT,
IN ORDER TO MAINTAIN COMPATIBILITY WITH PREVIOUS VERSIONS OF THE DATA FILE


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9767 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-10 20:13:51 +00:00
giannozz 6dc558d2d6 Subroutine test_input_file converted to function, makes a more careful check 
whether a file is xml or not; cleanup pf neb.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9761 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-08 21:14:37 +00:00
dalcorso 9efbca8672 Small cleanup. The routine can now deal with the case npw=0. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9758 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-07 16:08:03 +00:00
wparker 7ec2f18e31 Added input flag 'lperm' and subroutine 'polar_permittivity' to calculate 
Gamma-point phonon contributions to the dielectric permittivity tensor


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9725 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-19 20:32:32 +00:00
spigafi fb962a34ed Simple adjustment, ELPA like ScaLAPACK. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9720 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-17 07:51:36 +00:00
spigafi f22eeaa326 For benchmark purposes and incremental timing across a single run it is useful to dump intermediate clock values every SCF step and visualize all the clocks in seconds (-D__CLOCK_SECONDS -D__PW_TRACK_ELECTRON_STEPS). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9708 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-13 16:04:15 +00:00
giannozz 54e626cee1 Minor corrections to both documentation and code reading atomic positions 
and cell parameters. Deprecated ways of passing structural data clearly
marked as such.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9700 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-12 11:02:15 +00:00
thonhauser 2466212628 Fixed inconsistencies in comments regarding equation references to the vdW-DF FFT Soler method 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9678 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-29 20:30:38 +00:00
kucukben 5927a3f961 Bug fix for NC pseudos w GIPAW info, for upf version 2 only. 
Pseudo local potential was written/read wrong. 
Many thanks to Andrea Dal Corso for reporting!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9675 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-27 13:57:46 +00:00
kucukben bd4de04b64 Thanks to Andrea Dal Corso, a harmless bug is fixed. 
vlocal_ae and _ps were swapped in read-in, 
but they are only used for EPR calculations, 
which cannot be performed for paw_as_gipaw=.true. anyways.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9673 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-27 11:39:10 +00:00
pizzi efb1aef9b6 Now also the cell parameters are printed in the units given in the input, as it was already happening for the atomic positions. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9662 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-23 10:09:30 +00:00
dalcorso 306a01e3df Added a routine to divide calculations among two communicators and a 
tg_cgather for complex quantities.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9641 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-21 14:55:09 +00:00
dalcorso 9ee6ff61bd stdout unit is flushed before stopping programs. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9638 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-21 14:41:27 +00:00
giannozz 8dcdb59e5d We cannot change the behavior of namelists accepting "!" as comment 
marker, but we can accept "!" as well in CARDS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9636 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-21 13:34:21 +00:00
giannozz 6d32292822 Very funny problem with the random-number generator randy: if incorrectly 
seeded, it could stop with error, or even worse, silently go out of bounds, 
due to a bad check. Apparently bad seeding could happen only under if the
array etime(1:8), used for initial seeding, was set to  nonstandard values.
I am not sure how randy works, so I just fixed the bad check and added
a restriction to seed values that looks to me reasonable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9616 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-11 14:44:36 +00:00
oliviero cce44e0ad8 small change in an Environ keyword for a feature in development 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9603 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-01 14:02:39 +00:00
giannozz e4c817d337 Error message for missing atoms of a species movd to another routine so that 
it stops only CP (it is not needed in all other cases)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9597 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-30 13:07:44 +00:00
giannozz 0d049c24dc Added yet another check on existence of atoms 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9594 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-30 09:19:40 +00:00
giannozz 1a64001afe Removed line that should not have been there 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9586 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-26 12:02:56 +00:00
giannozz 5bcc1cb7b7 I don't see any good reason not to honor the prefix.EXIT file also in 
the temporary directory


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9583 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-26 09:51:54 +00:00
giannozz c3d8d62fff More paranoid checks: CELL_PARAMETER bohr or angstrom incompatible with 
specification of celldm or a


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9581 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-25 19:56:02 +00:00
sclauzer efc5775baa Initial implementation of DFT+U with on-site occupations obtained from pseudopotential projectors (GS&ADC). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9571 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-24 09:35:46 +00:00
spigafi fb8e2c8d84 ELPA v0.2: temporary disabled OpenMP extensions since they were producing crashes on Linux machines, added COPYING/License informations, improved configure (if --without-elpa then the library is not compiled at all). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9564 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-23 11:30:37 +00:00
spigafi b2b24dd848 ELPA library is completely detached from the main code, compiled as external library provided under ./archive/ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9559 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-20 14:56:34 +00:00
sbinnie b9b4a9be8f Small addition to becmod, and some general cleaning of exx.f90. Courtesy of Lorenzo Paulatto. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9549 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-18 14:48:38 +00:00
giannozz e112f7ea32 Workaround for some obscure case of phonon calculations running into 
trouble because the PP file is not where it is expected to be 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9545 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-16 21:08:02 +00:00
paulatto d70e0802d4 minor bugs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9542 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-16 13:13:59 +00:00
spigafi 1d1135b9d8 Workaround to avoid PGI compiler to crash on (some) CRAY machine. This issue was very environment-dependent. Thanks N.Markovskiy (NVIDIA). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9540 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-15 21:23:55 +00:00
dalcorso 9d09092fac The R&G space division written on output updated to the new band_group 
splitting. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9537 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-15 15:24:23 +00:00
dceresoli f651c58175 The Intel compiler has a very informative backtrace routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9535 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-15 10:03:26 +00:00
burak 945731859f Hubbard_J for lda_plus_u_kind=0 is added. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9514 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-10 23:09:08 +00:00
paulatto 6754325b17 Added the possibility to do print backtrace symbols in case of error, 
compile with -D__PTRACE to activate.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9508 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-10 15:58:57 +00:00
sbinnie 8c42e3db5c Commit 9476 failed for certain values of ecutfock. This generalization ensures that the new custom grids will always be distributed as described by stick_owner. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9498 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-09 14:50:59 +00:00
giannozz 0eb7f81280 mp_startup is a wrapper that calls mp_startup_new; mp_global_start removed. 
To be verified, in particular phonon with images.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9495 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-08 16:31:09 +00:00
thonhauser 037654f563 vdW-DF stress reference updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9485 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-06 21:11:41 +00:00
sbinnie f03128fdd0 Small tweak to how the custom grid for EXX is built removes the need to reorder the wavefunction. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9476 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-03 09:37:17 +00:00
giannozz 586c6ed2fc File $outdir/$prefix.EXIT stops the pw.x run after initialization if 
present when the run starts - please try it 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9471 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-02 11:28:26 +00:00
andrei 6cf29353c1 Added lorbm variable in namelist control in input_parameters.f90 
added lorbm variable in read_namelists.f90
added lorbm variable in read_xml_fields.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9465 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-30 15:28:22 +00:00
giannozz b9120808a1 New variable lorbm was missing in input_parameters 
make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9457 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-29 10:57:15 +00:00
giannozz fdea80a4d0 Added #ifdef's to prevent compilation errors in serial case - temporary 
fix


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9454 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-27 08:52:09 +00:00
faffinito d23f5fd30c Implementation of the ELPA library for diagonalization of real matrices. To use ELPA it's necessary to link scalapack. Use with --with-scalapack --with-elpa 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9450 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-26 15:05:22 +00:00
sbinnie e73b7ec0b2 ifdefs added to the reorderwfp_col routine to account for the serial case. Serial compilation of pw.x should now work again. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9449 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-26 10:25:38 +00:00
paulatto 100c9c1ef4 open64 did not like the previous syntax (only when -D__ISO_C_BINDING is used) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9445 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-21 12:37:15 +00:00
sbinnie b19cabaa24 Added P Umari's new re-ordering routine for the reduce grid EXX case. This should scale much better than the previous method. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9444 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-21 10:23:10 +00:00
giannozz 301a86da8c read_rho_xml merged for PW and CP. I haven't tested it for band 
parallelizartion, though, but it should be general


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9436 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-19 11:22:36 +00:00
giannozz 2ca3985458 A few more chenges, mostly aesthetic 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9435 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-19 08:36:08 +00:00
giannozz ed96b21b71 Charge density is no longer read in parallel by different pools - 
not yet the final version, needs to be merged with CP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9434 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-19 08:05:29 +00:00
giannozz 3f2a06d787 Yet another XC glitch fixed (thanks to Guido R.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9423 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-12 11:53:00 +00:00
giannozz 436c072a70 Remove < and > character from input file section when writing pseudopotentials 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9415 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-10 06:04:36 +00:00
giannozz 927dee5d85 Added info about HSE by Fabien Bruneval 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9413 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-08 14:55:08 +00:00
marsamos 31f09febfd added relax cell with constrained area for 2D systems 
contribution from Richards Charles Andrew,
Department of Physics, University of Pretoria
South Africa



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9410 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-05 14:45:57 +00:00
giannozz 5410de220f USEd routine cfft3d never actually used; make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9407 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-31 17:24:49 +00:00
marsamos c36bb052bd changes in version number 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9393 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-29 12:34:41 +00:00
giannozz 929e89efb2 celldm(1) is always set equal to alat, in order to prevent trouble in phonon 
calculations (notably using matydn/dynmat). This is a workaround: the ultimate
solution is to get rid of celldm everywhere except for reading pw.x input.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9389 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-28 15:36:14 +00:00
giannozz 8e6e30e661 Description of XC labels updated to reflect recent changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9382 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 20:48:04 +00:00
riccardo 01a25407ba vdW-DF2 DFT definition corrected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9381 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 11:42:34 +00:00
riccardo 11e6ab0b2a New definition of rPW86 functional, where the LDA part has been removed 
from the GGA definition. The inclusion caused some integration errors



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9380 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 11:14:29 +00:00
dceresoli 72a7216b3c Rstoring the PRIVATE. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9378 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 08:50:56 +00:00
dalcorso 76af544935 Small corrections, mainly misleading routine names in error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9377 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-25 14:16:17 +00:00
dalcorso d703c7eb51 Small correction to error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9374 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 15:16:16 +00:00
dceresoli d11b54f801 write_para has more parameters now. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9373 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 13:41:29 +00:00
oliviero a0f3a87a8b stupid bug in the last commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9371 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 12:53:07 +00:00
oliviero 2cd433200f Modified compute_dipole.f90 to return the diagonal elements of the quadrupole, instead of the trace. 
Modified makov_payne.f90 accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9370 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-24 11:43:54 +00:00
dalcorso 408d910acf Information on the newer parallelization levels saved on file by pw.x. ph.x 
now stops if ntask_groups > 1. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9362 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-23 08:35:26 +00:00
dalcorso 446fb52f8e Small cleanup of the error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9361 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-23 08:16:50 +00:00
oliviero dfe7b47fb3 small modification for consistency, again 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9357 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-21 18:27:47 +00:00
oliviero de884dd168 small modification for consistency with other pieces of code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9350 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-21 12:34:51 +00:00
ccavazzoni ada284e274 - preprocessor directive __LOWMEM substituted by input parameter "memory" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9306 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-15 20:27:24 +00:00
ccavazzoni 8f2af7b2a6 - OpenMP parallelization of array elements rearrangement 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9304 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-15 19:48:23 +00:00
ccavazzoni e9c0710441 - remove conditional compilation pragmas 
- add optional parameters to make ggen working with both local and global sorting.
  In particular:
  if no_global_sort is present (and it is true) G vectors are sorted only locally and not globally.
  In this case no global array should be allocated and sorted (saving memory
  and a lot of computational time for large systems).



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9302 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-15 14:29:43 +00:00
sclauzer 60eb5dbed9 Small fix to input units for external calls of read_namelists 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9296 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-14 12:27:42 +00:00
degironc 1450b6ef2d mxr, the maximum number of lattice vectors contained in a sphere used for 
Grimme's correction is always at least one (the origin).



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9272 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 16:44:57 +00:00
ccavazzoni fd5a97c4bd - adding digits to output formats to avoid *** in very 
large run (above 10K cores)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9264 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 10:52:39 +00:00
oliviero bbbcab0790 small temporary commit on an environ related part 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9256 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-06 08:00:52 +00:00
gborghi 703f80502e fixed a bug in subroutine zrep_matmul_drv, inside 
QE/Modules/ptoolkit.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9251 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-03 12:57:35 +00:00
ccavazzoni 8f45a57cd6 - new ortho row/col communicators to be used 
for lambda/bec linar algebra computations


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9229 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:37:23 +00:00
ccavazzoni 0b568ae27f - moving modules from PW to Modules in order to be used 
in CP as well.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9227 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:35:10 +00:00
giannozz f9a403890f Correction to last commit: rw86 already contains Slater exchange 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9222 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-25 11:38:17 +00:00
giannozz 0acd87f4bb Comments on some recently added functionals corrected and updated, courtesy 
of Michael Sullivan


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9219 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-25 08:02:29 +00:00
giannozz 6eac9125c7 Misspell, removed unused routines, variables nax and nas merged 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9215 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-24 12:23:51 +00:00
giannozz be3290502c New attempt towards a safer mechanism to produce file version.f90 
The previous one was not working in some cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9212 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 16:10:47 +00:00
giannozz c69546aa12 Misspells 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9203 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-19 16:36:01 +00:00
ccavazzoni 30e85de960 - adding new input parameter "memory" in the control namelist 
memory can have three values: small, default, large
          ! if memory = 'small' then QE trys to use (when implemented) algorithms using less memory,
          !                     even if they are slower than the default
          ! if memory = 'large' then QE trys to use (when implemented) algorithms using more memory
          !                     to enhance performance.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9201 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-19 16:31:53 +00:00
giannozz 0db8b460c0 Better-looking error message, pdated version number (again) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9183 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-11 15:14:40 +00:00