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90 Commits

Author SHA1 Message Date
obm 4c68c2e643 Medium: After head.x started working, I noticed I made some mistakes with the directories (forgot _ph0 from phonon code) 
Minor: Default values for outdir and prefix added 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10773 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-26 18:15:50 +00:00
obm c99d6299b0 Medium: GWL did not work if outdir was set in PW. This is a simple workaround. Probably someone should recode to integrate diropn for compatibility reasons. 
Note: I'll be working to clean GWL a little bit in the following weeks, to see if implementing some tasks I've been asked are feasible or not. Please forward me any other
tests for this code, so that I can implement a daily test  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10769 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-26 10:03:59 +00:00
giannozz 2d8c6e8ad7 Ooops...missing comma 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10647 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-23 14:35:45 +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 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 f254b4b392 More minor fixes from Axel for windows build 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10581 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-06 07:28:49 +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
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
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 1976e0715c Removal of tabulators. There are many more in iotk and QHA, though 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10525 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 12:59:30 +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
puma 46dca0cbd2 Added default choice for tau for a given omega. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10509 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-04 13:40:04 +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
ccavazzoni 8b9c1a54d0 - more Axel patches for LAMMPS and QE integration 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10493 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-27 14:37:51 +00:00
ccavazzoni eecbee88ad adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10488 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:50:15 +00:00
ccavazzoni bb7e1f89f1 - 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@10481 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 15:48:24 +00:00
giannozz e0086b6882 The IFLAGS variable is set in make.sys to a value that works if sources are 
one directory down, not two directories down. Now it is explicitly set to
something (hopefully) appropriate everywhere. Note that include/f_defs.h 
is obsolete and shouldn't be included (it is still in GWW and TDDFPT).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10446 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-26 16:36:27 +00:00
giannozz 035a5a2395 GWL now compiles in serial as well, but no warranty it works in serial 
(I don't think it does); make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10412 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-01 15:43:43 +00:00
puma d8b73a2dab Old stuff eliminated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10350 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 16:45:39 +00:00
puma c0e0cfefa4 New files included. 
PU


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10349 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 16:43:54 +00:00
puma 749d527596 Also gww goes Lanczos. 
PU


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10348 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 16:30:12 +00:00
giannozz 4de42518ea No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8572 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-02 22:12:26 +00:00
giannozz aec3ca4aaa "informations" => "information" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8402 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-07 20:52:41 +00:00
giannozz ce42f66efa Some compilers do not like a**b if a and b are real and a is negative 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7722 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 14:34:30 +00:00
puma 82a3bc6b53 Minor bugs detected and corrected. PU 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7415 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-18 15:07:47 +00:00
giannozz 5438b489fa Startup routines mp_start and mp_env merged into one 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7409 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-17 21:05:54 +00:00
giannozz 473a19205a All references to EE/ subdirectory and to libraries in Multigrid/ removed. 
Calls to variables and routines in EE/ commented, for the time being.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-18 15:49:00 +00:00
giannozz d0fd7b19c6 More cft3/cft3s => fwfft/invfft unification 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7045 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 03:24:58 +00:00
marsamos b4437eeffb error in array boundaries tf%weights_time(-tf%n:-1) and not -tf%n:1 most probably. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6701 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-03 12:53:20 +00:00
marsamos eacd80eb01 Modified input_gw.f90 io error when compiling with debug flags due 
to strange input handling. Now coherent with the rest of QE.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6700 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-03 12:50:57 +00:00
nn245 d85ca20874 Some cleanup to simplify machine-parsing (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6580 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-31 10:04:40 +00:00
giannozz f0fc81c48e programs started with mp_global_start should end with mp_global_end. Not a 
big deal: it avoids leaving allocated object at stop


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6451 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-25 20:03:07 +00:00
giannozz 200a7ed1a6 Removed a few tabulators - there shouldn't be any in the code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6424 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-17 04:47:29 +00:00
giannozz c22a10cc2f All makefiles simplified, make.depend updated, fixed an inconsistency in 
XSpectra coming from recent changes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6379 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-09 15:21:51 +00:00
giannozz 90a501d84e variables ortho_para and use_task_group moved from control_flags to 
mp_global, which seems to me a more appropriate place. Many changes
but little stuff. Hopefully harmful, but no guarantee: please check!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6122 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-09 16:07:19 +00:00
giannozz 5d4372e58a Cleanup: gfortran hacks split into __GFORTRAN (for bugs) and __STD_F95 
(for what is not a bug but a feature of standard f95: no allocatable arrays
in derived types); GWW made gfortran-compatible (#endif something is also
not standard ; removed unused allocate_bec and deallocate_bec; make.depend,
configure, doc updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5970 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-25 14:05:11 +00:00
marsamos 0dd8260954 Change temporarly GWW Makefiles for IFLAGS stuff 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5841 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-07 14:05:54 +00:00
marsamos b86e986633 commit make.depend from subdir gww 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5829 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-07 11:45:10 +00:00
marsamos 7f2d29f591 step-by-step adding GWW subdir and files. Now files from subdir gww 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5828 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-07 11:40:59 +00:00