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11516 Commits

Author SHA1 Message Date
giannozz f5f19028e4 Minor documentation updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12298 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-11 17:55:42 +00:00
degironc d7e9274e82 cleanup of commented debubbing printouts 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12297 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-11 16:19:09 +00:00
degironc 4bd82d234d phonon with vdW-DF/vdw-DF2/rVV10 added. 
make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12296 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-11 15:40:37 +00:00
sponce 66d5249768 Restructuration of the Eliashberg part (Roxana) + debug memory optimization. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12295 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-11 10:52:19 +00:00
timrov 63376b343b Added a missing part in the routine setup_alpha_pv.f90, which was taken from PH. This was a bug for metals (because one variable was not set up, i.e. emax), which I introduced by mistake a few weeks ago while moving some parts of the PH code to LR_Modules. Sorry about this! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12293 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-11 09:12:52 +00:00
giannozz baaa62ae0a Configure modified so that it produces a file include/configure.h with 
compilation info - borrowed from WanT. Not yet used anywhere, though, 
but it could be easily included and reprinted at startup.

EVERYBODY PLEASE CHECK include/defs.h.README FOR COMPLETENESS AND CORRECTNESS! 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12292 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-10 16:34:50 +00:00
ccavazzoni 99275d2569 - small optimization for task group 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12291 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-09 15:01:59 +00:00
ccavazzoni 2b0e2ad3a7 - use serial 3DFFT driver when bands are "rotated" so that 
each task has a complete single orbital



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12290 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-08 09:23:27 +00:00
ccavazzoni f43ea25df1 ! this subroutine copy sticks stored in 1D array into the 3D array 
! to be used with 3D FFT.
  ! This is meant for the use of 3D scalar FFT in parallel build
  ! once the data have been "rotated" to have a single band in a single task



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12289 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-08 09:21:11 +00:00
giannozz 0c4e5b97a1 Changes by Guido Fratesi to sumpdos.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12288 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-07 20:12:54 +00:00
aoterodelaroza 7f1a6fe58d pp.x writes the all-electron density (core+valence) with plot_num=21 (PAW only). 
The all-electron (core+valence) charge density is used in some
post-processing tasks, notably, the calculation of atomic properties
using Bader's atoms in molecules theory. This change introduces
plot_num=21 to write a cube file containing the reconstructed
all-electron density in PAW calculations.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12287 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-07 17:17:53 +00:00
giannozz 3c5e774079 Misc changes for NAG compiler, by Samuel, plus make.depend update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12286 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-06 16:41:55 +00:00
ccavazzoni a21ebee895 - openmp parallelism with openmp tasks. 
This parallelize only the loop over task groups, 
  but it is more efficient than parallel do construct.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12285 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-06 16:14:32 +00:00
timrov 0e378995a7 Minor changes: update and correct some comments in TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12284 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-06 10:38:04 +00:00
sponce 1940fa086e Debug issue in sequential. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12283 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-05 16:58:42 +00:00
sponce 1548852798 Memory optimization when etf_mem = .false. as well as small debug in eliashberg part (Roxana). 
Non-collective mpi routines had to be used in order to be non-blocking. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12282 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-05 11:45:43 +00:00
giannozz a8affc4406 Reference to unused variable "modenum" removed. This "modenum" variable is 
misplaced: it shouldn't stay in control_flags


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12281 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-05 08:07:33 +00:00
giannozz 7eb217920a This prevents trouble if the optional variable is not there 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12280 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-05 07:56:28 +00:00
faffinito 3a9db23af2 Fixed a small bug of consistency in the function qexml_write_xc that prevented the compilation; it should be furtherly checked 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12279 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-05 07:42:15 +00:00
degironc a2ede6d760 qexml.f90/pw_restart.f90 : saves/reads variable acfdt_in_pw which is set by default 
to .false. in acfdt_in_pw.f90.

wfcinit.f90  checks whether wfc unit is open before reading. if not opens it and 
closes it after reading. ie: the status of the unit is the same as it was originally.
 
makedeps.sh updated for ACFDT/src directory

all these changes should be harmless unless one plays with acfdt_in_pw 




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12278 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-04 20:16:41 +00:00
giannozz 0f88b7d79a Added example for DFT+D (Grimme) - no warranty! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12277 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-04 20:04:37 +00:00
ccavazzoni 1efbb632c8 - some fix for __NEW_DISTRO only (dependent module in the same file need to be defined before use, with some compiler...) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12276 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-04 15:53:42 +00:00
giannozz 78830ab2c8 Neither OpenMP nor MPI was properly working in the routine just added. The 
latter was actually a pre-existing bug: some variables related to the 
treatment of van der Waals interactions were neither set nor properly 
broadcast. Not a big deal until the day you want to use them.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12275 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-02 07:44:22 +00:00
giannozz 92564d98a4 Phonons with DFT+D2. May or may not work. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12274 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-02 06:43:47 +00:00
giannozz 2dd49d7842 Minor documentation updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12273 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-01 12:39:20 +00:00
ccavazzoni 5852cc814c - pw band parallelization is working properly only if diagonalization group is 
generated from the band group, and not from the pool group.
  In general we need to review the band parallelization in PW, and its consequences,
  before the next release.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12272 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-01 12:29:25 +00:00
ccavazzoni f19229a217 - adding one parameter to sticks_dist call. 
Why fft_custom is still there?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12271 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-31 09:31:24 +00:00
ccavazzoni 6adc76e45b - adding alternative block-like data distribution for the FFT, 
can be compiled with macro __NEW_DISTRO
  (contributed by Eric Pascolo)
  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12270 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-31 09:29:50 +00:00
faffinito f615b127f7 Fixed a small bug in temporization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12269 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-31 08:23:57 +00:00
faffinito cb8cda54e7 Slight improvement in the temporization of the different stages 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12268 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-30 15:01:05 +00:00
ccavazzoni 6ab6d4765f - call to init_diag made more clear, hopefully.. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12267 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-29 21:26:11 +00:00
giannozz 7759830031 Miscellaneous documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12266 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-29 16:14:17 +00:00
spigafi 5365327e70 Fix dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12265 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-26 14:45:06 +00:00
spigafi fb3fadb63a Updated dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12264 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-26 13:05:19 +00:00
spigafi 3a804237ac Some builds of Intel 16.x have problems (compiler crashes) compiling with OpenMP support. A temporary guard is added. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12263 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 22:55:34 +00:00
spigafi 0222214f42 Compile GWL in serial and parallel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12262 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 22:29:49 +00:00
spigafi 0b5fe10cd4 Correct data-structure name -- please check it is correct 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12261 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 22:29:11 +00:00
puma 1f34217c75 Removed dependence on PHonon/Gamma and PP/src. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12260 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 15:22:05 +00:00
puma 7a3996b2ef xsf.f90 moved here. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12259 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 15:04:48 +00:00
puma a6cca5800c xsf.f90 moved to Modules. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12258 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 15:03:22 +00:00
puma 686728e320 Moved from PP/src. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12257 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 15:02:22 +00:00
puma 1af89e3aff File moved to Modules. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12256 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 15:01:38 +00:00
puma 3e28bd4e47 pw_dot.f90 and zvscal.f90 moved to Modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12255 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 14:50:19 +00:00
puma dc3db3ce99 Moved pw_dot.f90 and zvscal.f90 here. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12254 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 14:46:01 +00:00
puma 9e864e77ee Moved here. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12253 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 14:43:57 +00:00
puma c55053d511 Moved to Modules. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12252 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 14:43:18 +00:00
puma ef3c0bbd86 Moved here. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12251 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 14:42:17 +00:00
puma 8168ed9c0b File move to Modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12250 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 14:41:35 +00:00
sponce a2403c7809 New MgB2 example [tutorial]. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12249 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 12:14:22 +00:00
giannozz bfd24e364a Script updated to include EPW; PlotPhon and QHA ot in PHOnon 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12248 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-24 20:57:18 +00:00