giannozz
f5f19028e4
Minor documentation updates
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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
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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.
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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.
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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!
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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
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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
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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
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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
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! 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
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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).
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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
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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.
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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
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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.
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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).
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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
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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
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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
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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
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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!
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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...)
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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
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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.
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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
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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
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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.
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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,
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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
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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
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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..
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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
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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
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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
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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.
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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
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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
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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.
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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.
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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.
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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.
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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.
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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
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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.
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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.
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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.
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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.
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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
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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].
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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
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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