05e60f162c
Stupid bug with startingwfc='file' and wf_collect=.true. - yet another case in
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which a useless check may become harmful. Thanks to Jia Chen.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12913 c92efa57-630b-4861-b058-cf58834340f0
2016-09-05 08:19:59 +00:00
2a317b44e8
Entry about QE-GPU
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12899 c92efa57-630b-4861-b058-cf58834340f0
2016-09-01 10:31:08 +00:00
22848786c6
Updated i-PI interface, minimal documentation, updates to make.depend files
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12852 c92efa57-630b-4861-b058-cf58834340f0
2016-08-26 16:08:25 +00:00
7ce7d161bf
Makefile simplification: TOPDIR is used to define the same LIBOBJS everywhere.
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In case of trouble, see instruction in the make.inc file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12840 c92efa57-630b-4861-b058-cf58834340f0
2016-08-25 19:27:31 +00:00
b83a89f58d
NEB wasn't recognizing perfectly valid input data if a white space was present
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at the beginning of the line! release-notes updated with EPW stuff
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12817 c92efa57-630b-4861-b058-cf58834340f0
2016-08-20 14:51:13 +00:00
c005d7465b
Added support for newer GTH pseudopotentials, thanks (once more) to Sebastiano
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Caravati. Minor documentation updates.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12810 c92efa57-630b-4861-b058-cf58834340f0
2016-08-19 15:56:23 +00:00
b9c8267065
Reshuffling of initialization routines: call to data_structure extracted from
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allocate_fft. The reason is to move the printout of summary and of the memory
report before allocation f large arrays starts. Nothing should change apart
from minor details in the memory report. Please let me know if there are
problems in some specific cases - PG
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12681 c92efa57-630b-4861-b058-cf58834340f0
2016-08-08 13:01:39 +00:00
1f35f5dc8b
Variables iunigk and igk deleted from global variables. Beware: may break some
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codes that rely on them.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12674 c92efa57-630b-4861-b058-cf58834340f0
2016-08-07 13:33:29 +00:00
61f2b8811b
reformatting
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12660 c92efa57-630b-4861-b058-cf58834340f0
2016-08-04 09:18:16 +00:00
4627f7e55b
Fixed a bug in turboTDDFT which was appearing if empty states were also computed.
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This bug is related to the variable nwordwfc, which depends on the number of bands.
In turboTDDFT if empty states are computed (which is not needed for turbo_lanczos.x, but allowed,
and in fact the code will simply skip empty states), the global variable nbnd is set equal to
nbnd_occ, i.e. only occupied bands (this is not my idea), which is bad, because global
variables should not change their values. Due to such a confusion, I introduced this bug
some time ago. Now this is fixed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12603 c92efa57-630b-4861-b058-cf58834340f0
2016-07-22 13:36:45 +00:00
ecc67b8508
flib/ is no more: documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12586 c92efa57-630b-4861-b058-cf58834340f0
2016-07-19 16:18:04 +00:00
e2dc46af1d
Support for GTH pseudpotentials in the phonon code was missing (courtesy
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Sebastiano Caravati)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12585 c92efa57-630b-4861-b058-cf58834340f0
2016-07-19 16:07:13 +00:00
848002fe58
Short and likely wrong summery of useful git commands added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12565 c92efa57-630b-4861-b058-cf58834340f0
2016-07-06 14:45:14 +00:00
fe6069c038
Lin Lin's ACE (Adaptively Compressed Exchange) for hybrid functionals,
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as implemente dby Ivan Carnimeo. Still experimental but it seems to work
nicely (USPP not tested). To be activated using -D__EXX_ACE.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12554 c92efa57-630b-4861-b058-cf58834340f0
2016-07-01 13:24:48 +00:00
02ce4df8d6
make.sys => make.inc. All other codes using make.sys should modify their build
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mechanism accordingly.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12539 c92efa57-630b-4861-b058-cf58834340f0
2016-06-25 07:26:50 +00:00
da6da1b0b9
Missing acknowledgments added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12496 c92efa57-630b-4861-b058-cf58834340f0
2016-06-14 16:28:13 +00:00
18e955a3f4
More removal of I/O of igk indices. File is still written but no longer read,
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with few exceptions. Complete removal when new version of D3 is available.
Comit message of previous commit by Iurii blocked due to its size:
1) TDDFPT + hybrids must be used with d0psi_rs=.true.
(treatment of the dipole in the real space).
This is explained in Ge et al., CPC 185, 2080 (2014).
Upgrading the examples and putting a warning in the code.
2) In my last commit (r12487) I wrote a misleading comment:
instead of igk(1:3) and igk_k(1:3,ik) there is of course
igk(ig) and igk_k(ig,ik), where ig runs over G vectors.
In the code everything is fine (only the comment was wrong).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12490 c92efa57-630b-4861-b058-cf58834340f0
2016-06-13 12:20:41 +00:00
56817ff93f
More cleanup of k+G indices: almost all occurrences of k-point dependent "igk"
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variables deleted; almost all occurrences of "npw" made local (PW and PP only)
Variable "current_k" must be set before calling h_psi (as before, although it
was used only in some cases). All changes should be safe, but testing of PP
and PH is very limited.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12428 c92efa57-630b-4861-b058-cf58834340f0
2016-05-23 16:00:53 +00:00
c63cd1e9cb
Incorrect labels for some Wyckoff positions for group 138, origin_choice=2
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(courtesy Marton Voros)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12426 c92efa57-630b-4861-b058-cf58834340f0
2016-05-19 19:23:09 +00:00
d70bae904b
Updates to documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12405 c92efa57-630b-4861-b058-cf58834340f0
2016-05-13 16:10:26 +00:00
dd26339de7
Yet another bug in dynamical matrix writing in Gamma-only phonon code
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12396 c92efa57-630b-4861-b058-cf58834340f0
2016-05-09 06:02:50 +00:00
648394f860
Format of the dynamical matrix in PHCG was incomplete if ibrav=0
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12367 c92efa57-630b-4861-b058-cf58834340f0
2016-04-28 07:29:13 +00:00
11988c7662
Bug in projwfc.x for noncolinear case: recent indexing change from igk to
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igk_k had been forgotten - courtesy of Mitsuaki Kawamura
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12366 c92efa57-630b-4861-b058-cf58834340f0
2016-04-27 17:12:25 +00:00
bcafbbd155
Added forgotten mention of EPW, removed obsolete mention of AIX
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12362 c92efa57-630b-4861-b058-cf58834340f0
2016-04-26 12:58:09 +00:00
02331b28b7
Update version number in the documentation. I always forget to do it... do it now instead of at the last moment
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12360 c92efa57-630b-4861-b058-cf58834340f0
2016-04-25 20:40:08 +00:00
4ebe8c630d
Minor changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12346 c92efa57-630b-4861-b058-cf58834340f0
2016-04-24 17:10:11 +00:00
86bb5bd49a
Minor changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12345 c92efa57-630b-4861-b058-cf58834340f0
2016-04-24 14:52:01 +00:00
844264264d
More documentation updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12337 c92efa57-630b-4861-b058-cf58834340f0
2016-04-22 16:38:21 +00:00
e94ed4d517
Bug in Raman fixed, misc documentation updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12334 c92efa57-630b-4861-b058-cf58834340f0
2016-04-22 12:51:16 +00:00
52151050a9
Support for Hardware Performance Monitor for SP machines is obsolete
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12331 c92efa57-630b-4861-b058-cf58834340f0
2016-04-22 06:30:45 +00:00
78f0bacde4
Old-style tests deleted
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12330 c92efa57-630b-4861-b058-cf58834340f0
2016-04-22 06:22:52 +00:00
3f31ca99e7
Some updates to the user guide, notably for FFT libraries. NOTE: documentation
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on supported FFT libraries should be moved into doc of FFTXlib in my opinion.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12323 c92efa57-630b-4861-b058-cf58834340f0
2016-04-21 08:31:27 +00:00
579395889b
Misspell
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12320 c92efa57-630b-4861-b058-cf58834340f0
2016-04-20 17:49:11 +00:00
719524eab9
Minor updates to documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12318 c92efa57-630b-4861-b058-cf58834340f0
2016-04-20 13:33:31 +00:00
28bb0dbebc
First set of updates to the developer's manual
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12309 c92efa57-630b-4861-b058-cf58834340f0
2016-04-14 20:35:42 +00:00
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
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
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
139301a88c
Minor documentation updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12239 c92efa57-630b-4861-b058-cf58834340f0
2016-03-23 11:04:12 +00:00
01bf571bd4
The TDDFPT module is no longer dependent on PHonon. All the dependencies were moved to LR_Modules.
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Further reunification of TDDFPT with the routines in LR_Modules can and should be done.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12183 c92efa57-630b-4861-b058-cf58834340f0
2016-02-28 15:47:13 +00:00
0f2a35bcd8
release-notes updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12161 c92efa57-630b-4861-b058-cf58834340f0
2016-02-26 16:15:57 +00:00
01317263f9
Minor documentation updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12137 c92efa57-630b-4861-b058-cf58834340f0
2016-02-15 15:33:36 +00:00
56e35494d4
Minor documentation updates and fixes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12093 c92efa57-630b-4861-b058-cf58834340f0
2016-02-03 10:06:06 +00:00
37a161e9c6
Minor documentation updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12084 c92efa57-630b-4861-b058-cf58834340f0
2016-01-30 21:54:15 +00:00
0fe3beb0d2
Minor documentatiojn updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12079 c92efa57-630b-4861-b058-cf58834340f0
2016-01-28 13:00:19 +00:00
d53656bcf0
generate_vdW_kernel was crashing in parallel on more than 210 processors
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(where 210 is teh default number of different q_i and q_j pairs)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12077 c92efa57-630b-4861-b058-cf58834340f0
2016-01-27 17:24:44 +00:00
472486bae8
Let us finish the job
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12073 c92efa57-630b-4861-b058-cf58834340f0
2016-01-26 12:57:52 +00:00
daf6c829e0
Obsolescent routine "bachel" moved from flib/ to the only place where it is
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used. I plan to merge flib/ into Modules/ since there is no valid reason any
longer to have two distinct directories
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12065 c92efa57-630b-4861-b058-cf58834340f0
2016-01-24 09:51:46 +00:00
77c4735451
User guide wasn't compiling any longer; minor updates to developer guide
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12051 c92efa57-630b-4861-b058-cf58834340f0
2016-01-23 09:53:28 +00:00
71e15d5978
Small notes on recent developments
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12013 c92efa57-630b-4861-b058-cf58834340f0
2016-01-19 15:39:23 +00:00
giannozz