594ed5ac91
MPI communicator update - more wil; be needed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10879 c92efa57-630b-4861-b058-cf58834340f0
2014-04-14 14:59:38 +00:00
e9293bffd7
Updates to version number in preparation of next release
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10860 c92efa57-630b-4861-b058-cf58834340f0
2014-04-09 08:41:02 +00:00
b95d77d6c7
First attempt to include new functionals contributed by Ikutaro Hamada.
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If I understand correctly: vdw-DF4 and optB86b-vdW are the same; there
are two implementations of Becke 86, one in b86b and one in becke86b;
two implementation of optimized Becke 86, one in pbex and one in b86b.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10838 c92efa57-630b-4861-b058-cf58834340f0
2014-04-02 16:21:34 +00:00
f42a0d62ea
autoconfigure run
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10691 c92efa57-630b-4861-b058-cf58834340f0
2014-01-23 10:43:29 +00:00
5fd38921a8
Instructions added on how to open a new project
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10681 c92efa57-630b-4861-b058-cf58834340f0
2014-01-13 08:59:09 +00:00
0a56d290f8
Minor updates to documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10678 c92efa57-630b-4861-b058-cf58834340f0
2014-01-12 18:20:41 +00:00
a6a7d0f593
Added usefullink
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10636 c92efa57-630b-4861-b058-cf58834340f0
2013-12-12 14:22:13 +00:00
6fbb3bc62d
Tkatchenko-Scheffler in PW as well. Will likely need some more tweaking
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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
bccd138224
Minor updates and cleanup
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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
cd1a777e45
Compilation problem: line exceeding 132 characters
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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
7c01062ba0
Final (?) set of changes to the build system, especially for Windows (Axel)
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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
3b294825c2
Added new vdw-DF functionals, labelled vdw-DF3 and vdW-DF4, by Klimes et al.
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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
daf4539446
Documentation updated (just a little bit)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10578 c92efa57-630b-4861-b058-cf58834340f0
2013-11-05 14:46:31 +00:00
dedb85e8b9
Release notes updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10519 c92efa57-630b-4861-b058-cf58834340f0
2013-10-08 12:23:25 +00:00
eabe3e24e0
Documentation on installation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10510 c92efa57-630b-4861-b058-cf58834340f0
2013-10-05 15:51:56 +00:00
6bce131a34
Report MPI changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10506 c92efa57-630b-4861-b058-cf58834340f0
2013-10-03 14:07:13 +00:00
b991e3fee6
Minor update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10497 c92efa57-630b-4861-b058-cf58834340f0
2013-09-28 12:54:48 +00:00
fe6af24a62
Small change to the text.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10492 c92efa57-630b-4861-b058-cf58834340f0
2013-09-27 13:30:02 +00:00
a0e240813d
Support for Brillouin zone labels extended to the matdyn.x code.
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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
8b5903aa4f
Documentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10476 c92efa57-630b-4861-b058-cf58834340f0
2013-09-23 13:53:48 +00:00
37348e371a
Added a few remarks to documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10471 c92efa57-630b-4861-b058-cf58834340f0
2013-09-23 09:20:47 +00:00
d4281900ac
A few comments
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10468 c92efa57-630b-4861-b058-cf58834340f0
2013-09-22 08:59:30 +00:00
4722bfe0eb
Added partial support to the use of k points label in the Brillouin zone.
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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
7f1fd199fc
Minor additions
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10462 c92efa57-630b-4861-b058-cf58834340f0
2013-09-20 20:14:03 +00:00
9b7486f35d
Added instructions on how to monitor bug reports (it isn't done by default)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10460 c92efa57-630b-4861-b058-cf58834340f0
2013-09-19 14:11:06 +00:00
6d6e8ccaff
References, release note and credit for last addition
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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
b2a9bf931b
One more Makefile updated, minor release-notes update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10447 c92efa57-630b-4861-b058-cf58834340f0
2013-08-26 16:43:58 +00:00
a6a83aff18
Harmonization of Tkachenko-Scheffler VdW correction with existing Grimme
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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
7f92926bec
Missing mirror symmetry: left and right are not the same
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10423 c92efa57-630b-4861-b058-cf58834340f0
2013-08-06 08:14:09 +00:00
8d7a616789
Documentation updated with latest developments
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10419 c92efa57-630b-4861-b058-cf58834340f0
2013-08-02 19:17:55 +00:00
644ebf623e
More explicit statement on programming style in parallel (PLEASE TAKE NOTE),
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release notes updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10417 c92efa57-630b-4861-b058-cf58834340f0
2013-08-01 16:14:44 +00:00
8c2b291e1a
Updates to the documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10402 c92efa57-630b-4861-b058-cf58834340f0
2013-07-26 10:00:03 +00:00
0fd441c2e8
Restart wasn't working any longer in some special cases
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10390 c92efa57-630b-4861-b058-cf58834340f0
2013-07-17 13:07:22 +00:00
a32db1fb47
Makefile's for PW slightly simplified. It looks like the test on $(MAKE) is
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not done in many places, so apparently it is no longer needed, since nobody
has complained since years about Makefile's not working on any machine
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10375 c92efa57-630b-4861-b058-cf58834340f0
2013-07-11 12:59:53 +00:00
49bb302e0d
Incorrect initialization of the charge density for pseudopotentials not
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containing atomic wavefunction information - I think this is not yet the
correct version, though, because elements that do not correspond to a point
in real space should not be initialized
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10366 c92efa57-630b-4861-b058-cf58834340f0
2013-07-08 16:21:38 +00:00
a49016c1a7
MInor updates to the developer's manual
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10299 c92efa57-630b-4861-b058-cf58834340f0
2013-06-04 17:50:59 +00:00
990aa1ff86
Ported some stuff from slides to the developers manual
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10289 c92efa57-630b-4861-b058-cf58834340f0
2013-05-30 20:57:37 +00:00
e05daea3af
Some more additions to the developer manual; bad parenthesis fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10283 c92efa57-630b-4861-b058-cf58834340f0
2013-05-28 17:06:34 +00:00
281f485640
Some updates to the developer guide
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10281 c92efa57-630b-4861-b058-cf58834340f0
2013-05-27 17:08:19 +00:00
8b63a2660a
Release Notes cleaned up and updated.a
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I guess I should remind everybody to do the same when something new is
added to the code, but I am not doing it since it is a waste of time.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10267 c92efa57-630b-4861-b058-cf58834340f0
2013-05-23 08:50:13 +00:00
5bfe5846f0
Some links updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10255 c92efa57-630b-4861-b058-cf58834340f0
2013-05-16 19:32:20 +00:00
cb869d6303
Release notes updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10234 c92efa57-630b-4861-b058-cf58834340f0
2013-05-08 10:35:54 +00:00
d6f0c24900
Variable "swfcatom" moved out of module "ldaU" into module "basis". The
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latter moved to a separate file called "atomic_wfc_mod.f90". It is slightly
confusing right now but it will be cleaned up later. No real changes.
More OpenMP parallelization of Hubbard force calculation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10209 c92efa57-630b-4861-b058-cf58834340f0
2013-04-30 18:09:31 +00:00
ea3b7e0d3a
Added some info on new restart mechanism
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10153 c92efa57-630b-4861-b058-cf58834340f0
2013-04-15 08:45:42 +00:00
ece04e8812
Updated relese-notes for subdirectory FD in PHonon: Calculation of phonon dispersions using the finite displacements supercell approach
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10136 c92efa57-630b-4861-b058-cf58834340f0
2013-04-09 19:11:58 +00:00
ba5770a815
Updated with latest bug found
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10132 c92efa57-630b-4861-b058-cf58834340f0
2013-04-09 18:03:33 +00:00
5536e6abea
New restart mechanism. When a user request to stop (via the EXIT file or via
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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
14f86f7cdf
RAM buffers extended to atomic wavefunctions and to other wavefunction arrays
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used in DFT+U and in electric-field calculations. The few tests I made seem to
work.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10075 c92efa57-630b-4861-b058-cf58834340f0
2013-03-21 15:44:29 +00:00
2a4b284d07
Changed the "open_buffer" call. It is no longer needed to specify the
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maximum number of record. Better to specify with a flag if writing to a
RAM buffer than using tricks such as negative units. BEWARE: may break
things *but it shouldn't)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10056 c92efa57-630b-4861-b058-cf58834340f0
2013-03-13 21:17:31 +00:00
2f1d6fe097
Numeric constant given a name (ry_to_ghz) and moved to constants.f90;
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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
giannozz