a4837f7be2
Addition to acknowledgments
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8858 c92efa57-630b-4861-b058-cf58834340f0
2012-04-05 15:28:24 +00:00
509a845418
FFT from ACML removed (were not working any longer and have never been
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really useful anyway); -D__ACML remved as well, documentation updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8795 c92efa57-630b-4861-b058-cf58834340f0
2012-03-17 15:26:26 +00:00
4a6d178834
Misspells + minor updates to release-notes (including one announced but not
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yet committed fit)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8788 c92efa57-630b-4861-b058-cf58834340f0
2012-03-14 20:10:06 +00:00
e7b4927ce4
Genera QE user guide updated: removed part on performances that better fits the PWscf user guide
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8766 c92efa57-630b-4861-b058-cf58834340f0
2012-03-10 15:40:08 +00:00
7c7b785364
Coommunicators in mix_pot reverted to previous value; mix_pot is
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actually used only in phonon so it can stay there. Makefiles and
make.depend update
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8706 c92efa57-630b-4861-b058-cf58834340f0
2012-02-22 14:50:25 +00:00
56b0ca1402
Cleanup of the "divide" routine. I also change the order of arguments
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so that input variables come first, output variables last. Minor
documentatin updates
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8697 c92efa57-630b-4861-b058-cf58834340f0
2012-02-20 15:47:33 +00:00
bc4eaadeea
Minor additions to the developers guide
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8675 c92efa57-630b-4861-b058-cf58834340f0
2012-02-17 15:59:26 +00:00
d1057f2a67
Fixed a minor bug in fhi2upf.f90 and a very serious bug in PW91
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8650 c92efa57-630b-4861-b058-cf58834340f0
2012-02-15 09:03:10 +00:00
57cc1f013f
More user guide and examples updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8633 c92efa57-630b-4861-b058-cf58834340f0
2012-02-13 20:28:38 +00:00
01cb8e213b
General user guide almost ready
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8619 c92efa57-630b-4861-b058-cf58834340f0
2012-02-13 11:36:34 +00:00
5aa165020c
Documentation pdates after removal of -DEXX
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8566 c92efa57-630b-4861-b058-cf58834340f0
2012-02-01 21:37:29 +00:00
4379423a71
Some more updates to the user guides
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8562 c92efa57-630b-4861-b058-cf58834340f0
2012-01-30 22:12:32 +00:00
85327cc836
More updates; sections between ***** should be checked and revised
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8556 c92efa57-630b-4861-b058-cf58834340f0
2012-01-30 12:48:44 +00:00
70ba4531fc
More updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8552 c92efa57-630b-4861-b058-cf58834340f0
2012-01-30 08:50:02 +00:00
233ee84928
More user-guide redistribution
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8549 c92efa57-630b-4861-b058-cf58834340f0
2012-01-29 11:25:11 +00:00
8e90f10e0c
Trying to re-organize a single user guide into many of them
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8548 c92efa57-630b-4861-b058-cf58834340f0
2012-01-28 22:14:13 +00:00
5d78fbdcec
Misc updates to documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8547 c92efa57-630b-4861-b058-cf58834340f0
2012-01-28 21:12:47 +00:00
9fe073cb8f
release note updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8537 c92efa57-630b-4861-b058-cf58834340f0
2012-01-27 16:00:58 +00:00
9553810367
Namelist names changed according to Tone's suggestion. Beware: this will
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break previous input data
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8485 c92efa57-630b-4861-b058-cf58834340f0
2012-01-20 11:13:04 +00:00
c02a66705c
Some more files moved to their final locations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8481 c92efa57-630b-4861-b058-cf58834340f0
2012-01-19 20:22:56 +00:00
32a8618279
Introduction updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8454 c92efa57-630b-4861-b058-cf58834340f0
2012-01-16 17:07:35 +00:00
ed5e47c7f4
updated some doc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8453 c92efa57-630b-4861-b058-cf58834340f0
2012-01-16 16:05:55 +00:00
9f81ddc657
some changes in main doc and PHonon/Doc
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added link to input_xx.xsl for PHonon/Doc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8450 c92efa57-630b-4861-b058-cf58834340f0
2012-01-16 14:41:40 +00:00
383af7d7d0
small modif to doc organization. Now general doc compiles.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8439 c92efa57-630b-4861-b058-cf58834340f0
2012-01-12 15:42:22 +00:00
79838c4f4a
Constraint 'atomic direction' wasn't working as expected due to a bad
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conversion of the angle (courtesy of Guido Fratesi)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8438 c92efa57-630b-4861-b058-cf58834340f0
2012-01-12 15:31:58 +00:00
9ccb05849c
Minor updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8430 c92efa57-630b-4861-b058-cf58834340f0
2012-01-11 11:51:48 +00:00
154428da81
Tetrahedra extended to magnetic symmetries
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8397 c92efa57-630b-4861-b058-cf58834340f0
2012-01-06 16:43:14 +00:00
feeac53b2a
Tetrahedra in the noncolinear case fixed for good this time
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8357 c92efa57-630b-4861-b058-cf58834340f0
2011-12-21 16:44:21 +00:00
963ffddbdf
Added reference to Jorge's book
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8314 c92efa57-630b-4861-b058-cf58834340f0
2011-12-08 16:03:37 +00:00
a8be270950
Documentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8303 c92efa57-630b-4861-b058-cf58834340f0
2011-12-05 15:14:52 +00:00
a36ac1ed6b
Velocity rescaling in vc-md should work now (no warranty0
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8301 c92efa57-630b-4861-b058-cf58834340f0
2011-12-05 15:09:29 +00:00
67b63dbe99
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8275 c92efa57-630b-4861-b058-cf58834340f0
2011-11-22 15:45:31 +00:00
1156e476e9
Minor bug: disk_io='low' or 'none' wasn't working if a wavefunction file
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from a previous (incomtaible) run was found on disk
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8241 c92efa57-630b-4861-b058-cf58834340f0
2011-11-14 19:33:28 +00:00
6efbbc35e7
Bug 70 (CP + USPP + OPENMP - MPI) fixed, thanks to Fabio Affinito.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8240 c92efa57-630b-4861-b058-cf58834340f0
2011-11-14 16:32:44 +00:00
934d1e48b9
Generation of missing k-points in the IBZ is no longer performed for band
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calculations (isn't needed, was overwritten anyway). Harmonization of recent
changes introduced in k-point generation for magnetic case. Beware: there is
an additional variables in the call to "irreducible_BZ". Untested.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8239 c92efa57-630b-4861-b058-cf58834340f0
2011-11-13 21:43:05 +00:00
372d451d83
Documentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8233 c92efa57-630b-4861-b058-cf58834340f0
2011-11-08 15:15:01 +00:00
2496b745bd
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8158 c92efa57-630b-4861-b058-cf58834340f0
2011-09-21 13:43:24 +00:00
bbc4bdec01
Removed (again) masses in a.u. from global variables. BEWARE: I haven't
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yet noticed any problem, but there will be for sure a few exotic
cases that will have to be fixed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8133 c92efa57-630b-4861-b058-cf58834340f0
2011-08-31 19:49:28 +00:00
e2a1cc42ec
erased Using CP part in main doc.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8109 c92efa57-630b-4861-b058-cf58834340f0
2011-08-25 13:58:11 +00:00
0b4798f3cd
CPV Doc now in dir CPV/Doc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8108 c92efa57-630b-4861-b058-cf58834340f0
2011-08-25 13:54:25 +00:00
3aa483d937
NEB part of main Quantum ESPRESSO user_guide erased
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8079 c92efa57-630b-4861-b058-cf58834340f0
2011-08-12 08:49:43 +00:00
2b1c3a67cf
Variable cell_symmetry removed. There is still a problem with electric fields.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8072 c92efa57-630b-4861-b058-cf58834340f0
2011-08-11 07:06:07 +00:00
0a489bacb1
XSpectra re-organized. Fix compilation problems with pw/read_file
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and the new pseudo_read_mod
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8065 c92efa57-630b-4861-b058-cf58834340f0
2011-08-09 13:09:50 +00:00
278e897e01
Last-minute updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8016 c92efa57-630b-4861-b058-cf58834340f0
2011-07-27 16:07:59 +00:00
f1e0daa966
Some updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7976 c92efa57-630b-4861-b058-cf58834340f0
2011-07-15 17:17:51 +00:00
e830067070
Mispells
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7954 c92efa57-630b-4861-b058-cf58834340f0
2011-07-08 09:55:15 +00:00
35a1c855ee
minor changes in user_guide
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7953 c92efa57-630b-4861-b058-cf58834340f0
2011-07-08 09:43:02 +00:00
be846309de
added line for make gipaw in user-guide.tex
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7951 c92efa57-630b-4861-b058-cf58834340f0
2011-07-08 09:19:13 +00:00
486a5a1717
Version number updated to 4.3.2
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7950 c92efa57-630b-4861-b058-cf58834340f0
2011-07-07 15:27:07 +00:00
e9c2ad24ec
Finally found a nasty bug affecting in an apparently random manner the final
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scf step of a vc-relax calculation: fractional translations were multiplied by
FFT grid dimensions and stored as integers, but the FFT grid is recalculated
in the last step. Now they are stored in crystal axis and trasformed to
integres when needed. Note that this will not fix all potential problems
with fractional translations: only the removal of real-space symmetrization
will.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7944 c92efa57-630b-4861-b058-cf58834340f0
2011-07-07 07:53:00 +00:00
giannozz