aec3ca4aaa
"informations" => "information"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8402 c92efa57-630b-4861-b058-cf58834340f0
2012-01-07 20:52:41 +00:00
f4532c021f
Useless dependency removed. The way this routine was modified to adapt it to
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real space is NOT acceptable: changes must be done inside s_psi, not here
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8401 c92efa57-630b-4861-b058-cf58834340f0
2012-01-07 10:03:59 +00:00
556da55f0b
scalapack on sp6 automatically recognized if module loaded
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8400 c92efa57-630b-4861-b058-cf58834340f0
2012-01-07 08:18:59 +00:00
18b44943e6
Clarification (?) on some obscure symmetry options
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8399 c92efa57-630b-4861-b058-cf58834340f0
2012-01-06 20:03:59 +00:00
42a00ca4f5
All tests updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8398 c92efa57-630b-4861-b058-cf58834340f0
2012-01-06 16:59:27 +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
7a3d2d3bd3
Modified a recently introduced change due to problems with vc-relax tests.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8396 c92efa57-630b-4861-b058-cf58834340f0
2012-01-06 15:41:14 +00:00
bf89ca07f5
Input documenation moved to PW/Doc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8395 c92efa57-630b-4861-b058-cf58834340f0
2012-01-06 11:54:34 +00:00
6d926f7d1b
Added documentation for a new option use_all_frac
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8394 c92efa57-630b-4861-b058-cf58834340f0
2012-01-06 11:53:04 +00:00
c9c2b2a40f
Annoying message removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8393 c92efa57-630b-4861-b058-cf58834340f0
2012-01-06 11:44:19 +00:00
b028156ced
script updated after tests/ was moved into PW/tests/
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8392 c92efa57-630b-4861-b058-cf58834340f0
2012-01-06 11:43:29 +00:00
fa314da87e
tests for pw.x moved to PW/ subdirectory
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8391 c92efa57-630b-4861-b058-cf58834340f0
2012-01-06 11:39:45 +00:00
9a8bc7f3cc
A few more tests
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8390 c92efa57-630b-4861-b058-cf58834340f0
2012-01-06 11:37:44 +00:00
5b6c7be662
Almost all tests updated to new QE version
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8389 c92efa57-630b-4861-b058-cf58834340f0
2012-01-06 11:27:26 +00:00
d226370605
First set of tests updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8388 c92efa57-630b-4861-b058-cf58834340f0
2012-01-05 22:01:10 +00:00
bd92232571
Free electrons working again (?)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8387 c92efa57-630b-4861-b058-cf58834340f0
2012-01-05 21:16:19 +00:00
d2000a6507
An attempt to have SP recognize scalapack
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8386 c92efa57-630b-4861-b058-cf58834340f0
2012-01-05 19:35:16 +00:00
54fc260198
spurious character removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8385 c92efa57-630b-4861-b058-cf58834340f0
2012-01-05 19:17:07 +00:00
5cfcdbd3ee
Free electrons working again, but only if there are 0 electrons!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8384 c92efa57-630b-4861-b058-cf58834340f0
2012-01-05 12:27:51 +00:00
170050a325
Cleanup. Note that options U_projection="ortho-atomic", "norm-atomic" have no
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test or example proving that they are correct
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8383 c92efa57-630b-4861-b058-cf58834340f0
2012-01-05 10:49:41 +00:00
86d68dd72e
Cleanup and significant speedup of DFT+U contribution to forces
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8382 c92efa57-630b-4861-b058-cf58834340f0
2012-01-05 10:28:06 +00:00
d6c84eb30a
Cleanup and speedup of DFT+U calculations: projections on atomic wfcs are
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calculated using "calbec"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8381 c92efa57-630b-4861-b058-cf58834340f0
2012-01-05 09:15:30 +00:00
4fcc35a3d3
Minor cleanup, check on stress + tetrahedra added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8380 c92efa57-630b-4861-b058-cf58834340f0
2012-01-05 09:09:31 +00:00
44ec45bf04
extlibs deleted moved to archive and main install
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8377 c92efa57-630b-4861-b058-cf58834340f0
2012-01-03 11:33:44 +00:00
fb7b8b322f
plugins latest for yambo and w90 and want deleted from archive. Now download from web sites. Updated yambo version
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8376 c92efa57-630b-4861-b058-cf58834340f0
2012-01-03 10:42:35 +00:00
eefe5ef185
Missing term in PAW_ddot in the magnetic case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8371 c92efa57-630b-4861-b058-cf58834340f0
2011-12-29 12:35:13 +00:00
d4f1c1c8c2
Both parallel and serial info on top.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8368 c92efa57-630b-4861-b058-cf58834340f0
2011-12-29 02:20:22 +00:00
c9a75f394a
Why not OpenMP here? It works, very good improvements on several benchmarks.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8367 c92efa57-630b-4861-b058-cf58834340f0
2011-12-28 14:42:32 +00:00
ec5f678fff
bcast of the ecutrho var added. (assume this was not left unbcast-ed on purpose)
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This variable caused xpsectra to fail in parallel when Martyna-Tuckerman was used
(ecutrho needed to initialize MT)
AF
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8366 c92efa57-630b-4861-b058-cf58834340f0
2011-12-27 14:33:12 +00:00
b445a38bd6
ld1.x code do not compile if blas and lapack are not available.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8365 c92efa57-630b-4861-b058-cf58834340f0
2011-12-26 14:43:03 +00:00
db8fe12f1f
Speedup of force calculation in CP+U. Already on moderate-size systems, O(100)
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atoms, most of the time is spent in unparallelized and little-optimized loops
needed for the Hubbard contribution to forces. This simple optimization cut
the total time by a factor 4-5! More work is needed, also on PWscf
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8362 c92efa57-630b-4861-b058-cf58834340f0
2011-12-23 17:45:56 +00:00
67d5eaeb80
startingwfc was not by default what it was supposed to be. Note that this
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will cause minor numerical differences in all tests and examples
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8361 c92efa57-630b-4861-b058-cf58834340f0
2011-12-23 17:23:56 +00:00
958c729317
Misspell
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8359 c92efa57-630b-4861-b058-cf58834340f0
2011-12-23 11:04:21 +00:00
4e823d02c0
Added test for tetrahedra in noncolinear case
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8358 c92efa57-630b-4861-b058-cf58834340f0
2011-12-21 16:57:58 +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
7783092e67
Minor changes to wfc file format: labels in first row aligned with data
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columns
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8356 c92efa57-630b-4861-b058-cf58834340f0
2011-12-21 14:38:26 +00:00
ab0e611352
Test updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8354 c92efa57-630b-4861-b058-cf58834340f0
2011-12-20 21:53:45 +00:00
125cb073d2
Extra ' in format.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8350 c92efa57-630b-4861-b058-cf58834340f0
2011-12-20 13:52:51 +00:00
3dd403596b
Added teste for fixed occupancy
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8349 c92efa57-630b-4861-b058-cf58834340f0
2011-12-19 12:58:51 +00:00
8cb1b4bb60
Cleanup of various checks on occupations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8348 c92efa57-630b-4861-b058-cf58834340f0
2011-12-19 10:32:17 +00:00
38e65673d4
automatic detection of wget and curl - may or may not work
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8347 c92efa57-630b-4861-b058-cf58834340f0
2011-12-19 09:34:54 +00:00
8e7474a639
Some cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8346 c92efa57-630b-4861-b058-cf58834340f0
2011-12-19 09:25:17 +00:00
9c5a74c47b
Added parameters for heavy atoms (courtesy of Martin Anderssen)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8345 c92efa57-630b-4861-b058-cf58834340f0
2011-12-19 09:00:42 +00:00
5f3403ef37
Max number of occupations oer line specified
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8344 c92efa57-630b-4861-b058-cf58834340f0
2011-12-15 17:12:25 +00:00
d6b704074c
Max number of occupations specified (it was written only in the code)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8343 c92efa57-630b-4861-b058-cf58834340f0
2011-12-15 17:10:47 +00:00
875669335f
Changed GIPAW repository in svn:externals
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8340 c92efa57-630b-4861-b058-cf58834340f0
2011-12-15 11:44:09 +00:00
59d6818a9b
PW/src PW/tools compiling makedeps updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8335 c92efa57-630b-4861-b058-cf58834340f0
2011-12-14 17:33:33 +00:00
46d7a13196
Some tidying of the input parser and setup routines in TDDFPT. Also moved all of the input sanity checks to a dedicated routine.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8333 c92efa57-630b-4861-b058-cf58834340f0
2011-12-14 15:30:35 +00:00
42267e720a
wget or curl auto-detected by configure. Not sure it always works.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8332 c92efa57-630b-4861-b058-cf58834340f0
2011-12-14 14:33:34 +00:00
f52f9955a2
Added (more exactly, activated) support for Scalapack library contained
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in recent MKL versions. It works on at least one machine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8331 c92efa57-630b-4861-b058-cf58834340f0
2011-12-14 13:59:08 +00:00
giannozz