41246be616
General clean-up of TDDFT routines. Some work courtesy of Iurii Timrov
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9439 c92efa57-630b-4861-b058-cf58834340f0
2012-09-20 09:54:04 +00:00
287793385e
Another bug fix to (b)fft_orbital_k()
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9438 c92efa57-630b-4861-b058-cf58834340f0
2012-09-20 09:54:01 +00:00
4a98491b46
Incorrect igk map used in (b)fft_orbital_k. Spotted by Iurii Timrov.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9437 c92efa57-630b-4861-b058-cf58834340f0
2012-09-20 09:53:58 +00:00
301a86da8c
read_rho_xml merged for PW and CP. I haven't tested it for band
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parallelizartion, though, but it should be general
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9436 c92efa57-630b-4861-b058-cf58834340f0
2012-09-19 11:22:36 +00:00
2ca3985458
A few more chenges, mostly aesthetic
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9435 c92efa57-630b-4861-b058-cf58834340f0
2012-09-19 08:36:08 +00:00
ed96b21b71
Charge density is no longer read in parallel by different pools -
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not yet the final version, needs to be merged with CP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9434 c92efa57-630b-4861-b058-cf58834340f0
2012-09-19 08:05:29 +00:00
a3d1f55c21
With PAW it is not possible to mix the charge density on a single pool,
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for reasons explained in the added comments
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9433 c92efa57-630b-4861-b058-cf58834340f0
2012-09-19 07:43:25 +00:00
a9f18e493e
Charge density mixing is no longer replicated on different pools if
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parallelizing over k-point; mixed quantities are computed on a single
pool and broadcast to all others. This should be the final fix to the
various problems of v.5 and previous with k-point parallelization.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9432 c92efa57-630b-4861-b058-cf58834340f0
2012-09-18 18:55:00 +00:00
14d22c73c3
Removed calculation of unused variables, which required an intra-image
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communication I didn't like
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9428 c92efa57-630b-4861-b058-cf58834340f0
2012-09-17 14:23:18 +00:00
42b76a9624
Minor potential problem in the calculation of gkcut: it should have been
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summed over all processors of the pool, not of the band group. Cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9427 c92efa57-630b-4861-b058-cf58834340f0
2012-09-14 13:25:30 +00:00
19bf4d9028
Aded test for new functional PBEQ2D
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9426 c92efa57-630b-4861-b058-cf58834340f0
2012-09-13 10:35:57 +00:00
a3135f9b27
Added the two available sets of instructions for specific HPC machines,
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as proposed by Emine. Please add more, along similar lines (i.e.
specify which machine and how to properly run "./configure")
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9425 c92efa57-630b-4861-b058-cf58834340f0
2012-09-13 09:56:22 +00:00
fef27547bb
Mistake in the new functional pbeq2d
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9424 c92efa57-630b-4861-b058-cf58834340f0
2012-09-12 17:01:06 +00:00
3f2a06d787
Yet another XC glitch fixed (thanks to Guido R.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9423 c92efa57-630b-4861-b058-cf58834340f0
2012-09-12 11:53:00 +00:00
c083e9dbd0
Type (courtesy of Guido F.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9422 c92efa57-630b-4861-b058-cf58834340f0
2012-09-12 10:14:29 +00:00
b046034620
Added printout of DFT with all details, as suggested by Guido
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9421 c92efa57-630b-4861-b058-cf58834340f0
2012-09-12 10:12:07 +00:00
a10afd5d6f
BerkeleyGW interface: the final version of handling NLCC (left at user's discretion)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9420 c92efa57-630b-4861-b058-cf58834340f0
2012-09-11 23:04:31 +00:00
c07092eab5
Updated with instructions for Cray XE6
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9419 c92efa57-630b-4861-b058-cf58834340f0
2012-09-11 19:50:47 +00:00
2601f77f70
Very rare bug: We found one case in which the atomic positions written in
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the dynamical matrix file and by q2r.x had too few digits and confused wsweight.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9418 c92efa57-630b-4861-b058-cf58834340f0
2012-09-11 14:02:05 +00:00
ad52dbee74
BerkeleyGW interface: the proper way of treating NLCC.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9417 c92efa57-630b-4861-b058-cf58834340f0
2012-09-10 23:05:27 +00:00
30cd3a76b0
Minor cleanup; integration routine prepared for dealing with even
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number of grid point (still commented out). I think we should figure
out which integration routine is the best and stick to it: there are
two simpson-style routines that yield slightly different results
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9416 c92efa57-630b-4861-b058-cf58834340f0
2012-09-10 15:36:39 +00:00
436c072a70
Remove < and > character from input file section when writing pseudopotentials
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9415 c92efa57-630b-4861-b058-cf58834340f0
2012-09-10 06:04:36 +00:00
511efb67f5
More paranoid checks. Likely the cpmd2upf converter cpld also have the
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same problem as fhi2upf.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9414 c92efa57-630b-4861-b058-cf58834340f0
2012-09-08 16:15:48 +00:00
927dee5d85
Added info about HSE by Fabien Bruneval
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9413 c92efa57-630b-4861-b058-cf58834340f0
2012-09-08 14:55:08 +00:00
837800c3ec
The converter from FHI PP to UPF v.2 had a small inconsistency in
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the calculation of the last nonzero point. This produced a small
difference wrt PP converted into the previous UPF v.1 format and
with abinit results
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9412 c92efa57-630b-4861-b058-cf58834340f0
2012-09-08 08:15:33 +00:00
866702e9bf
Minor changes: source "normalization", documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9411 c92efa57-630b-4861-b058-cf58834340f0
2012-09-05 20:19:51 +00:00
31f09febfd
added relax cell with constrained area for 2D systems
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contribution from Richards Charles Andrew,
Department of Physics, University of Pretoria
South Africa
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9410 c92efa57-630b-4861-b058-cf58834340f0
2012-09-05 14:45:57 +00:00
b875f509bf
minor cleanuo
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9409 c92efa57-630b-4861-b058-cf58834340f0
2012-08-31 17:27:22 +00:00
b9ac25f445
make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9408 c92efa57-630b-4861-b058-cf58834340f0
2012-08-31 17:26:45 +00:00
5410de220f
USEd routine cfft3d never actually used; make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9407 c92efa57-630b-4861-b058-cf58834340f0
2012-08-31 17:24:49 +00:00
0fff86fb10
Added one more case tp CPMD PP conversion
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9406 c92efa57-630b-4861-b058-cf58834340f0
2012-08-31 17:23:42 +00:00
961da0f58d
Trying to improve the NEB user guide. Still needs some work...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9405 c92efa57-630b-4861-b058-cf58834340f0
2012-08-31 16:19:49 +00:00
8e9ca176e9
Output format of images fixed (now compatible with neb.x input).
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Small changes to the formatting of path output.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9404 c92efa57-630b-4861-b058-cf58834340f0
2012-08-31 11:59:22 +00:00
bce286b4ed
electron_phonon='simple' and ldisp=.true. was not
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working, now it works.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9403 c92efa57-630b-4861-b058-cf58834340f0
2012-08-30 15:03:25 +00:00
a832bb3107
The default of dvscf_star%basis must be modes otherwise
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electron_phonon='simple' will not work.
M.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9402 c92efa57-630b-4861-b058-cf58834340f0
2012-08-30 14:38:13 +00:00
1f559c2206
Developer manual updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9401 c92efa57-630b-4861-b058-cf58834340f0
2012-08-30 13:53:33 +00:00
3b1d126cff
Small cleanup (unused module).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9398 c92efa57-630b-4861-b058-cf58834340f0
2012-08-30 11:44:35 +00:00
ac4ff05d00
BIrch "2nd" order corrected to 3rd. Still not sure whether the "1st" order
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is really what is implemented here
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9396 c92efa57-630b-4861-b058-cf58834340f0
2012-08-29 15:45:01 +00:00
e6abe1d2f7
change verion number
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9395 c92efa57-630b-4861-b058-cf58834340f0
2012-08-29 12:46:28 +00:00
ffb590b5a8
version changed in doc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9394 c92efa57-630b-4861-b058-cf58834340f0
2012-08-29 12:38:30 +00:00
c36bb052bd
changes in version number
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9393 c92efa57-630b-4861-b058-cf58834340f0
2012-08-29 12:34:41 +00:00
78480c2abd
some intra_pool in noncolinear things still around
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9392 c92efa57-630b-4861-b058-cf58834340f0
2012-08-29 12:23:33 +00:00
c51de951c8
example05 updated to the new default of startingwfc. Added also a check in
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input.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9391 c92efa57-630b-4861-b058-cf58834340f0
2012-08-29 07:37:59 +00:00
107b18d36a
release-notes added, with pro-memoria
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9390 c92efa57-630b-4861-b058-cf58834340f0
2012-08-28 20:19:20 +00:00
929e89efb2
celldm(1) is always set equal to alat, in order to prevent trouble in phonon
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calculations (notably using matydn/dynmat). This is a workaround: the ultimate
solution is to get rid of celldm everywhere except for reading pw.x input.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9389 c92efa57-630b-4861-b058-cf58834340f0
2012-08-28 15:36:14 +00:00
22fef0ea14
plugin_list now new url
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9387 c92efa57-630b-4861-b058-cf58834340f0
2012-08-28 13:00:27 +00:00
425224977b
One more minor change to documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9386 c92efa57-630b-4861-b058-cf58834340f0
2012-08-28 12:52:39 +00:00
a9ee125f9e
Added error trap to catch possible numerical problems in EXX.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9385 c92efa57-630b-4861-b058-cf58834340f0
2012-08-28 11:02:34 +00:00
8f1f5a3cdf
Documentation on outdir updatet
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9384 c92efa57-630b-4861-b058-cf58834340f0
2012-08-28 09:20:06 +00:00
e5fba5a553
Example for usage of task groups had incorrect numbers!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9383 c92efa57-630b-4861-b058-cf58834340f0
2012-08-27 21:00:17 +00:00
sbinnie