958655432b
The English of the error message just added was less than satisfactory
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6230 c92efa57-630b-4861-b058-cf58834340f0
2009-12-02 14:24:43 +00:00
81ea8f002c
Added check to prevent usage of iterative diagonalization where it cannot work
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6229 c92efa57-630b-4861-b058-cf58834340f0
2009-12-02 14:13:40 +00:00
233a5e336f
Printout of information on Gamma tricks was done before gamma_only was set.
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Moved after the call to iosys. Maybe it should moved to summary.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6228 c92efa57-630b-4861-b058-cf58834340f0
2009-12-01 20:14:56 +00:00
8ca742d1f6
Small bug: invmat should not be called with the same matrix in input and in
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output. Nothing nasty happens, but the determinant, which is calculated for
3x3 matrices only, will be incorrect. Not a big deal, since it is never used,
but an input matrix with large coefficients can result in a bogus error message.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6227 c92efa57-630b-4861-b058-cf58834340f0
2009-11-30 09:35:01 +00:00
d7bee27aef
small bugfix
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6226 c92efa57-630b-4861-b058-cf58834340f0
2009-11-26 15:27:20 +00:00
80ed6d2fac
elph and image parallelization not implemented yet. Introduced a check in
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this case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6225 c92efa57-630b-4861-b058-cf58834340f0
2009-11-26 10:28:10 +00:00
ebaa37dedd
- romoving old stuff
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6224 c92efa57-630b-4861-b058-cf58834340f0
2009-11-25 23:18:01 +00:00
45e6bfe32c
Another small update due to previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6223 c92efa57-630b-4861-b058-cf58834340f0
2009-11-25 17:37:23 +00:00
839221ccd9
Small update needed after last commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6222 c92efa57-630b-4861-b058-cf58834340f0
2009-11-25 17:12:46 +00:00
931ec92fcb
Image parallelization of the phonon code. Some ideas on how to split
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the q points and the irreducible representations into different images on
a parallel machine. (Very experimental version).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6221 c92efa57-630b-4861-b058-cf58834340f0
2009-11-25 16:38:16 +00:00
5fe74d903f
Debugging for Cineca
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6220 c92efa57-630b-4861-b058-cf58834340f0
2009-11-25 15:54:11 +00:00
ab2ebcae3f
BUGFIX: no_hxc flag was not parallelized
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6219 c92efa57-630b-4861-b058-cf58834340f0
2009-11-25 11:21:27 +00:00
7c27df2018
Redirection with -inp file added for uniformity with all other codes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6218 c92efa57-630b-4861-b058-cf58834340f0
2009-11-25 06:24:34 +00:00
27255a4943
Examples bug fix
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6217 c92efa57-630b-4861-b058-cf58834340f0
2009-11-24 16:11:27 +00:00
0f2eea7b91
Small change. For tests max_seconds=1 is too long.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6216 c92efa57-630b-4861-b058-cf58834340f0
2009-11-24 14:45:09 +00:00
b927cff3cd
More explicit description of tot_charge, after remarks by OBM
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6215 c92efa57-630b-4861-b058-cf58834340f0
2009-11-24 11:19:25 +00:00
abb9182ba8
Variable 'multiplicity' removed from input
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6214 c92efa57-630b-4861-b058-cf58834340f0
2009-11-24 09:10:27 +00:00
d7f0f1dc2c
Small problem in yesterday commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6213 c92efa57-630b-4861-b058-cf58834340f0
2009-11-24 06:38:37 +00:00
046f46ac07
Pseudopotential files are opened with action='read', as suggested by Uli
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Aschauer, to prevent problems on Lustre filesystem (whatever it is). It
should be harmless on all machines. Maybe it would be a good idea not to
read the same PP file from all processors, though.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6212 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 20:51:07 +00:00
23d0b41832
"make clean" cleans the documentation. This is an exceedingly bad idea.
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Only "make veryclean" should (and maybe not even that). Untested.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6211 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 20:37:23 +00:00
cb1691077e
Problem compiling: extra comma.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6210 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 17:04:19 +00:00
d3b85d760a
Small changes, forgotten in previous commits.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6209 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 16:37:11 +00:00
222cd635ab
A tentative to improve the recover feature of the phonon. When stopping for
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cpu_time > max_seconds, close all files before exiting. Maybe this is
useless. Hopefully it is harmless.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6208 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 14:58:19 +00:00
2d2729762c
Missing line in this morning commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6207 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 13:11:47 +00:00
0cbedf96c0
Minor change to output format, aimed at a) enhancing readability,
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b) showing which state is printed (and not only its eigenvalue),
suggested by Francesco Filippone
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6206 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 13:09:07 +00:00
184b1b80d8
Few typos corrected. GS
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6205 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 09:21:52 +00:00
2031431a15
Phonon parallelization cleanup: Another bcast limited to its image.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6204 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 08:24:00 +00:00
8349943fc7
Small bug fix: another problem with the new recover.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6203 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 08:20:40 +00:00
f925d23771
In my opinion this instruction is wrong. print_clock_pw should not
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modify the output organization. Otherwise after calling this routine
the images cannot write any more in their output files. Please check.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6202 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 08:17:39 +00:00
f8af43dd70
nproc_image saved on the xml file.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6201 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 08:12:27 +00:00
aee271daa4
Bug fix: some unitialized variables when pw.x was called from phonon.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6200 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 07:59:04 +00:00
1b5d9e0e8e
Small change: Allocate and deallocate pert in the same file.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6199 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 07:56:31 +00:00
bafcf37de5
outdir => tmp_dir in metadynamics. Not sure this is harmless, but there was
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a single occurrence that looked like coming from a cut-and-paste
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6198 c92efa57-630b-4861-b058-cf58834340f0
2009-11-22 22:02:46 +00:00
f4eff45a9b
make.depend updated (with install/makedeps.sh script)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6197 c92efa57-630b-4861-b058-cf58834340f0
2009-11-22 22:01:08 +00:00
6fbb4d0d16
Documentation updated: release_notes (PLEASE KEEP TRACK OF IMPORTANT STUFF),
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INPUT_LD1 (added short and likely wrong description of GIPAW generation,
based on available information, or lack of it)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6196 c92efa57-630b-4861-b058-cf58834340f0
2009-11-22 22:00:07 +00:00
7a09e91dd5
- again, old stuff removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6195 c92efa57-630b-4861-b058-cf58834340f0
2009-11-22 08:59:09 +00:00
afd5cfac0e
- removing entries for unused stuff
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6194 c92efa57-630b-4861-b058-cf58834340f0
2009-11-22 08:28:25 +00:00
0fb135c52b
- more cleanups of old fpmd stuff
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6193 c92efa57-630b-4861-b058-cf58834340f0
2009-11-22 08:26:59 +00:00
d53c72f30a
Restart bug: If the next loop after the restarted one can not perform
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adequate steps to write a restart file, the program output is destroyed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6192 c92efa57-630b-4861-b058-cf58834340f0
2009-11-22 06:43:04 +00:00
0e978aa8eb
- old FPMD main removed, it was disabled since a while...
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Merging with CP is complete, no need to keep two main
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6191 c92efa57-630b-4861-b058-cf58834340f0
2009-11-21 17:29:41 +00:00
ff4c58f090
- empty states minimization removed from CP,
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it was already disabled since a while.
- Empty states can be computed in a more efficient and accurate way
using PW at gamma directly from CP snapshot.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6190 c92efa57-630b-4861-b058-cf58834340f0
2009-11-21 17:14:58 +00:00
100f479b45
Added check on existence of data file
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6189 c92efa57-630b-4861-b058-cf58834340f0
2009-11-20 18:22:39 +00:00
1e6b7dcfeb
Modules/environmet.o added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6188 c92efa57-630b-4861-b058-cf58834340f0
2009-11-20 17:57:45 +00:00
13422a1df7
- support for NEC MathKeisan library added
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thanks to Harald Klimach
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6187 c92efa57-630b-4861-b058-cf58834340f0
2009-11-20 17:23:02 +00:00
9d5f97798b
A small problem with the new recover.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6186 c92efa57-630b-4861-b058-cf58834340f0
2009-11-20 15:56:28 +00:00
c8e1c1388d
Harmless bug fix: an unitialized variable was assigned when lgamma=.true..
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6185 c92efa57-630b-4861-b058-cf58834340f0
2009-11-20 15:44:17 +00:00
9e158230bb
Bug fix: fildrho is opened by ionode but was closed by all processors with
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me_pool=0.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6184 c92efa57-630b-4861-b058-cf58834340f0
2009-11-20 14:58:47 +00:00
dc55c9662b
Oops... forgot to remove debug line in previous commit. GS
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6183 c92efa57-630b-4861-b058-cf58834340f0
2009-11-20 10:49:09 +00:00
59416e4e75
Small fixes (removed useless line, deallocate unallocated array, fixing clocks). GS
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6182 c92efa57-630b-4861-b058-cf58834340f0
2009-11-20 10:46:19 +00:00
c5fdded633
Initialization of dt2bye moved into the do loop (works with autopilot),
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following a suggestion by Uli Aschauer
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6181 c92efa57-630b-4861-b058-cf58834340f0
2009-11-20 09:32:33 +00:00
giannozz