c6dd902787
Fixed compilation error
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7175 c92efa57-630b-4861-b058-cf58834340f0
2010-10-27 08:18:14 +00:00
ea638c4ff0
More things TODO
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7174 c92efa57-630b-4861-b058-cf58834340f0
2010-10-27 08:15:46 +00:00
6955f73b21
added xml examples for cp plus small modif to other xml examples. Simone Ziraldo.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7173 c92efa57-630b-4861-b058-cf58834340f0
2010-10-26 13:43:16 +00:00
64c0b94391
small modif to read_xml.f90 Simone Ziraldo.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7172 c92efa57-630b-4861-b058-cf58834340f0
2010-10-26 13:32:31 +00:00
4e99df4e95
small modif to read_xml_cards , Simone Ziraldo
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7171 c92efa57-630b-4861-b058-cf58834340f0
2010-10-26 13:28:42 +00:00
e3e46660ad
Added documentation for el-ph + GRID on q-vectors.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7170 c92efa57-630b-4861-b058-cf58834340f0
2010-10-26 09:23:29 +00:00
17de4f2c02
El-ph with the GRID on q vectors (not irreps) is now available.
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Added an example of its use.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7169 c92efa57-630b-4861-b058-cf58834340f0
2010-10-26 09:13:49 +00:00
db729d60c5
Forgotten in previous commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7168 c92efa57-630b-4861-b058-cf58834340f0
2010-10-26 08:29:11 +00:00
08d96590f9
More merge of grid dimensions:
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1) variables nrxx, nr[123][x] moved from gvect to grid_dimensions
2) when the FFT descriptor, fdfftp, is presewnt, values contained
in the descriptor are used instead
Beware unintended side effects.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7167 c92efa57-630b-4861-b058-cf58834340f0
2010-10-26 08:28:22 +00:00
7aefe57bed
Update patch in pw2casino-MDloop.sh (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7166 c92efa57-630b-4861-b058-cf58834340f0
2010-10-25 13:19:13 +00:00
34c1731d43
ldiag and lgamma_gamma together are not allowed.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7165 c92efa57-630b-4861-b058-cf58834340f0
2010-10-25 09:04:10 +00:00
77648909ed
Variable nrxxs removed from module gvect. Either the value in module
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smooth_grid_dimensions or in dffts%nnr is used instead. Lots of changes
but nothing substantial. Beware unintended side effects
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7164 c92efa57-630b-4861-b058-cf58834340f0
2010-10-24 08:05:12 +00:00
388e78dc35
COmpilation problem
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7163 c92efa57-630b-4861-b058-cf58834340f0
2010-10-23 07:03:03 +00:00
9ac1c4ecaf
Remove dependency of XSpectra upon PP. Cleanup of calculations of dependencies
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7162 c92efa57-630b-4861-b058-cf58834340f0
2010-10-22 16:36:36 +00:00
d934920ffd
This was also forgotten in previous commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7161 c92efa57-630b-4861-b058-cf58834340f0
2010-10-22 16:35:52 +00:00
811f606bdf
Forgot to change nr[13]sx here
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7160 c92efa57-630b-4861-b058-cf58834340f0
2010-10-22 15:55:51 +00:00
6bfc647bc8
Grid dimensions for the smooth grid, nr[123]s and nr[123]sx, are only in
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module smooth_grid_dimensions and no longer in gsmooth. Note that in most
cases, dffts%nr[123] is used instead (of course they are the same).
Lots of changes but nothing substantial. Beware unintended side effects
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7159 c92efa57-630b-4861-b058-cf58834340f0
2010-10-22 15:47:22 +00:00
56eac86fe4
Improved restart behaviour
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It was not a good idea to write restart files in wfc_dir at all.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7158 c92efa57-630b-4861-b058-cf58834340f0
2010-10-21 09:59:00 +00:00
69b734814f
rgen.f90 moved from PW/ to flib/. This should solve the problem of circular
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dependencies between Modules/ and PW/. Other problems remain, though (see TODO)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7157 c92efa57-630b-4861-b058-cf58834340f0
2010-10-20 15:07:31 +00:00
dd9704527d
Bugfix for default behaviour of xlc compilers in ppc64
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7156 c92efa57-630b-4861-b058-cf58834340f0
2010-10-20 12:59:19 +00:00
dcbb765a82
Stupid workaround for stupid linker of IBM which is unable to solve cyclic
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dependency of rgen.f90 between QEMODS and PWOBJS
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7155 c92efa57-630b-4861-b058-cf58834340f0
2010-10-20 12:53:59 +00:00
19da6aab82
The internal blas was not compiling correctly due to different compile flags
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used.
This is my first attempt to fix.
The solution I use is to define a new "precious" variable (as defined by gnu
automake standarts) extlib_flags, and pass it to make_blas.inc.in
The advantage of defining a precious variable is mostly due to caching against
problems in automatic remaking. The document is here:
http://www.gnu.org/software/hello/manual/autoconf/Setting-Output-Variables.html#Setting-Output-Variables
I also suggest setting variables from ln:145 to ln:151 in configure.ac as
precious variables to be on the safe side and conform to GNU guidelines.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7154 c92efa57-630b-4861-b058-cf58834340f0
2010-10-19 21:22:47 +00:00
de6abd7d07
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7153 c92efa57-630b-4861-b058-cf58834340f0
2010-10-19 15:22:38 +00:00
270b8b0b59
This is a first attempt to make "ppc64" machine type relevant with
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IBM-LINUX-SLURM combination. I think this should not break compatibility,
with whatever that was intended with ppc64, but I do not have resources to test.
This is still highly experimental!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7152 c92efa57-630b-4861-b058-cf58834340f0
2010-10-19 15:09:21 +00:00
c9e4c86387
Avoid to create an existing directory.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7151 c92efa57-630b-4861-b058-cf58834340f0
2010-10-19 13:58:25 +00:00
9dee43d346
Bug on collect_bec, relevant for finite electric fields calculations, corrected.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7150 c92efa57-630b-4861-b058-cf58834340f0
2010-10-19 12:47:37 +00:00
237b2c9e39
Small bug (courtesy of Huiqun Zhou)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7149 c92efa57-630b-4861-b058-cf58834340f0
2010-10-18 13:25:32 +00:00
7cea92501b
Minor updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7148 c92efa57-630b-4861-b058-cf58834340f0
2010-10-17 21:05:54 +00:00
9b500ec7ef
Some more updates to the developer manual
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7147 c92efa57-630b-4861-b058-cf58834340f0
2010-10-17 10:57:24 +00:00
d4263783a6
User and developer guides updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7146 c92efa57-630b-4861-b058-cf58834340f0
2010-10-16 17:33:06 +00:00
a42b22ad2e
small changes, more informative prefixes in the input files
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7145 c92efa57-630b-4861-b058-cf58834340f0
2010-10-15 13:44:13 +00:00
da531957fd
Small fix: call to errore in the EXX part was missing error code (spotted by H.P. Komsa).
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GS
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7144 c92efa57-630b-4861-b058-cf58834340f0
2010-10-15 10:15:42 +00:00
9423a35d01
More PW-CP variable-name unification:
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nnr/nnrx (CP) => nrxx ; nnrs/nnrsx (CP) => nrxxs
(the other way round would have been preferrable but it was too much work)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7143 c92efa57-630b-4861-b058-cf58834340f0
2010-10-13 18:28:46 +00:00
d8f9714f9e
Small changes to matdyn.f90.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7142 c92efa57-630b-4861-b058-cf58834340f0
2010-10-13 16:16:27 +00:00
0629faf91f
Bugfix for wfc_dir
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7141 c92efa57-630b-4861-b058-cf58834340f0
2010-10-13 13:13:06 +00:00
fe23f2c240
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7140 c92efa57-630b-4861-b058-cf58834340f0
2010-10-13 08:26:37 +00:00
cad9b9fd4a
Fix to yesterday commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7139 c92efa57-630b-4861-b058-cf58834340f0
2010-10-13 07:15:43 +00:00
10c271d1a5
Added the mp_bcast of a complex array of rank 5.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7138 c92efa57-630b-4861-b058-cf58834340f0
2010-10-12 16:18:43 +00:00
19346fd032
General cleanup of parallelism in matdyn and q2r.
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Only ionode reads and writes. 6 --> stdout.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7137 c92efa57-630b-4861-b058-cf58834340f0
2010-10-12 15:54:41 +00:00
eb55c3da26
Small cleanup. Some routine names in error messages corrected.
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real(8) --> real(DP).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7136 c92efa57-630b-4861-b058-cf58834340f0
2010-10-12 15:14:59 +00:00
93bb6c8b76
When dvscf is saved on file and okpaw is true int3_paw is saved as well.
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Now el-ph coupling should work also with PAW. (Still untested, and very
experimental).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7135 c92efa57-630b-4861-b058-cf58834340f0
2010-10-12 14:46:04 +00:00
45a0094246
Small problem fix. In some cases title was tested before being set.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7134 c92efa57-630b-4861-b058-cf58834340f0
2010-10-12 14:33:39 +00:00
315f3f057c
Use of mass conversion factor from constants module.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7133 c92efa57-630b-4861-b058-cf58834340f0
2010-10-12 14:23:28 +00:00
f8eb506a41
Cleanup of a debug line.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7132 c92efa57-630b-4861-b058-cf58834340f0
2010-10-12 14:19:05 +00:00
6938cf2bfe
TDDFPT now supports wfc_dir
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7131 c92efa57-630b-4861-b058-cf58834340f0
2010-10-11 14:48:53 +00:00
65e1706314
two_fermi_energies dealt in a more consistent way in the xml restart.
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units of the fermi energies changed to Hartree (and written in the xml file)
in the magnetization part.
AF
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7130 c92efa57-630b-4861-b058-cf58834340f0
2010-10-09 21:39:44 +00:00
211d7f2c37
cleanup. AF
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7129 c92efa57-630b-4861-b058-cf58834340f0
2010-10-09 21:36:57 +00:00
9d4cbf8aab
A problem in yesterday commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7128 c92efa57-630b-4861-b058-cf58834340f0
2010-10-09 13:04:50 +00:00
f72ec8c072
Not 100% sure, but it seems to me that a "i2" was misspelled as "12"!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7127 c92efa57-630b-4861-b058-cf58834340f0
2010-10-09 12:52:27 +00:00
dc2112ed09
Updated list of things TODO
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7126 c92efa57-630b-4861-b058-cf58834340f0
2010-10-08 16:19:15 +00:00
giannozz