90d7bfc82d
Added fix to makedepend.sh so that it doesn't complain for fortran 2003
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"iso_c_binding" module it cannot find
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6380 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 15:26:21 +00:00
c22a10cc2f
All makefiles simplified, make.depend updated, fixed an inconsistency in
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XSpectra coming from recent changes
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6379 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 15:21:51 +00:00
c476c3f887
fix indentation of pw2casino (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6378 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 15:16:47 +00:00
8ce1b31383
Apply Makefile simplification to PP/directory to fix compilation (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6377 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 15:16:36 +00:00
709c54410d
Fix for check_stop (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6376 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 15:16:28 +00:00
fbcf20d0ad
fix read card to distinguish error from end-of-file (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6375 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 15:16:20 +00:00
b77ad91ac2
sunf90: fix -M compiler flag (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6374 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 15:16:14 +00:00
9f9b28b729
Workaround for sunf90 compiler bug (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6373 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 15:16:04 +00:00
fec0711674
sunf90: correct -fpp option (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6372 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 15:15:57 +00:00
0fdbee1ab6
First attempt towards a simplification of Makefiles. May or may not work in
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all cases, but it looks promising
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6371 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 19:48:43 +00:00
4934b395ba
Added signal processing by RdM. Disabled by default, enabled by option
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-D__TRAP_SIGUSR1 or using "./configure --enable-signals"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6370 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 19:25:34 +00:00
8b12a63e65
G-space symmetrization with fractional translation "fixed" (sort of).
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I still don't understand what was wrong and can't find an argument to
justify the present form
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6369 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 16:41:35 +00:00
1b729b18f6
Typo
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6368 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 14:53:42 +00:00
1b2ad3c4ab
Updated and fixed PAW library input, a few additions to the README file and
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to the plot_dlog script. Newly introduced checks about negative charge should
be always respected now.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6367 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 14:51:09 +00:00
5851e95cc8
Bug fix: a problem with mixing + PAW + dipole field.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6366 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 10:18:27 +00:00
bd724f6ee1
test for metadynamics removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6365 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 08:51:45 +00:00
512caf6a91
More things to do
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6364 c92efa57-630b-4861-b058-cf58834340f0
2010-02-07 06:36:34 +00:00
07c9a77008
Removing nagging debug output
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6363 c92efa57-630b-4861-b058-cf58834340f0
2010-02-06 13:56:15 +00:00
548f4a2f2f
Metadynamics: first set of routines and variables removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6362 c92efa57-630b-4861-b058-cf58834340f0
2010-02-05 17:17:26 +00:00
6f44485a5c
Added auxiliary program that plots the all-electron charges. Asymptotically I
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would like to move all 1-d, 2-d, and 3-d plots requiring Fourier interpolation
here, leaving to pp.x only the transformation into "cube" or xsf formats
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6361 c92efa57-630b-4861-b058-cf58834340f0
2010-02-05 17:10:50 +00:00
18d2bf891b
check_stop_init doesn't remove any longer the EXIT file (following a
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suggestion By Riccardo dM). It was useless anyway to remove it.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6360 c92efa57-630b-4861-b058-cf58834340f0
2010-02-05 17:01:15 +00:00
209cc3e8d4
Some compilers don't like format specifications without the length
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6359 c92efa57-630b-4861-b058-cf58834340f0
2010-02-05 16:58:19 +00:00
2352df263c
Real Space re-implemented
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6358 c92efa57-630b-4861-b058-cf58834340f0
2010-02-05 16:47:02 +00:00
c16fc4fa4f
I have been trying to increase the accuracy of real_space routines.
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Mixing real space and q space algorithm paradigms results in fast but not-so-accurate results
various remedies I have cooked up failed mi to show a significant increase in accuracy.
Some comments, and acknowledgement of tqr+real_space results in a significant
drift in charge follows.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6357 c92efa57-630b-4861-b058-cf58834340f0
2010-02-04 20:57:41 +00:00
dec21b199a
1) real space calbec parallelization.
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(and this time I am submitting to correct CVS I hope)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6356 c92efa57-630b-4861-b058-cf58834340f0
2010-02-04 17:21:21 +00:00
c8a795d895
In becmod, the becp was not reset when initialised. In init_wfc spsi is called through rotate_wfc without
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any prior call to calbec, thus a random becp is used. This randomness apparently does not pose a problem,
but in some cases, especially if you are playing with big arrays such as in real_space implementation,
very big values appear, leading to wacky results.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6355 c92efa57-630b-4861-b058-cf58834340f0
2010-02-04 12:08:14 +00:00
c4326d9a08
task_groups.f90: src cleanup (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6354 c92efa57-630b-4861-b058-cf58834340f0
2010-02-04 08:26:33 +00:00
124644b12b
Normalize source code (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6353 c92efa57-630b-4861-b058-cf58834340f0
2010-02-04 08:26:28 +00:00
0f6969c681
allocate_fft.f90: src cleanup (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6352 c92efa57-630b-4861-b058-cf58834340f0
2010-02-04 08:26:22 +00:00
74d9b5ebd6
Fixed check if a symmetry group is really a group (it wasn't working in some
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cases with fractional translations). The problem with symmetrization in some
simple cases (e.g. Si with origin in the middle on bond) is still there
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6351 c92efa57-630b-4861-b058-cf58834340f0
2010-02-04 07:24:18 +00:00
ff4bef9a42
Split out routine compute_energies (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6350 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 16:41:02 +00:00
4c9c1fd6af
pw2casino: Remove unused variables (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6349 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 16:39:53 +00:00
57ffc146b9
pw2casino: Source formatting (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6348 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 16:39:38 +00:00
7a35684787
pw2casino: Split of write_casino_pwfn to new file pw2casino_write.f90 (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6347 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 16:39:07 +00:00
c608297ced
pw2casino: rename "compute_casino" to "write_casino_pwfn" (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6346 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 16:38:24 +00:00
ee60d697d0
pw2casino: Sort g vectors (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6345 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 16:37:14 +00:00
e550fca233
pw2casino: gather data from different nodes (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6344 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 16:36:36 +00:00
03679920f4
pw2casino: Fix whitespace (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6343 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 16:34:00 +00:00
640b27cb6a
HSE now correct
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6342 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 14:17:02 +00:00
7c2f61f886
HSE functional now correct
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6341 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 14:16:33 +00:00
6846e02242
added example for HSE, now is nice first PBE0 then HSE
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6340 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 14:15:59 +00:00
da8c13c45b
added reference for HSE example
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6339 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 14:15:08 +00:00
cedf65b61f
erase line PARA_PREFIX = mpirun -np 2 in environment_variables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6338 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 10:42:51 +00:00
d7e8884c8e
updated example WANNIER
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6337 c92efa57-630b-4861-b058-cf58834340f0
2010-02-01 16:07:44 +00:00
2d66c484e6
Some compilers don't like lines too long
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6336 c92efa57-630b-4861-b058-cf58834340f0
2010-01-31 16:33:17 +00:00
6c008beb71
The data-file.xml is not removed in a band structure calculation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6335 c92efa57-630b-4861-b058-cf58834340f0
2010-01-30 12:59:04 +00:00
a45094651e
Apparently there is a problem with the character tables of the S_4 double
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group. Please report any problem that you might find with S_4.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6334 c92efa57-630b-4861-b058-cf58834340f0
2010-01-30 12:40:11 +00:00
1459dae66a
Some cleanup and tidying up
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6333 c92efa57-630b-4861-b058-cf58834340f0
2010-01-29 18:09:36 +00:00
ebc6fbb7a5
The quantization axis in compute_rho is now chosen compatible with the
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point group symmetry.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6332 c92efa57-630b-4861-b058-cf58834340f0
2010-01-29 17:02:16 +00:00
28209081c6
Removed an old tentative to improve the noncollinear-gga case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6331 c92efa57-630b-4861-b058-cf58834340f0
2010-01-29 16:52:32 +00:00
giannozz