Commit Graph

26 Commits

Author SHA1 Message Date
marsamos 558efe27a0 small update for doc (P.Giannozzi)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6078 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 10:22:28 +00:00
giannozz 9dcdcb6172 ortho_para removed from input variables (it has been declared obsoclescent
since a long time)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6047 c92efa57-630b-4861-b058-cf58834340f0
2009-10-19 19:56:33 +00:00
giannozz a82bc15203 User Guide updated with some info on exact exchaneg calculations
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6029 c92efa57-630b-4861-b058-cf58834340f0
2009-10-16 07:26:49 +00:00
giannozz 3aaaf770f9 Bug fix: DFT-D wasn't working with pools
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5983 c92efa57-630b-4861-b058-cf58834340f0
2009-09-29 15:24:29 +00:00
giannozz 1bd3370701 Namelist &phonon and related variables removed from PWscf. It wasn't working
any longer since a long time. Documentation and GUI updated (no warranty the
latter works). Further cleanup of nelec, neldw, nelup in the documentation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5968 c92efa57-630b-4861-b058-cf58834340f0
2009-09-24 19:44:04 +00:00
giannozz 79f2ca2262 Nonlinear core corrections in Gamma-only phonon code fixed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5939 c92efa57-630b-4861-b058-cf58834340f0
2009-09-18 09:42:36 +00:00
sclauzer 54612f051c BUG FIX: check of lspinorb flag consistency was assuming wrong precedence of .neqv. operator.
Small fix to the print out of the scattering energy (when Nchannels=0).
GS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5896 c92efa57-630b-4861-b058-cf58834340f0
2009-09-07 10:30:34 +00:00
giannozz 21b029beff CP: one more bug in velocity rescaling; unused file removed; daily test
updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5894 c92efa57-630b-4861-b058-cf58834340f0
2009-09-07 08:35:48 +00:00
giannozz e33da3f4ee Updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5881 c92efa57-630b-4861-b058-cf58834340f0
2009-09-02 13:05:29 +00:00
giannozz 54d31284f8 Removed SHMEM, Makefiloes and make.depend updated; lenght => length ; misc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5814 c92efa57-630b-4861-b058-cf58834340f0
2009-08-04 14:34:32 +00:00
giannozz afec752184 End of this set of not-so-fundamental changes. Summary:
1) no more f_defs.h file to be included in fortran files
2) all CMPLX explicitly defined as CMPLX(...,KIND=dp)
3) blas/lapack names in lowercase (not all of them, actually)
4) documentation accordingly updated (plus unrelated changes to user_guide)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5805 c92efa57-630b-4861-b058-cf58834340f0
2009-08-03 09:19:02 +00:00
giannozz 518beb8235 QE paper updated with all names
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5772 c92efa57-630b-4861-b058-cf58834340f0
2009-07-29 15:05:56 +00:00
giannozz 7196ae2e61 User guide updated: first attempt to explain mixed MPI-OpenMP parallelization
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5761 c92efa57-630b-4861-b058-cf58834340f0
2009-07-29 08:15:27 +00:00
giannozz f247b97df0 OLYP fixes, courtesy of Latevi Max Lawson Daku
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5740 c92efa57-630b-4861-b058-cf58834340f0
2009-07-23 09:12:26 +00:00
giannozz 097b224fac Minor corrections
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5727 c92efa57-630b-4861-b058-cf58834340f0
2009-07-22 08:22:13 +00:00
giannozz c2a9b5fd20 Updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5684 c92efa57-630b-4861-b058-cf58834340f0
2009-07-15 10:15:30 +00:00
giannozz a5ed701236 Added item for a last-minute bug - still waiting for contributions to
release-notes: what should we put in there??? added pdf pictures for
pdflatex. Not sure what the most transferrable way to include graphics
into tex file is. This one is the only one that works on my stupid PC


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5681 c92efa57-630b-4861-b058-cf58834340f0
2009-07-14 17:01:59 +00:00
giannozz c39b668572 Documentation updated. Please add whatever is needed to file release-notes.
The user guide needs to be verified for completeness and accuracy; then itl
also needs some beautification
exact


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5664 c92efa57-630b-4861-b058-cf58834340f0
2009-07-10 16:43:48 +00:00
giannozz 81094cf33f Serious bug in plotting code "pp.x" . All plots requiring Fourier space
interpolation, i.e.: 1d, 2d, user-supplied 3d grid, spherical average,
yield incorrect results if performed on data produced by pw.x using
Gamma-only option (and of course the same holds for cp.x data). This
commit introduces a workaround that works (around) only if the desired
data is first saved to file, then plotted, using pp.x . A better workaround
would be needed, but I think it is wiser to rethink pp.x,  the way it
is structured, the way it (doesn't) works.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5625 c92efa57-630b-4861-b058-cf58834340f0
2009-06-25 13:16:39 +00:00
giannozz 0fa226ed83 Please do not forget to update release-notes every time something new is
added or a bug is fixed or whatever relevant happens!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5618 c92efa57-630b-4861-b058-cf58834340f0
2009-06-18 10:45:19 +00:00
giannozz 0ac43cecf4 Added statement about the dangers of tabs, dos cr-lf characters, and the like
(that nobody will understand since nobody knows what we are talking about)
Added note in release-notes about dft-d - please complete Doc/release-notes!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5612 c92efa57-630b-4861-b058-cf58834340f0
2009-06-15 15:36:26 +00:00
giannozz e0c68c0dda New functionals (courtesy of William Parker, Ohio State Univ.):
PBEsol and WC (Wu-Cohen)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5590 c92efa57-630b-4861-b058-cf58834340f0
2009-06-10 13:31:29 +00:00
giannozz a18430ab8c Updated again (sorry, I hadn't noticed an item that was not only replicated
but also no linger valid)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5575 c92efa57-630b-4861-b058-cf58834340f0
2009-06-02 13:44:18 +00:00
giannozz d82e85e213 Updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5574 c92efa57-630b-4861-b058-cf58834340f0
2009-06-02 13:38:48 +00:00
giannozz 5cfc9a3e02 Installation section added to user guide. I am impressed by the number
of things that should have been updated but weren't (and I didn't even
lok carefully).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5534 c92efa57-630b-4861-b058-cf58834340f0
2009-04-28 15:13:27 +00:00
giannozz 93fd6c352f File BUGS renamed to release-notes. This file should contain:
- what is new in the current release
- bugs the were present in previous releases and fixed by this release
PLEASE DO NOT FORGET TO UPDATE THIS FILE EVERY TIME YOU FIX A BUG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5530 c92efa57-630b-4861-b058-cf58834340f0
2009-04-22 15:07:34 +00:00