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6100 Commits

Author SHA1 Message Date
paulatto 134d3ae78b Wrong dimension declared for ityp 
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6266 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-07 12:08:50 +00:00
paulatto 8a58de22ef Array comp_irr_iq was set to zero even when not allocated, causing 
segmentation faults on some compiler/system.
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6265 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-07 10:55:16 +00:00
giannozz bd651b108c Better (?) algorithm for G-space symmetrization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6264 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-06 16:54:57 +00:00
ccavazzoni a17b27ed50 check on number of plane wave (npwx) should be modified 
for parallel execution (npwx is local whereas nbnd is global),
otherwise it fails when using lots of processors.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6263 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-23 22:51:39 +00:00
giannozz cb6ca1b3ec Spelling errors 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6262 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-23 13:26:35 +00:00
giannozz 315487eef5 Parallel distributed reciprocal-space symmetrization. Not a big deal 
(large system have seldom symmetries) and not a big effort either (but
the variable-cell case was really nasty, due to the loss of G-vector
ordering). Currently the new routines are hidden into module symme and
called by wrappers that make it simple to revert to the old algorithm.
It works for all examples in tests/ in both serial and parallel execution,
but needs real-life testing. In the noncolinear case the results seem to
be invariant with respect to usage of S or S^-1 to rotate the magnetization,
so more testing (or a more reliable theory) is needed.

For the time being, it works only for PW and (untested) PP. PHonon etc
still use the old-fashioned real-space symmetrization.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6261 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-22 17:01:28 +00:00
giannozz f0c178fbb8 Previous "small" change was not correct 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6260 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-22 15:51:10 +00:00
giannozz a27cf81d98 A few minor changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6259 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-22 13:50:33 +00:00
giannozz 188903c6ee Ooops, previous commit hadn't disappeared after all... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6258 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-21 17:59:44 +00:00
giannozz 6faa565519 (re-commit of a change that went missing in the upgrade of qe-forge) 
Symmetrization of the charge density for the gamma_only case is no longer
performed (it is not needed). Symmetrization of forces and stresses is
still performed to prevent loss of symmetry during structural optimization.
Minor numerical differences may follow, but I haven't noticed any nasty
side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6257 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-21 17:57:39 +00:00
giannozz 3433c9a1d9 Removed symmetrization of the charge density in the gamma-only case. I don't 
think there will be any side effects, but in case, it is easy to revert to
the previous case (by just removing a "go to"). In principle, symmetrization
of the charge density is needed only if we have k-points in the BZ that are
not in the IBZ. Symmetrization of forces and stresses is still there, because
it ensures the correct symmetry.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6256 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-19 17:24:00 +00:00
giannozz 629c88cc4f call to environment_end displaced after cpu time report so that it makes 
the final printout


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6255 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-18 12:38:02 +00:00
dalcorso 9cf8471014 Too many lines removed in previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6254 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-18 09:08:47 +00:00
dalcorso a78c1f9c09 Cleanup. An unused file was opened but not closed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6253 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-18 08:46:09 +00:00
giannozz f3c6c2b59b USer guide updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6252 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-15 20:30:13 +00:00
giannozz 197f6e7964 Configure cleanup and simplification. The unthreaded verison of MKL is 
now linked by default. Should work with recent versions of MKL as well.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6251 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-15 12:35:55 +00:00
obm 400924d384 Tight merge with espresso step 1, addusdens 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6250 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-15 10:55:43 +00:00
obm a12cff2d29 This is the first part in my effort to merge TDDFPT with QE more tightly. I have eleminated disambigious 
subroutines which basically do the same with only slight modifications. However, this requires some technical
touches to PWSCF. I am trying to keep this organic and minimal-impact since QE still lacks a SDE.
I will be adding the changes gradually as the tests complete.

In this part I add rho as a explictly read variable in addusdens, since it is used for "response charge densit
y"
not the "ground state density" in TDDFPT code. PWSCF tests show no impact. Please check.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6249 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-15 10:51:12 +00:00
obm 5695fa178c Development intermediate step 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6248 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-14 11:16:02 +00:00
ccavazzoni 148576a7c6 - a syntax error in a write statement was causing ibm compiler to stop 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6247 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-12 17:18:59 +00:00
giannozz 2d451be769 Support for intel compilers v.7 and earlier (ifc) removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6246 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-12 15:10:15 +00:00
giannozz a3890995d1 Added some documentation for plot_num=17 (all-electron valence charge density) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6245 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-12 14:30:55 +00:00
giannozz c72f01195d Minor changes to increase clarity (or decrease obscurity) of configure 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6244 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-12 11:16:36 +00:00
giannozz 8cf9fe9ffc Format "x" not standard, replaced by "1x" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6243 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-12 09:51:08 +00:00
giannozz c0356e87a8 All remains of obsolete stm_wfc_matching option removed, documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6242 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-12 09:50:13 +00:00
giannozz 6a1776186d Minor update for ifort: -i-static is deprecated and replaced by -static-intel 
since ifort v.10


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6241 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-11 17:18:35 +00:00
dalcorso e0e57bb8b3 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6240 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-11 09:59:00 +00:00
dalcorso 8c23c1b256 Small changes: print also the core correction contribution to the forces 
when DEBUG is true.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6239 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-10 17:10:16 +00:00
giannozz 2205f806be Bug in read_rho for spin-polarized case - courtesy by Andrea Ferretti 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6238 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-09 16:53:08 +00:00
aschauer a2ced1810c Bug fixes and output cleanup for cp.x autopilot 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6237 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-09 15:41:54 +00:00
degironc 750058a6ab bug fix: testing oder for PBEsol and PBE inverted, otherwise PBE would be 
incorrectly recognized even when PBEsol is specified.
         Thanks to Nicholas E. Singh-Miller


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6236 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-09 12:40:45 +00:00
ccavazzoni 5c3b4173b8 - eigenvalues cannot be computed diagonalizing lambda 
without iterative wave functions orthogonalization (ortho).
  Matrix lambda is zero when gram-schmidt is used.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6235 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-06 15:27:48 +00:00
giannozz a00e38c661 Documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6234 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-04 16:23:17 +00:00
dalcorso be8935fcd9 Try to improve the load balance among images in the phonon parallelization. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6233 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-03 15:10:48 +00:00
dalcorso f82b198334 Bug fix: in some cases ierr was not initialized. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6232 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-03 08:53:21 +00:00
obm 040277528a Continuation runs re-implemented 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6231 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-02 16:25:13 +00:00
giannozz 958655432b The English of the error message just added was less than satisfactory 
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
giannozz 81ea8f002c Added check to prevent usage of iterative diagonalization where it cannot work 
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
giannozz 233a5e336f Printout of information on Gamma tricks was done before gamma_only was set. 
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
giannozz 8ca742d1f6 Small bug: invmat should not be called with the same matrix in input and in 
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
obm d7bee27aef small bugfix 
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
dalcorso 80ed6d2fac elph and image parallelization not implemented yet. Introduced a check in 
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
ccavazzoni ebaa37dedd - romoving old stuff 
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
dalcorso 45e6bfe32c Another small update due to previous commit. 
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
dalcorso 839221ccd9 Small update needed after last commit. 
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
dalcorso 931ec92fcb Image parallelization of the phonon code. Some ideas on how to split 
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
obm 5fe74d903f Debugging for Cineca 
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
obm ab2ebcae3f BUGFIX: no_hxc flag was not parallelized 
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
giannozz 7c27df2018 Redirection with -inp file added for uniformity with all other codes 
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
obm 27255a4943 Examples bug fix 
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