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Author SHA1 Message Date
giannozz a9f18e493e Charge density mixing is no longer replicated on different pools if 
parallelizing over k-point; mixed quantities are computed on a single 
pool and broadcast to all others. This should be the final fix to the
various problems of v.5 and previous with k-point parallelization. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9432 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-18 18:55:00 +00:00
giannozz 3f2a06d787 Yet another XC glitch fixed (thanks to Guido R.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9423 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-12 11:53:00 +00:00
giannozz c07092eab5 Updated with instructions for Cray XE6 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9419 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-11 19:50:47 +00:00
giannozz 1f559c2206 Developer manual updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9401 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-30 13:53:33 +00:00
marsamos e6abe1d2f7 change verion number 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9395 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-29 12:46:28 +00:00
giannozz 107b18d36a release-notes added, with pro-memoria 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9390 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-28 20:19:20 +00:00
giannozz e5fba5a553 Example for usage of task groups had incorrect numbers! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9383 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-27 21:00:17 +00:00
anonymous f879cdc7a3 Update to the list of fixed bugs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9327 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-18 05:41:17 +00:00
anonymous 26cd88173f More bugs fixed + test of the previous weirdness of commit messages 
(apparently coming from "anonymous" instead of me)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9325 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-17 17:48:45 +00:00
anonymous eebedcb717 List of fixed bugs updated - please add more if you are aware of other bugs 
that were present in 5.0.1 and previous


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9324 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-17 17:29:32 +00:00
sclauzer 1ae489b65d Actually it was a small bug (fixed in previous commit). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9297 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-14 12:50:27 +00:00
giannozz 7edf7c75e1 Added warning about running tests and examples on too meny processors 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9218 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-24 18:59:07 +00:00
giannozz f3aed1e2eb MInor updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9217 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-24 13:42:39 +00:00
giannozz 9b834a04de Check on task groups + EXX added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9194 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-18 20:59:14 +00:00
giannozz 801db10bfb Cleanup of replicated constants: amconv => amu_ry 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9117 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-20 09:17:35 +00:00
giannozz dbe8fdcf3c New functional PBEQ2D (PRL 108, 126402 (2012)) courtesy of Letizia 
Chiodo - untested for now


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9108 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 16:54:48 +00:00
giannozz e713cc649a Stress for DFT-D in CP (may or may not work) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9106 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 14:01:29 +00:00
giannozz c2820e682d Missing conversion factor in masses read from file by matdyn.x 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9092 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-16 20:01:29 +00:00
giannozz 8df82da85d Added option --with-scalapack=intelmpi with obvious meaning 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9060 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-06 05:52:30 +00:00
giannozz f3f7c8ad5a Bug in stress apparently fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9033 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-25 06:20:56 +00:00
giannozz 98711a6a3f vdW-DF implementation for CP (experimental, no stress yet) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9014 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-20 17:16:40 +00:00
giannozz f231e7f158 Added SO-GGA and M06L meta-gga, contributed Yves Ferro. Missing 3/5 
factor added to potinit. For some obscure reason this produces a worse
starting point in the current metaGGA tests. M06L is numerically very
unstable: there is still something to be understood about the correct
implementation of metaGGA


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8993 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-14 09:26:40 +00:00
marsamos f26565990a espresso version in developer man updatep to 5.0. 
added link for GWL



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8979 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-11 13:12:54 +00:00
marsamos 5af39e23a3 GWW not distributed anymore. Line deleted in main Doc. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8978 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-11 10:14:20 +00:00
marsamos b393eb5acc small updates to makefiles 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8971 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-10 14:56:08 +00:00
marsamos ac74b5b5a5 XSpectra wrongly written in main user_guide 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8963 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-09 08:50:32 +00:00
marsamos 33d821e50c main user_guide updated for what concerns 
the new download, unpack, compilation
of the packages



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8960 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-09 08:31:58 +00:00
marsamos c545594259 small modif do main user_guide 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8948 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-04 11:29:51 +00:00
giannozz e41bd51487 Should have read what I wrote befaore commiting 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8871 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-10 17:25:18 +00:00
giannozz d4bb38d80b Added remark on Debian distribution 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8870 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-10 17:24:26 +00:00
giannozz a4837f7be2 Addition to acknowledgments 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8858 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-05 15:28:24 +00:00
giannozz 509a845418 FFT from ACML removed (were not working any longer and have never been 
really useful anyway); -D__ACML remved as well, documentation updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8795 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-17 15:26:26 +00:00
giannozz 4a6d178834 Misspells + minor updates to release-notes (including one announced but not 
yet committed fit)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8788 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-14 20:10:06 +00:00
giannozz e7b4927ce4 Genera QE user guide updated: removed part on performances that better fits the PWscf user guide 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8766 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-10 15:40:08 +00:00
giannozz 7c7b785364 Coommunicators in mix_pot reverted to previous value; mix_pot is 
actually used only in phonon so it can stay there. Makefiles and 
make.depend update


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8706 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-22 14:50:25 +00:00
giannozz 56b0ca1402 Cleanup of the "divide" routine. I also change the order of arguments 
so that input variables come first, output variables last. Minor 
documentatin updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8697 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-20 15:47:33 +00:00
giannozz bc4eaadeea Minor additions to the developers guide 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8675 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-17 15:59:26 +00:00
giannozz d1057f2a67 Fixed a minor bug in fhi2upf.f90 and a very serious bug in PW91 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8650 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-15 09:03:10 +00:00
giannozz 57cc1f013f More user guide and examples updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8633 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-13 20:28:38 +00:00
giannozz 01cb8e213b General user guide almost ready 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8619 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-13 11:36:34 +00:00
giannozz 5aa165020c Documentation pdates after removal of -DEXX 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8566 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-01 21:37:29 +00:00
giannozz 4379423a71 Some more updates to the user guides 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8562 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-30 22:12:32 +00:00
giannozz 85327cc836 More updates; sections between ***** should be checked and revised 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8556 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-30 12:48:44 +00:00
giannozz 70ba4531fc More updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8552 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-30 08:50:02 +00:00
giannozz 233ee84928 More user-guide redistribution 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8549 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-29 11:25:11 +00:00
giannozz 8e90f10e0c Trying to re-organize a single user guide into many of them 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8548 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-28 22:14:13 +00:00
giannozz 5d78fbdcec Misc updates to documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8547 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-28 21:12:47 +00:00
giannozz 9fe073cb8f release note updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8537 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-27 16:00:58 +00:00
giannozz 9553810367 Namelist names changed according to Tone's suggestion. Beware: this will 
break previous input data


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8485 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 11:13:04 +00:00
giannozz c02a66705c Some more files moved to their final locations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8481 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-19 20:22:56 +00:00