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Author SHA1 Message Date
giannozz 23bedbfc8e Minor update to the user guide 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7610 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-24 18:30:56 +00:00
marsamos c8db2b8a9a some update in user-guide 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7609 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-24 16:30:06 +00:00
marsamos 4436e33158 pw2casino part added to user-guide.tex. Courtesy of M. Towler 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7604 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-24 15:34:51 +00:00
marsamos 9933e7a443 new logo for democritos 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7599 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-23 16:07:40 +00:00
marsamos 000e775ab0 added --enable-exx to configure description, added small comments on PLUMED 
in user_guide.tex


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7596 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-23 10:47:05 +00:00
giannozz d5a4b5c192 tetrahedra + noncolinear spin fixed, courtesy of Yurii Timrov 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7551 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-07 10:54:10 +00:00
giannozz 699f738470 release-nots updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7550 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-07 10:25:34 +00:00
giannozz cc0a45a284 Release notes updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7532 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-28 14:19:32 +00:00
giannozz 1331fbf50c Minor glitches in documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7511 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-18 18:26:11 +00:00
marsamos 582b396e84 some updated in user_guide for neb calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7510 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-18 15:19:00 +00:00
giannozz f58f7ad1dd Minor cleanup in xml data file, minor pw-cp merge (calculation of number 
of atomic wavefunctions), minor documentation updates and corrections


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7507 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-17 21:27:28 +00:00
giannozz 21aba3738d Memory leak in CP with lda+U fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7486 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-10 11:42:30 +00:00
giannozz aa3843a34a Release-notes updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7432 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-22 14:37:34 +00:00
giannozz 8562c304ca Yet another piece of variable name harmonization: nps, nms (CP) => nls, nlsm 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7315 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-16 21:36:50 +00:00
giannozz b874d56953 Variable name harmonization: nm, np (CP) => nl, nlm (PW) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7314 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-16 17:43:29 +00:00
giannozz 9244034f74 More variable name cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7303 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-13 12:24:30 +00:00
giannozz 68eaa762c9 More variable harmonization: mill, mill_l, mill_g 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7302 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-13 11:15:43 +00:00
giannozz 58c9f19822 Minor updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7299 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-11 14:48:31 +00:00
giannozz 97d478d591 Seious bug: LSDA + Gamma-only + task groups = bad charge, due to work space 
not correctly reset to zero after each k-point


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7296 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-10 16:57:32 +00:00
giannozz a869becb55 More variable harmonization: ig1,ig2,ig3 => mill 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7278 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-05 13:07:09 +00:00
dalcorso c9ddfd6a8d Small problem in the user guide. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7272 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-30 16:05:38 +00:00
giannozz e2c7e18e80 Minor cleanup of unused variables + release notes updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7268 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-29 17:16:42 +00:00
giannozz 0de27f6c5e Minor dpcumentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7256 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-26 16:36:07 +00:00
giannozz 60b15869c2 More variable name harmonization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7249 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-23 17:03:37 +00:00
giannozz 61881b6dd2 Minor updates to the user guide, in particular for the new NEB (to be completed) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7235 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-20 18:18:29 +00:00
giannozz 1d0deb0ea0 Added an item for iotk errors 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7233 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-20 10:10:01 +00:00
giannozz dedf3a26a2 Bug fix on cppp.x: a spurious line was causing an error 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7229 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-19 12:18:52 +00:00
giannozz 473a19205a All references to EE/ subdirectory and to libraries in Multigrid/ removed. 
Calls to variables and routines in EE/ commented, for the time being.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-18 15:49:00 +00:00
giannozz 1687039e9a Added a few lines on qe-forge 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7214 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-13 20:07:07 +00:00
giannozz ad6940b7cd Stress with spin wasn't working due to a misplaced check. Release-notes, 
TODO, make.depends updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7211 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-13 08:38:25 +00:00
giannozz b8d28952a9 Release notes updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7200 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-08 15:39:34 +00:00
giannozz 7cea92501b Minor updates 
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
giannozz 9b500ec7ef Some more updates to the developer manual 
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
giannozz d4263783a6 User and developer guides updated 
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
giannozz 551814f777 'projwfc' option removed: it wasn't working for the spin-polarized case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7119 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-07 14:58:55 +00:00
degironc 939fd88dda image type changed from gif to png in latex2html commands. 
stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7114 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-06 10:42:55 +00:00
giannozz a561a61e98 Forgot to update GIPAW in previous commits, plus minor things (removal of 
unused routines and of unused variables)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7050 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 13:13:51 +00:00
giannozz 2507e79d67 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6990 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-18 15:14:13 +00:00
giannozz 169c41c59f Updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6976 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-17 16:24:15 +00:00
giannozz f8369dbb97 Documentation updates: last bug fixed, pseudopotentials 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6889 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-07 20:56:33 +00:00
nn245 62720c7af5 Fixes for "make clean" (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6863 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-25 11:25:57 +00:00
giannozz 5b90bdca99 Release Notes updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6856 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-23 11:40:43 +00:00
giannozz e61da95858 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6847 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-18 08:38:39 +00:00
giannozz 4d6bd87202 Minor documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6831 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-11 14:41:31 +00:00
giannozz d0b9992da1 Minor pw2wannier glitch (courtesy of Jonathan Yates) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6822 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-10 11:44:49 +00:00
dalcorso a65f49c75c Small changes. pdflatex crashed on my PC. And still it cannot process the 
command \begin{htmlonly}.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6811 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-01 16:00:22 +00:00
giannozz c98ab77ef1 Added calculation of DOS integrated over a volume (Guido Fratesi). 
The example has not yet been added (not sure where to add it)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6801 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-28 08:58:54 +00:00
giannozz 80d46b8c35 Missing deallocation was causing a crash of cp.x in NEB calculations. 
By the way: array step_pen should NOT be allocated except when used


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6792 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-26 10:38:03 +00:00
giannozz 9e313720bc Misc small corrections/updates/additions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6779 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-20 13:20:32 +00:00
giannozz 83bbb1d211 Obsolete and confufing variables iq* removed from phonon. Misc cleanup 
of unused variables, spelling errors, etc.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6772 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-17 11:21:25 +00:00
obm 8082e1d8ff Mac Os X 10.6 related info&touches 
!Warning: 64 bit support of intel compilers in Mac Os X 10.6.3 is buggy as of
11.1.088, any double complex on-the-fly constant passed to a subroutine i.e.
(1.d0,0.d0), is registered as a crazily small number.

!Warning: Trying to compile 64 bit using intel compilers 11.1.084 and below
results in very hard to debug errors, any on the fly double complex constant
overflows to a very small number leading to NaNs and unexpected zeroes everywhere

Intel compilers <11.067 are not supported under MacOs 10.6 (Linking Registers fail)

Be sure to use ranlib in compatibility mode


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6771 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-15 23:43:19 +00:00
giannozz 8b0be93109 Forgot to mention somebody who deserves a mention 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6762 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-12 09:57:46 +00:00
giannozz da5795826a Final details 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6738 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-07 07:55:14 +00:00
giannozz 53483653b9 Daily updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6737 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-06 21:10:32 +00:00
giannozz 1ffc2af581 Today's batch of updates to the user guide 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6731 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-05 20:35:17 +00:00
giannozz eb26eaf1de More updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6725 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-04 17:06:28 +00:00
giannozz 2b06b25b1f More updates to the user guide 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6707 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-03 20:45:20 +00:00
giannozz 9cc3307b1b More updates to the user guide 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6706 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-03 16:45:54 +00:00
giannozz 1a198fcaaa More updates to the user guide 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6697 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-02 14:54:34 +00:00
giannozz a56dcd8856 Updates: Mac OS-X fix, documentation in make.sys.in on how to link fortran 
blas and lapack. What is the usage of FLIB_TARGET by the way?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6694 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-02 10:14:50 +00:00
giannozz 9246bb8d19 More user guide updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6693 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-02 09:05:12 +00:00
giannozz d7b3709de6 More cleanup of the documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6691 c92efa57-630b-4861-b058-cf58834340f0
 2010-05-01 21:13:38 +00:00
giannozz ab04f3cae2 More documntation updating and beautyfing (or more likely, de-uglyfing) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6683 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-29 20:46:00 +00:00
giannozz 5190876fb7 Documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6681 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-29 16:46:25 +00:00
giannozz 9de143a9d9 Minor updates to documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6676 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-28 18:52:18 +00:00
giannozz 160d1ae3bb Various updateds to the documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6662 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-26 15:49:42 +00:00
giannozz e6d1de04f2 One more addition to the FAQ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6640 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-18 17:34:26 +00:00
giannozz 3c918159f4 A few updates to the FAQ's - many more needed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6623 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-13 13:51:58 +00:00
calandra d398528190 Modifications in the INPUT_XSPECTRA instruction file: 
1) Changed the citation to Gougoussis et al.

2) Additional informations concerning the extraction of the core
   wavefunction are included.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6590 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-02 04:14:53 +00:00
giannozz 7676b2f2de More updates to the user guide. Contributions are welcome... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6581 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-31 19:48:01 +00:00
giannozz 5c005f7024 User guide updated with latest news on gfortran. Removed obsolete file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6566 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-29 18:22:34 +00:00
dceresoli dfc04a3e54 Documentation updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6542 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-23 20:55:26 +00:00
giannozz ea2f0fa8b1 Dodumentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6513 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-18 21:56:54 +00:00
giannozz 134cc39ef6 Cleanup of configure: removed several obsolete cases. Documentation 
updated accordingly, removed old stuff.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6508 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-17 17:07:05 +00:00
giannozz 639b51d5a4 Documentation and Democritos logo updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6502 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-16 16:41:33 +00:00
giannozz a7a6097efe Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6497 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-16 11:27:21 +00:00
giannozz 4323dfa73e Ooops... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6416 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-16 12:18:40 +00:00
giannozz 83c7008704 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6405 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-13 11:52:02 +00:00
giannozz 14a9869c60 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6397 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-11 17:35:49 +00:00
giannozz 5e9087287d startingwfc='atomic+random' made the default instead of 'atomic', which 
seems to cause trouble quite often


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6317 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-26 11:48:13 +00:00
giannozz cbe390bdc2 More instances of nonstandard forms for "Quantum ESPRESSO" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6304 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-18 13:46:16 +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
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
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
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
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
giannozz abb9182ba8 Variable 'multiplicity' removed from input 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6214 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-24 09:10:27 +00:00
giannozz 6fbb4d0d16 Documentation updated: release_notes (PLEASE KEEP TRACK OF IMPORTANT STUFF), 
INPUT_LD1 (added short and likely wrong description of GIPAW generation,
based on available information, or lack of it)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6196 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-22 22:00:07 +00:00
ccavazzoni ff4c58f090 - empty states minimization removed from CP, 
it was already disabled since a while.
- Empty states can be computed in a more efficient and accurate way
  using PW at gamma directly from CP snapshot.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6190 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-21 17:14:58 +00:00
paulatto bfda49d039 An additional file is now generated by NEB calculations; it is called 
$prefix.crd and contains the path coordinates in pw.x input format.
Documentation updated (actually written) accordingly, I hope in the right
file.
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6161 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-17 10:51:35 +00:00
giannozz 3bbf926eea Wavefunction files for extrapolation are written to wfcdir, not to outdir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6157 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-17 05:36:23 +00:00
giannozz 1f354e4b0e Documentation on NEB updated with info provided by LP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6114 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-07 09:53:03 +00:00
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 4530a1b13a CVS description updated with a few hints 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6061 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-20 16:30:05 +00:00
giannozz e590e8247f Added a short note and link to external code performing Bader's analysis; 
removed obsolete code for Voronoi decomposition (which, by the way, ends
with "i" and not with "y")


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6052 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-20 10:16:44 +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 06967a0966 Section on MKL updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6032 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-17 06:51:20 +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 e3b4da007c Minor updates (configure in install/ etc) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5990 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-01 19:28:32 +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
degironc 4c1a5e47c8 variables nelec, nelup and neldw removed from input 
now only tot_charge, tot_magnetization (REAL!) and multiplicity are available.
documentation updated
inputs in examples, tests and cptest updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5949 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-18 13:30:27 +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
ccavazzoni 9ac168194a - obsolete cards removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5902 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-08 14:34:11 +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 a95b45ad07 Updated and corrected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5883 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-02 14:46:27 +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
kokalj 057275c6fb - adopting the tex files so that latex2html can make a decent job 
- also properly accouting for the dependencies in Makefile: latex2html program needs compiled tex file (it reads the aux file)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5806 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-03 10:47:31 +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 bf3af6870f Removed ARFLAGS_DYNAMICS - I don't think there is anybody still using 
PowerPC Macs with a buggy version of xlf requiring this workaround.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5739 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-23 08:23:39 +00:00
giannozz e7270a3358 Reference to QE-paper changed to the one on the preprint server: better not 
to assume that it is "in press", since it is not even resubmitted...


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5732 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-22 14:35:00 +00:00
giannozz 5822e77399 Packaging updated and simplified a little bit - now "make doc" makes pdf 
and html files in Doc/ for user guide and developer manual as well


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5729 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-22 13:32:58 +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
kokalj 4b39ba7f66 adding developers_man and user_guide to the list of latex files to be compiled 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5721 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-20 09:42:22 +00:00
kokalj eca6d8cb30 small adaptation needed by toplevel "make doc" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5709 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-17 08:42:54 +00:00
giannozz 1ae657518b Files renamed with their previous names 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5685 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-15 14:34:41 +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 720e6e2fdf First attempt to bring the developer manual back to cvs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5666 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-10 18:23:43 +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 1b7591a0b2 xc_type (CP) replaced by input_dft (same meaning, in PW). Documentation 
updated or added. B3LYP now is B3LYP and not B3LP (which is still valid)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5621 c92efa57-630b-4861-b058-cf58834340f0
 2009-06-23 08:47:26 +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 5594bed93a Missing pieces for DFT-D: tests, documentation (but not the gui) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5611 c92efa57-630b-4861-b058-cf58834340f0
 2009-06-15 14:24:17 +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
calandra 8ca5b718cb Added explanations for the new instructyions of the pwscf package. 
Christos Gougoussis and Matteo Calandra


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5585 c92efa57-630b-4861-b058-cf58834340f0
 2009-06-05 12:37:45 +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 4ce8d4ea7d More userguide tweaking 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5537 c92efa57-630b-4861-b058-cf58834340f0
 2009-04-29 10:43:43 +00:00
giannozz e5556bdccd User Guide almost complete (i.e. as incomplete as it used to be) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5536 c92efa57-630b-4861-b058-cf58834340f0
 2009-04-29 08:57:11 +00:00
giannozz 7748dea6e9 More cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5535 c92efa57-630b-4861-b058-cf58834340f0
 2009-04-28 16:27:37 +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 6d87a4f0f9 User Guide is back...presently only the introduction, which was updated 
so as to be in line with the content of the soon-to-(dis)apper QE-paper.
Please carefully check for consistency, affiliations, who didi what,
what is missing, etc etc


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5533 c92efa57-630b-4861-b058-cf58834340f0
 2009-04-28 10:41:51 +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
giannozz c398b47a24 Updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5528 c92efa57-630b-4861-b058-cf58834340f0
 2009-04-21 09:58:27 +00:00
giannozz 637d9c4d0d Updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5522 c92efa57-630b-4861-b058-cf58834340f0
 2009-04-15 07:11:48 +00:00
giannozz 7a7ff22042 Updated with info on the fortran-to-C string bug. Baris, please verify 
if your "compiler bug" is still around, remove your workarounds if not


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5508 c92efa57-630b-4861-b058-cf58834340f0
 2009-04-05 08:35:15 +00:00
giannozz f0148c65c7 Updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5497 c92efa57-630b-4861-b058-cf58834340f0
 2009-04-02 20:17:32 +00:00
giannozz 9258fc3cbb Added possibility to calculate Wannier functions through Jacobi rotations 
(for code CP) - Courtesy of Sylvie Stucki et al, IRRMA Lausanne


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5458 c92efa57-630b-4861-b058-cf58834340f0
 2009-03-04 10:43:48 +00:00
giannozz 6817a11771 Updated - please do not forget to mention fixed bugs here! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5382 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-04 18:16:41 +00:00
giannozz b6a6652874 starting_magnetization should not exceed +/- 1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5378 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-04 15:10:21 +00:00
paulatto bd70186e0b Detailed specification of previous bug-fix. 
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5376 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-04 14:14:10 +00:00
giannozz c9e34c0529 Complain if unexpected diagonalization is required 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5287 c92efa57-630b-4861-b058-cf58834340f0
 2008-11-21 17:36:45 +00:00