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191 Commits

Author SHA1 Message Date
giannozz 95cf2364ef Too many hyphens in "helpdoc --version", the correct syntax is "-version" 
Now "make doc" works again


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12886 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 16:54:59 +00:00
giannozz 7ce7d161bf Makefile simplification: TOPDIR is used to define the same LIBOBJS everywhere. 
In case of trouble, see instruction in the make.inc file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12840 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-25 19:27:31 +00:00
giannozz b83a89f58d NEB wasn't recognizing perfectly valid input data if a white space was present 
at the beginning of the line! release-notes updated with EPW stuff


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12817 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-20 14:51:13 +00:00
kokalj a7e8a80453 smallish (adding a @ref) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12798 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 19:04:20 +00:00
kokalj 8a4b1978b2 some small cosmetic changes in the "intro" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12754 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-16 14:51:58 +00:00
kokalj 78c33a4451 implementing the support for adding the QE version to the header of 
INPUT_*.html|txt files; this is done by calling the helpdoc with the
--version option


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12753 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-16 14:50:43 +00:00
kokalj 6559bd98fa improving the NEB description with the aid of new helpdoc functionality. Using the "options" tag and some new HTML allowed formating of text (e.g. using @b (bold) on some places for emphasis) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12728 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-12 16:05:19 +00:00
kokalj d6ec3e9129 Enhancement with the implemented @ref's and @link's as to provide more user friendly description (in html file), bacause references to variables are now linked ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12714 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-10 17:35:52 +00:00
kokalj 5ca293332c some typos corrected ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12702 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-09 17:08:46 +00:00
kokalj 482854d88a the *.def --> *.xml --> *.html transformation depends on the input_xx.xsl file; adding the dependency 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12695 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-09 16:10:33 +00:00
kokalj 1267ef6d76 in the previous commit, the specs of BEGIN_POSITIONS/END_POSITIONS supercard were forgoten 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12694 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-09 16:08:05 +00:00
kokalj 4d8ad849a3 1. better description of the neb.x input using the newly implemented supercard tags 
2. some minor stylistic enhacements
3. all tabs expanded into white-spaces


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12690 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-09 12:53:09 +00:00
kokalj 3e9adf8d51 very minor: a bit nicer layout in intro ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12644 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-02 13:58:30 +00:00
giannozz 02ce4df8d6 make.sys => make.inc. All other codes using make.sys should modify their build 
mechanism accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12539 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-25 07:26:50 +00:00
giannozz 7a1424c9b7 Fix for NEB+hybrid functionals (courtesy of Daveide Colleoni) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12391 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-05 21:08:14 +00:00
giannozz df30a665aa Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 
prevent trouble with OS-X. May or may not work (it won't unless configure
is updated: please somebody with v.2.63 of autoconf do it), may turn out to
be obsolete anyway.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12364 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-27 14:53:38 +00:00
spigafi 02331b28b7 Update version number in the documentation. I always forget to do it... do it now instead of at the last moment 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12360 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-25 20:40:08 +00:00
giannozz 04e7467236 Missing dependency maybe the reason why parallel make and buildbot don't work 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12076 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-27 10:02:48 +00:00
giannozz 1fea499fae Since we are in the process of moving stuff around, I think it is a good 
moment to get rid of flib/, whose usefulness is far from obvious. The content
of flib/ is now in Modules/. Many makefiles updated and little more. 

Packages using QE routines should just remove links to flib/flib.a.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12072 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-26 12:51:02 +00:00
ccavazzoni b9da770dff - Changes for LAXlib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12062 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-23 20:10:10 +00:00
ccavazzoni e16c7a1448 - according to the cray compiler path_interpolation apparently need libneb.a (to link path_format) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12017 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-19 23:24:16 +00:00
ccavazzoni 033aa3a979 - strings need a continuation character when a continued in a new line. 
Picky compilers may complain


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12016 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-19 23:19:01 +00:00
giannozz 1bb16ac2c1 Minor udpdates to documentation, version number updated to 5.3 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11966 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-08 15:25:24 +00:00
giannozz 995b8ecfeb Extrapolation machinery moved to a module, related variables removed from 
control_flags; no other changes. A few updates to make.depend files.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11933 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-02 13:24:44 +00:00
giannozz d6fb4dbeef Charge density and wavefunction extrapolation in NEB collected into a single 
place. No change (yet) to file format or to its logic (or lack of it)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11932 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-02 09:19:15 +00:00
giannozz 80c8f196b0 A few make.depend files updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11912 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-16 21:23:39 +00:00
giannozz 3606bffe8f More remopval of confusing references to "istep" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11906 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-15 17:41:47 +00:00
giannozz 9b9a8ae990 Default temporary directory for test script made uniform 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11901 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-08 18:38:28 +00:00
giannozz ee958ec3ee Writing to unit 0 shouldn't be done anywhere, since the outcome differs on 
different machines. Removed a debug printout in path_read_cards_module,
sources passed through the "normalizer" (many changes but nothing substantial)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11900 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-08 12:07:31 +00:00
ccavazzoni fdf7766648 - FFT Modules replaced by FFTXlib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-21 10:37:48 +00:00
giannozz b5db8d6d76 Standard F2003 calls to: get_environment_variable, get_command_argument, 
command_argument_count, flush, are used everywhere instead of wrappers.
Some old versions of compilers may no longer work.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11759 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-24 10:24:03 +00:00
giannozz 9592f95ef4 Wrappers for iargc, getarg, getenv used everywhere. Next step: replace them 
with standard calls if accepted by all relevant compilers


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11744 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-21 21:04:37 +00:00
giannozz c914890b4a More fixes for NAG compiler, activated by -D__NAG, for iargc, getarg intrinsic 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11742 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-20 09:10:55 +00:00
giannozz 5e6bc8d91d Declaration of unused variables removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11739 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-19 18:05:36 +00:00
giannozz def4841da0 Version update, removed obsolete image 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11737 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-18 09:47:10 +00:00
giannozz 75eedf33e4 Added missing example for ESM with NEB 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11677 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-14 20:04:40 +00:00
giannozz cd0f8332d2 New version of ESM, courtesy of Minoru Otani 
1. rewritten the core part of the ESM to improve readability and efficiency 
   of the code (esm.f90).
2. introduce a new function (exp_erfc(x,y) = exp(x) * erfc(y)) to avoid 
   getting “NaN” in particular case.
4. two dimensional (xy plane) average charge density and electrostatic
   potentials are printed out to ‘prefix.esm1’ instead of stdout
3. make ESM calculation compatible with the NEB (neb.x).
4. introduce the constant bias potential (constant-mu) 
   (PRL 109, 266101 (2012)) feature to both pw.x and neb.x.
5. write ESM information in the XML file (One can use post-processing program
   such as pp.x).
6. including various example calculations. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11662 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-30 11:48:07 +00:00
spigafi 44eb13bdc6 Updated various version numbers 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11600 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-20 15:15:13 +00:00
giannozz 0a72e3ca4a Misspells + removal of unused routine 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11548 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-20 16:56:36 +00:00
giannozz 374ca246ea Version number updated to 5.1.2 everywhere 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11405 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-21 09:27:03 +00:00
giannozz 9e9d96e812 "environ" should now work together with NEB, courtesy of Oliviero 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11287 c92efa57-630b-4861-b058-cf58834340f0
 2014-12-05 18:01:24 +00:00
giannozz b35c33271f Incorrect message 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11270 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-14 17:19:11 +00:00
giannozz 9c8547e382 Version numbers updated to 5.1.1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11230 c92efa57-630b-4861-b058-cf58834340f0
 2014-10-16 13:48:55 +00:00
giannozz 6e5872867a Unused variables removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11212 c92efa57-630b-4861-b058-cf58834340f0
 2014-10-02 09:26:05 +00:00
giannozz e9293bffd7 Updates to version number in preparation of next release 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10860 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-09 08:41:02 +00:00
giannozz 7c01062ba0 Final (?) set of changes to the build system, especially for Windows (Axel) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10590 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-07 21:06:06 +00:00
giannozz b8ed151b94 Patch from Axel for Windows (mingw) build, plus other minor fixes here and 
there, plus more mp_global replaced by specific modules. Xspectra added to
"make all".


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10576 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-05 08:32:42 +00:00
giannozz 95600c8582 More cleanup of parallel modules: mp_global no longer contains references to 
variables for the "world" MPI communicator. The latter are to be found in 
world_comm instead. mp_global should be used only to start and to end the
various parallelization levels. Many small but harmless changes: a few 
variables removed or moved to another module in most cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10558 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-27 09:09:10 +00:00
giannozz 1976e0715c Removal of tabulators. There are many more in iotk and QHA, though 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10525 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 12:59:30 +00:00
ccavazzoni 34781504de - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10511 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-06 19:09:46 +00:00