scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
10,813 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

46 Commits

Author SHA1 Message Date
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
dceresoli 3a71b9c7e2 documented xyz mode 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11393 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-13 12:51:41 +00:00
hsinyu fb0d85d2f9 Add some more comments in the CPV/src/exx_module.f90 error criteria 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11240 c92efa57-630b-4861-b058-cf58834340f0
 2014-10-28 22:19:25 +00:00
hsinyu 2fa56d7e80 Add some description on ion_damping variable, and AUTOPILOT Card 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11238 c92efa57-630b-4861-b058-cf58834340f0
 2014-10-25 21:23:49 +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 c01a46d76c Card ESR replaced by a signle variable "iesr" in &ions; documentation added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11217 c92efa57-630b-4861-b058-cf58834340f0
 2014-10-02 16:59:00 +00:00
giannozz 7bae3e8ca7 Eccess brace + misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11206 c92efa57-630b-4861-b058-cf58834340f0
 2014-09-30 04:59:09 +00:00
giannozz 1adf148c05 Documentation for ATOMIC_FORCES card added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11201 c92efa57-630b-4861-b058-cf58834340f0
 2014-09-24 12:23:56 +00:00
hsinyu 808d47c935 updated CPV/Doc and CPV/examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11186 c92efa57-630b-4861-b058-cf58834340f0
 2014-09-20 00:11:04 +00:00
hsinyu 6b9abe3703 mv exx_module description to Doc/user_guide 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11177 c92efa57-630b-4861-b058-cf58834340f0
 2014-09-20 00:10:32 +00:00
giannozz 380b6a2112 Removal of unused SIC-related variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11174 c92efa57-630b-4861-b058-cf58834340f0
 2014-09-18 07:34:34 +00:00
hsinyu d0ff938eec EXX with Wannier functions in CPV input documentation update 
--Ts line, and those below, will be ignored--

M    CPV/Doc/INPUT_CP.def


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11157 c92efa57-630b-4861-b058-cf58834340f0
 2014-09-11 15:31:39 +00:00
giannozz 24b26f5599 Info on van der Waals corrections: Grimme, XDM, Tkatchenko-Scheffler, added 
to data file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11131 c92efa57-630b-4861-b058-cf58834340f0
 2014-08-04 16:09:10 +00:00
giannozz c1b72fa44f Added TB09 functional, from libxc, courtesy of Eric Germaneau. 
Added two small files from libxc. Compile with -D__LIBXC, link with libxc:
-L/dir/where/libxc/is -lxcf90 -lxc
User guides updated with a reshuffling of names: contributors to all of QE
(in particular, most functionals) are listed in the user guide of QE and
not in the one of PW. make.depend updated

This is just to avoid that the work done is lost. It should be a first step 
towards better organization of XC functionals. We should seriously consider
one of the following options:
1. move to libxc, getting rid of all duplicated functionals, keeping only
   those that are not available in libxc;
2. add the possibility to use any functional from libxc (currently only a few
   can be used). This may require serious restructuring work in our XC
   functional (il-)logic, that has become clumsy, obscure and redundant


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11075 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-08 10:57:02 +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 454417b456 Starting from velocities read from input is implemented. To be tested. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10733 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-06 15:48:18 +00:00
giannozz 14383b42b9 Some updates to input documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10505 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-03 08:38:28 +00:00
giannozz b43bb27ce1 Same for CP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10504 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-03 08:29:37 +00:00
giannozz 8d7a616789 Documentation updated with latest developments 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10419 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-02 19:17:55 +00:00
giannozz d7a8231ddb Fortran instruction "read(string,*) something" does not read anything if 
"string" starts with a "/", leaving "something" unchanged. This may lead
to a rather obscure behavior. Added warning in documentation.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10343 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-02 17:08:14 +00:00
giannozz 857f524175 Bug in exx.f90 (courtesy of Simone Ziraldo): bad array copy if nopool=1, 
plus minor things here and there 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10335 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-25 13:30:44 +00:00
giannozz 722f0b59a8 Options for "cell_dofree" updated. Not sure at all the various "shape" cases 
are implemented, though, in CP. Removed remork about non-existent symmetry!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9954 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-07 16:51:19 +00:00
giannozz 26d0c57330 More fixes to the documentation by Giovanni & Andrea 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9953 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-07 16:43:27 +00:00
giannozz 9be6f7c79c Added note about case ibrav=-5 as suggested by Giovanni Pizzi and Andrea 
Cepellotti


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9952 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-07 16:40:14 +00:00
giannozz 652f460dfa There is no reason to have command-line options so looooong. I have introduced 
a few shorthands (-i, -ni, -nk, -nb, -nt, -nd) with obvious meaning and updated
the documentation. The old syntax will still work. Cleanup of routines catching
command-line options. More serious cleanup of the entire stuff is anyway needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9819 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 21:52:32 +00:00
giannozz 2b5c68a187 Small mistake in documentation fixed, courtesy of Yi Yao 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9768 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-11 09:11:06 +00:00
giannozz 54e626cee1 Minor corrections to both documentation and code reading atomic positions 
and cell parameters. Deprecated ways of passing structural data clearly
marked as such.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9700 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-12 11:02:15 +00:00
giannozz 885d60fec1 Even more pedantic description of variables for cell and atomic positions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9698 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-11 21:42:50 +00:00
giannozz 0f1d8b3f39 Misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9658 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-22 16:22:42 +00:00
giannozz 8dcdb59e5d We cannot change the behavior of namelists accepting "!" as comment 
marker, but we can accept "!" as well in CARDS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9636 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-21 13:34:21 +00:00
giannozz 705f35f7fe Apparently it was explained nowhere how to have comment lines in QE 
input data files


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9629 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-19 10:08:12 +00:00
giannozz 5bcc1cb7b7 I don't see any good reason not to honor the prefix.EXIT file also in 
the temporary directory


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9583 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-26 09:51:54 +00:00
marsamos ffb590b5a8 version changed in doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9394 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-29 12:38:30 +00:00
giannozz 0969f5253a Fix documentation about electric-field CP< ad check on electroc-fiels PW 
(suggested by Gabriele Sclauzero)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8777 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-12 21:28:40 +00:00
giannozz 3b96ff4cbf Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8776 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-12 06:49:38 +00:00
giannozz b514312333 Auxiliary program wfdd.x moved into CP, since it is devised to be used in conjunction with the Wannier-function version of CP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8768 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-10 21:24:28 +00:00
giannozz 827ef275c6 Removal of unused and undocumented option setnfi 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8677 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-17 18:40:28 +00:00
giannozz 524186b0ff Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8551 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-29 21:53:01 +00:00
giannozz 3ee4f7be5b Documentation of cell_dofree updated to reflect what it actually does 
(I think: no warranty). Basically, most options were implemented only
for orthogonal axis and the documentation was seriously misleading


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8517 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 16:21:44 +00:00
kokalj 7d3aee626c changing doc-def/input_xx.xsl to dev-tools/input_xx.xsl 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8489 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 12:07:16 +00:00
marsamos d909171c23 some cleaning of Doc's Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8484 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 11:10:18 +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
giannozz aec3ca4aaa "informations" => "information" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8402 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-07 20:52:41 +00:00
giannozz d6b704074c Max number of occupations specified (it was written only in the code) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8343 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-15 17:10:47 +00:00
marsamos e2a1cc42ec erased Using CP part in main doc. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8109 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-25 13:58:11 +00:00
marsamos 0b4798f3cd CPV Doc now in dir CPV/Doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8108 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-25 13:54:25 +00:00