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12129 Commits

Author SHA1 Message Date
kokalj 27477e4f7e adding version number to INPUT_*.html|txt 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12813 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 18:00:18 +00:00
kokalj b8cbac42ab simplifying ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12812 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 17:26:41 +00:00
kokalj da19abcb10 adding input_xx.xsl dependency for *.def --> *.html transformation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12811 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 17:24:52 +00:00
giannozz c005d7465b Added support for newer GTH pseudopotentials, thanks (once more) to Sebastiano 
Caravati. Minor documentation updates.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12810 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 15:56:23 +00:00
kokalj 2a089c9c27 smallish ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12809 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 15:39:09 +00:00
kokalj f63150535d "check_gui" now produces a tentative guess-code for the definition of new variables for the PWgui 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12808 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 15:36:15 +00:00
kokalj 37df5cfb02 "check_gui" now produces a tentative guess-code for the definition of new variables for the PWgui 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12807 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 15:35:27 +00:00
kokalj 9521638596 - efield_phase variable was documented in &CONTROL namelist, but should be in &ELECTRONS 
- grouping the new "monopole" variables and adding some @ref's


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12806 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 15:33:15 +00:00
kokalj 72c47962e8 better regexp for namelists 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12805 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 15:30:03 +00:00
kokalj 8e88065815 better regexp for namelists 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12804 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 15:29:37 +00:00
kokalj 6f103fff47 version number in wellcome picture updated to 6.0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12803 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 15:27:29 +00:00
kokalj 8fae424b09 updating the pw.x module: 
- defining new variables
- improving somewhat the layout of variables in gui
- more event-driven mechanism




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12802 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 15:26:08 +00:00
kokalj efa1e9a1c1 enhancing the treatment of dvscf_star and drho_star fortran structures 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12801 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 15:23:18 +00:00
ccavazzoni e8659ff65e - more fft clean-ups, getting rid of fft_type_scalar and making fft_type_set private. 
- "normalizing" fft_custom.f90, example01 is ok, but more checks and clean-ups are 
  probably required


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12800 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 08:31:15 +00:00
kokalj f97c1faa42 adding some @ref's ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12799 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 19:05:14 +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 46995ee4b7 - adding QE version number to INPUT_LD1.* 
- some minor stylistic changes ...








git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12797 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 19:03:01 +00:00
kokalj d6b49dd074 updating ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12796 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 19:00:31 +00:00
kokalj f265a0ee8a updating ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12795 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:59:42 +00:00
kokalj de71da0cb3 updating ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12794 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:58:55 +00:00
kokalj 843b84bcfb updating ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12793 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:58:07 +00:00
kokalj e83c2b8fe4 updating the PWgui's dos.x module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12792 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:57:40 +00:00
kokalj a335999f39 updating the PWgui's projwfc.x module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12791 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:56:52 +00:00
kokalj 10d7265d2b updating the PWgui's pp.x module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12790 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:55:57 +00:00
kokalj a4b6ec46d7 PWgui version of SVN sources is always "svn" 
("make pwgui-source" makes the tarball with correct VERSION when called from the QE release.sh script)




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12789 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:54:23 +00:00
kokalj 67fc103d43 updating the XSLT tranformation for PWgui help files to recognize the new helpdoc features 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12788 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:49:13 +00:00
kokalj 5b9553b19b some enhancements for better automatic construction of PWgui help files from the INPUT_*.def files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12787 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:47:52 +00:00
kokalj 4f5c477247 writing the referenced variables as "var" in INPUT_*.txt files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12786 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:46:41 +00:00
sponce 513fe067de Slight optimization of the polar part. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12785 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:26:29 +00:00
pietrodelugas 99914bc7af now read_conf_from_file reads configuration for the xml output file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12784 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 13:41:08 +00:00
sponce 27787dc887 Add some casting variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12783 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 13:23:57 +00:00
paulatto a123181902 fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12782 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 11:08:21 +00:00
paulatto 8c639d30e7 Missing file added back in, sorry for the troubles 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12781 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 11:06:53 +00:00
paulatto d075656d0b Missing file from yesterday commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12780 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 10:50:40 +00:00
ccavazzoni 54ca5bf7ce - no need to keep the instance of smap descriptor in the base library 
- no need to keep stick_set.f90 at all
- eliminating unused type member


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12779 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 22:46:37 +00:00
giannozz 4728e74145 While waiting for the missing file to appear, reference to it removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12778 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 20:47:51 +00:00
giannozz daebed2945 Missing continuation line 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12777 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 20:11:34 +00:00
giannozz 180dd599a1 Previously removed parameters have resurfaced. Removed again. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12776 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 19:56:08 +00:00
kokalj 27a64e7c42 adding the input_xx.xsl dependency for *.def --> *.html tranformation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12775 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 19:10:34 +00:00
kokalj ecdb09557d enhancing the description using the new helpdoc features 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12774 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 19:05:16 +00:00
kokalj c3c30c59ac - adding the QE version to the header of INPUT_*.html|txt files; 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12773 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 19:03:01 +00:00
kokalj 8d6c1b0e77 turning arXiv references into links 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12772 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 19:00:54 +00:00
kokalj becf98279a some small changes in the layout of TOC & IF/ELSEIF/ELSE section 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12771 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 18:59:46 +00:00
sponce 222b7bf59f Beautifications + possible splitting between short and long-range part 
in the case of polar materials. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12770 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 15:23:42 +00:00
paulatto b17798de48 Last commit: documentation for monopole 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12769 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 09:11:52 +00:00
paulatto 95263bdbe2 Third commit: example of monopole calculation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12768 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 09:03:47 +00:00
paulatto 407d85a00e Second of 4 commits 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12767 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 09:02:59 +00:00
paulatto ea430d6ead First of 4 commits adding monopole compensation charge 
this feature allows the calculation of charged surface
slabs or molecules without using a compensating jellium



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12766 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 09:02:22 +00:00
paulatto ea406b4fbd More implicit none 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12765 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 08:57:38 +00:00
paulatto 9e8e26c394 Added explicit declaration of variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12764 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 08:56:29 +00:00