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Author SHA1 Message Date
sbinnie 0f0bb8beeb Fixed recently introduced bug in the TDDFPT/Example output checking script. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8812 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-22 16:26:25 +00:00
obm 44da73bd3b An additional example for TDDFPT. Analysis of softening in a set of degenerate bonds. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8699 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-21 13:03:32 +00:00
sbinnie a77d16bc27 Fixed check_pw.tcl for the case of EXX calculations. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8676 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-17 18:06:55 +00:00
sbinnie 9e2645c8ad Reference output for the TDDFPT examples regenerated due to numerical differences introduced in commit 8361. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8443 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-13 16:30:22 +00:00
giannozz 2065ba3e67 Real-space calculation of S*psi moved from where it shouldn't be (inside 
iterative diagonalization) to where it should be (in the s_psi routine).
This is completely harmless for PW, but it could break TDDFPT (it 
shouldn't if the latter is properly written, though). I haven't noticed 
any major problem in TDDFPT, though


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8433 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-12 08:49:57 +00:00
obm 45f3de2b50 1)XLF compiler handling write statement in an unexpected problem fixed (again, 
does anyone know how to test xlf compilers in a non-ibm machine? Or better yet
do we have access to one (even obsolote) ibm machine for such tests as
developers?)
2)Somehow my personal modifications to make.sys in examples got pushed into cvs
it was already corrected (thanks), I just added some comments.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7386 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-07 12:56:45 +00:00
giannozz f721bfb619 Bad changes slipped in yesterday's commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7345 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-23 07:33:00 +00:00
giannozz df160c95f3 Variable ecutwfc moved from "gvect" to "wvfct" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7341 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-22 21:44:25 +00:00
obm d90d7c4cb9 Update of CH4-PR example due to new changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7328 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 13:58:57 +00:00
obm 2bcc009015 SiH4 Reference update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7327 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 13:49:26 +00:00
obm a35dc07971 CH4 Example reference correction 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7326 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 13:48:22 +00:00
obm e7e86daf5e Last minute non-critical touches to TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7324 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 12:07:11 +00:00
obm 88e1ea34a2 TDDFPT: An example on how to calculate projection and charge response. Highly untested, written on the go. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7086 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-12 21:45:23 +00:00
obm c65d3fe4fc Removing undocumented/untested feature from test: Symmetry operations in calculating abs. coefficient. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6627 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-15 13:07:26 +00:00
obm 2251373d5d TDDFPT: Bugfix in Benzene test 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6514 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-19 11:25:17 +00:00
obm 204772a4b9 TDDFPT Tests Bugfixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6435 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-18 09:31:01 +00:00
obm 94931cc599 Disabling real_space test for debugging... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6389 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-11 08:48:08 +00:00
obm ba9459d887 Modified example 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6388 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-11 08:40:04 +00:00
obm 9d48f913b6 Some README files as suggested by Layla 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6385 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-10 13:53:10 +00:00
obm 5c9300a63b 1) For TDDFPT purposes, subroutine newd does too many things at once, and accepts too few parameters. 
I have splitted them and collected all in a module. Usual calls to newd is not changed, apart from necessity
to include the module, newq is the part I use for calculating response charge density.
2) Some gamma only additions to PH/dv_of_drho.f90 proved to be unnecessary, removing. I am still trying to
find an efficient/minimal impact way to cast this subroutine to use real instead of complex input.

As usual, I have tested before posting, however be sure to check before in your applications.

This one is working I guess.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6323 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-27 18:50:52 +00:00
obm 27255a4943 Examples bug fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6217 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-24 16:11:27 +00:00
obm da60c0068e A small bug fix in the test suite 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6160 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-17 09:26:15 +00:00
obm 351078c07c A Make based test suite for TDDFPT 
For full tests run make in examples directory
For a fast test run make -s small_test


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6110 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-06 16:44:29 +00:00
obm b4f67f3094 New Makefile based system for tests 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6108 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-05 10:19:14 +00:00
obm b6d58a2183 Some Examples added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6103 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-04 10:49:22 +00:00