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33 Commits

Author SHA1 Message Date
sbinnie a5c1955fd0 Improving code readability: ran src-normal on the TDDFPT src. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7738 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-03 13:47:30 +00:00
obm 19cc48cb43 Small bug fix: When the user inputs a higher number of steps without extrapolation method mentioned, the request will be ignored 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7540 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-02 12:42:00 +00:00
sbinnie c2df30f057 Changed turbo_spectrum (TDDFPT) so that it now takes its constants from constants module. Added EVTONM and RYTONM to constants module defined using NIST values. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7518 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-23 14:18:45 +00:00
obm d93f791b5a Although strickly a serial code, the tddfpt pp now can be called using mpirun 
with any number of cpus threads whatnot. A simple warning message warns the
user that all those will go to waste under a mpi_barrier.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7325 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 13:47:44 +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 6c17c6960f XLF bug fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7306 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-14 11:35:39 +00:00
obm 3d37625e9d lr_post is no longer requested unless charge response is 2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7291 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-09 09:18:35 +00:00
obm a42e889c70 Units and output convention fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7290 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-08 11:28:32 +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 22842ec988 Mixup in sign convention. Fixed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6973 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-17 09:54:16 +00:00
obm 99b6b6e4c2 Small bugfix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6972 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-16 19:54:07 +00:00
obm 2f657be02c Some bugfixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6961 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-12 07:35:43 +00:00
obm 77a48bf1ca one more consequence of a bug 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6959 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-07 13:57:13 +00:00
obm bbbd13ea62 Different output units are now supported, bugfixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6958 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-07 13:55:12 +00:00
obm 76a1044223 An experimental procedure for dumping ppm that contain the absorbtion spectra and the perceived color. 
The procedure was inspired by the wavelength to perceived color fits presented in
http://www.physics.sfasu.edu./astro/color/spectra.html


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6957 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-05 14:07:27 +00:00
obm 5a145f7dba A slight feature improvement: The peak detector now reports the intensity too. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6817 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-07 09:09:11 +00:00
obm d27c73611c More confusion handling 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6653 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-20 16:11:12 +00:00
obm db69133ded Some comments and etc confusing users 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6652 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-20 15:54:29 +00:00
obm e642de2d17 Some small tidying up in TDDFPT post-processing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6624 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-13 14:41:06 +00:00
obm 0f2452c6f9 Some more fine tune 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6614 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-09 14:16:03 +00:00
obm abe478e23f Some bugfixes/last minute implementations/etc. Not a final release 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6606 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-08 16:46:43 +00:00
giannozz 98787627a0 Minor problems: lines too long, nonstandard formats, make.depend to 
be updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6562 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-27 18:56:01 +00:00
obm 6e6dee071c Minor modifications as suggested by Paolo 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6549 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-25 09:05:28 +00:00
obm 08981f5ff7 TDDFPT: Integrator for F-sum corrected 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6548 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-24 14:31:32 +00:00
obm de3928ce4c TDDFPT: Some feature enhanchements to PP code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6545 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-24 12:48:10 +00:00
obm 36d459350f Some feature improvements in the postprocessing of TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6499 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-16 14:09:16 +00:00
obm c816f3462c A simple approximation to display possible occupancies. This is the first iteration. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6486 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-12 13:18:41 +00:00
obm 026a6572b4 TQR now working, of course, the zero level is not quite well, as usual. See 
my submit in realus for the reason.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6327 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-29 11:05:56 +00:00
obm c13deddee6 More SP related bug fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6180 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-19 12:23:24 +00:00
obm 0e0bbe30c9 New startup method 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6176 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-18 16:31:32 +00:00
obm 388569e841 Symmetry added to tddfpt_pp 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6069 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-22 11:32:17 +00:00
obm 0e4ba7a5b2 Some checks before the IARS school 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6001 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-14 12:32:29 +00:00
obm 58fe53e9e7 New location for postprocessing tools 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5947 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-18 11:07:04 +00:00