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Author SHA1 Message Date
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 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 aa6b88e518 More missing continuation characters 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11801 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-22 16:04:00 +00:00
timrov e7ba0deda9 Minor changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11580 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-17 10:19:29 +00:00
timrov 1e856ab81b Minor changes in TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11457 c92efa57-630b-4861-b058-cf58834340f0
 2015-03-24 11:14:46 +00:00
timrov 1ab046733e Implementation of the turboEELS code in the TDDFPT module for calculations of the electron energy loss and inelastic X-ray scattering spectra (see I. Timrov, N. Vast, R. Gebauer, and S. Baroni, Phys. Rev. B 88, 064301 (2013)). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11454 c92efa57-630b-4861-b058-cf58834340f0
 2015-03-23 13:31:01 +00:00
timrov 83d908e0e1 Update and improvement of the documentation of TDDFPT. Changed some default input parameters from single precision to double precision as they should be. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11335 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-30 10:55:48 +00:00
spigafi 95b10b3afb Removing F90 files generated by PGI preprocess step 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11111 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-31 10:47:49 +00:00
giannozz c8bb567040 Convert all zdotc to lowercase - may be useful in case preprocessing of zdotc 
is needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10968 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-15 18:16:12 +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 c1f947ba6e make.depend updated + minor format fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10568 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-03 20:19:48 +00:00
giannozz 041d970f65 More minor MPI changes by Axel: 
- adapt mp_abort() to have a mandatory communicator
- remove the unused err_msg string variable
- fix a compilation issue
- update dependencies



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10501 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-01 20:04:21 +00:00
ccavazzoni 8b8c194ef7 adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10487 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:49:59 +00:00
ustcscgyer 96c0db928d There's some machine related syntax error in the last update. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10320 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-14 12:46:31 +00:00
ustcscgyer db54c7e51e An update has been done to turbo_spectrum so now it can 
take the output from turbo_davidson and re-calculate the spectrum 
with different broadenings. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10319 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-14 12:16:18 +00:00
sbinnie 32f1e16c45 Merged espresso-BANDS into trunk. All the changes are the introduction of EXX into turboTDDFT. Some files in trunk seemed to have gained erroneous (and blank) svn:merginfo tags. These have been removed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9910 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-31 16:03:51 +00:00
giannozz 13da1bb8f4 Added check to input as suggested - untested 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9672 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-27 10:13:37 +00:00
giannozz 4de42518ea No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8572 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-02 22:12:26 +00:00
sbinnie dcecdc628f Bugfix for turbo_spectrum.x . components of chi_n_m now correctly labelled in output even if only a singe component is calculated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8535 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-27 12:57:49 +00:00
marsamos 59d6818a9b PW/src PW/tools compiling makedeps updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8335 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-14 17:33:33 +00:00
marsamos f83cfca2a0 open_input_file modified to automatically detect xml. There is no nedd 
for arg -xmlinput now.
all routines calling find_free_unit or trimcheck have been
modified. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7926 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-04 15:27:16 +00:00
obm 8901fab9c8 Bugfix: Uninitialised variable (?). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7783 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-16 13:06:06 +00:00
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
giannozz 473a19205a All references to EE/ subdirectory and to libraries in Multigrid/ removed. 
Calls to variables and routines in EE/ commented, for the time being.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-18 15:49:00 +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