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Author SHA1 Message Date
Iurii Timrov a0ae1121eb Modifications in TDDFPT and HP modules: 
1) Remove PP files from examples of TDDFPT, use an automatic
download of PPs from the QE web site;
2) TDDFPT examples are now in the standard format of QE
(using run_example scripts);
3) Fix the bug in TDDFPT+EXX due to recent changes in PW (fft_fact);
4) The ecutfock parameter in TDDFPT+EXX is now read from XML and
cannot be specified from the input of TDDFPT;
5) In TDDFPT the oscillator strength (absorption coefficient)
is now written in a separate file (and not in the same file
where \chi is written);
6) HP examples use PPs from the Pslibrary by an automatic
download from the QE website.
 2018-09-07 16:26:46 +02:00
Paolo Giannozzi e165d5cf88 Deleted draft of CPC paper 2018-07-06 09:26:57 +02:00
Paolo Giannozzi ae635622db Added compiled documentation files in *.pdf. *txt, *html format. 
Since github and gitlab just distribute a snapshot of the git repository,
these files must be in the repository as well. NOTA BENE:
All changes MUST GO TO *.tex or *.def FILES, NOT to these files!
Also note that the "make doc" machinery produces also *.xml files and
latex2html converted html versions of latex files. I don't think they belong
to the repository (latex files should maybe be replaced by md files)
 2018-06-22 17:41:44 +02:00
timrov 93c1a565db Update to the documentation about the input parameter d0psi_rs in TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13201 c92efa57-630b-4861-b058-cf58834340f0
 2016-12-19 09:20:45 +00:00
kokalj ddb98b1515 Improved handling of dependencies between input_xx.xsl and resulting INPUT_*.html|txt 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13025 c92efa57-630b-4861-b058-cf58834340f0
 2016-09-26 14:19:13 +00:00
giannozz 95cf2364ef Too many hyphens in "helpdoc --version", the correct syntax is "-version" 
Now "make doc" works again


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12886 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-30 16:54:59 +00:00
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
timrov cd438ceeef Added "make doc" and "make doc_clean" options in the Makefile of TDDFPT. Small fix in INPUT_Lanczos.def 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11667 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-04 13:28:39 +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 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 d0e1e1c33a Modified the Makefile in TDDFPT/Doc in order to create *.txt, *.xml, and *.html documentation files for the turbo_davidson.x code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11406 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-23 10:58:36 +00:00
timrov 81c663736f Replaced the INPUT_Davidson.txt free-style documentation by the upgraded and improved documentation file INPUT_Davidson.def which respects the standard format of documentation in QE. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11336 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-30 11:01:05 +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
giannozz 44685d2bce Incorrect file name 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11054 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-20 21:03:39 +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 b8ed151b94 Patch from Axel for Windows (mingw) build, plus other minor fixes here and 
there, plus more mp_global replaced by specific modules. Xspectra added to
"make all".


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10576 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-05 08:32:42 +00:00
ustcscgyer 3700ab0b75 1. Another choice of incresing the calculation speed by burning more memeory is available by using the parameter poor_of_ram2 
2. It is now possible to discharge the basis set when it arrives its maximum size, at this  moment discharging involves 4*num_eign times
of lr_apply_lanczos which is not slow, but may not be so satisfying for some very time consuming calculation, for instatnce hybrid
functionals for big systems. A better way of doing it may be considered in the future.

3. Turbo_spectrum is now camparable with Turbo_davidson.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10321 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-17 11:06:08 +00:00
ustcscgyer 8d2653971a A document about the INPUT of davidson is added. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10317 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-13 11:50:29 +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
sbinnie b9bc157089 turboTDDFPT Documentation updated and converted to QE standard format. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9903 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-30 15:28:28 +00:00
sbinnie 4c0d58487a Added the CPC paper to the TDDFPT documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7848 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-09 14:14:31 +00:00
obm 858ae0ff41 Text files explaining the input parameters 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7569 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-11 13:14:27 +00:00
obm 34be833e7d Some non-critical changes before 4.3. These changes are non-final. Please 
consult S.Baroni or R.Gebauer


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7544 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-04 10:08:08 +00:00
obm 8515505427 Towards RC3, try 1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6616 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-12 13:31:53 +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 0d4d58b532 Bugfixes for AIX machines and intel compilers 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6593 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-03 01:27:40 +00:00