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10977 Commits

Author SHA1 Message Date
spigafi 3fccfcd10a Updated release version numbers. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11756 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-23 18:19:46 +00:00
spigafi 6f3929611c PGI 15.x complaining about string formatting. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11755 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-23 12:20:28 +00:00
giannozz 869f88e6a6 Mysterious non-standard call to "exit" replaced by fortran "stop". Not sure 
what the intended usage of that call was, but it appears to be an error exit.
Calls to "stop" should be repplaced by calls to "errore", by the way. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11754 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-23 07:46:01 +00:00
timrov 54e8dd642e Info about a release of the turboEELS code is re-added to the release-notes on SVN, because this info was present only in the release-notes of the released stable version v.5.2.0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11753 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-23 07:26:08 +00:00
spigafi 4d1c846721 More fixes for NAG Fortran compiler... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11752 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 22:39:49 +00:00
spigafi 4c45efc9dd More fixes for NAG Fortran compiler... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11751 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 21:59:58 +00:00
spigafi 476f92be33 More fixes for NAG Fortran compiler... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11750 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 21:32:14 +00:00
spigafi 57664bf7b2 Something from an acirnt past that probably is not valid anymore... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11749 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 20:48:37 +00:00
spigafi bb0761a565 Fixes for NAG Fortran compiler -- courtesy of Samuel Poncé and Henry Lambert (Oxford) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11748 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 20:24:28 +00:00
giannozz 0b0b4ff51f Final release notes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11747 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 16:33:59 +00:00
thonhauser f45c44be43 svdW-DF reference added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11746 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 14:53:26 +00:00
giannozz 0a9b37f8cf Wrapper flush_unit extended to nag compiler. Next step: replace wrapper with 
standard F2003 call FLUSH


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11745 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-22 06:12:49 +00:00
giannozz 9592f95ef4 Wrappers for iargc, getarg, getenv used everywhere. Next step: replace them 
with standard calls if accepted by all relevant compilers


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11744 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-21 21:04:37 +00:00
giannozz 6e64c07d0f This should also be needed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11743 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-20 09:17:41 +00:00
giannozz c914890b4a More fixes for NAG compiler, activated by -D__NAG, for iargc, getarg intrinsic 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11742 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-20 09:10:55 +00:00
giannozz 10fcd8489e Removed nonstandard call to "system" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11741 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-19 20:35:38 +00:00
giannozz 561a50bd63 One more declaration of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11740 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-19 18:08:55 +00:00
giannozz 5e6bc8d91d Declaration of unused variables removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11739 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-19 18:05:36 +00:00
giannozz da7c989048 Some more cleanup of manuals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11738 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-18 09:53:40 +00:00
giannozz def4841da0 Version update, removed obsolete image 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11737 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-18 09:47:10 +00:00
thonhauser 92b79ab76a xc_vdW_DF.f90: slightly improved check for division by zero 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11736 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-17 18:48:35 +00:00
thonhauser a97a3517cd svdW-DF arXiv reference added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11735 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-17 15:55:22 +00:00
giannozz 58186feb80 Minor documentation updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11734 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-17 15:44:44 +00:00
giannozz 0158d45bff More ordering of variable definitions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11733 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-17 08:51:10 +00:00
giannozz 6c18e10900 A few more fixes for NAG: obsolete intrinsic, order of variable definition 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11732 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-17 06:20:29 +00:00
giannozz bf643c0fd5 A few more small fixes for NAG compilers; '' replaced by " in formats 
for readability


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11731 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-17 06:11:44 +00:00
spigafi b38d39fbf4 Unified in a single line, other compilers were complaining... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11730 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-16 18:19:21 +00:00
spigafi 033afdc489 Reverted to original changes adopter to simplify local testing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11729 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-16 10:34:26 +00:00
spigafi a87d88bf53 Fixes to compile with CRAY compiler. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11728 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-16 10:31:43 +00:00
giannozz 9243687299 Changes needed for NAG compiler, courtesy Samuel Ponce'. Only "safe" changes: 
- integer variables appearing in the definition of other variables 
  must be defined before the other variables are defined
- format X replaced by 1X


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11727 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-15 21:12:48 +00:00
giannozz 7f1d483bae A few addition to release-notes in view of the next release 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11726 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-15 13:23:12 +00:00
giannozz c0e6474334 Misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11725 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-14 17:02:12 +00:00
giannozz e7de19c9a5 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11723 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-13 10:10:40 +00:00
giannozz cb18a1dbf3 Useless wrapper routine "nonloccorr.f90" removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11722 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-13 10:10:15 +00:00
giannozz 5b283141a0 Added check to prevent division by zero. The check is not very sophisticated 
but I suspect that the problem arises only for points of the FFT array beyond 
the physical range, where the gradient of rho is exactly zero


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11721 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-13 07:58:23 +00:00
thonhauser 1c4852024f svdW-DF implemented 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11720 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-11 20:44:10 +00:00
paulatto 08a572991e bugfix: when providing a list of files to q2r, an empty string would be sent to has_xml for cheking. Thanks to another bug in has_xml this would result in q2r trying to read xml 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11719 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-07 09:40:51 +00:00
paulatto 00c04cc19f Routine was falsely returning true when an empty string was provided. 
The reason is that when two string of different length are compared they are first truncated to the length of the shorter one.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11718 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-07 09:37:32 +00:00
obm 053cd7cd57 1) A minor issue that broke functionality in TDDFPT is fixed: EELS code was writing more variables to Liouvillian matrix save file the response charge, and chemistry style valence-virtual analysis codes can handle. I modified the corresponding -readers- to compansate for the new variables. The small automated test in Examples directory is designed to warn about such issues. Please use it. 
2) I am implementing a method for extracting dielectric function from various sum rules to be used in the real space/ real time FEM/FET code I recently wrote. At the moment it is not working. It should not break anything, but feel free to remove it if it does. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11717 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-03 01:00:53 +00:00
ccavazzoni 8e0cf85e4d - fix for non MPI compilation, not elegant but effective... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11716 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-02 11:24:02 +00:00
giannozz 152dfa00f4 FFT for "box grid" (CP) did not compile with Intel FFT (-D__DFTI). 
Now it does but it stops with an error message (it is not implemented)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11715 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-01 09:47:39 +00:00
giannozz 5c2f407950 Some compilers interpret a "!" in first column followed by "$" 
as a directive - better to avoid such syntax


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11714 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-01 07:45:48 +00:00
ccavazzoni 78dc92510a - clean-up of transition subroutines and code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11713 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-01 07:25:07 +00:00
giannozz 49993d08d2 Updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11712 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-01 07:23:31 +00:00
calandra b641105875 Added the possibility to convolute the spectrum with a lorentzian 
broadening or with a variable width (atan) lorentzian broadening,
see  Eq. 7 and below in
O. Bunau and M. Calandra, PRB 87, 205105 (2013)

This is needed to simulate the Coster-Kroenig effect
in L23 edges (i.e. the L2 are broader than the L3).

Oana Bunau and MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11711 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-27 16:31:23 +00:00
calandra 9bc4ff5749 Stdout improvement for L23 edge, plus polishing. 
MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11710 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-27 13:42:40 +00:00
giannozz 229e59ae86 Real-space dipole computation made uniform with the rest of QE. Added a check 
for points beyond the physical range: not sure it is harmful, but it is better
not to set unphysical values of the potential and of any other FFT array


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11709 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-26 17:55:07 +00:00
spigafi 30bc7d3857 Some versions of GNU complain, line splitted. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11708 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-26 17:07:11 +00:00
spigafi f828fe0fb0 Fix compilation when __FFTW3 is used 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11707 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-25 21:02:56 +00:00
spigafi 7965073c68 Recornizes and accepts new version of OSX 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11706 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-25 21:02:09 +00:00