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8607 Commits

Author SHA1 Message Date
giannozz d0e492f6f5 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9111 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 20:47:45 +00:00
giannozz 9fbdae2b9c Definition of "iverbosity" made consistent between PW and CP (and with what 
the documentation says):
verbosity	iverbosity PW	CP
  'minimal'		0	-1
'default', 'low'	0	 0
  'mediumm'		1	 1
  'high'		1	 2
  'debug'		1	 3



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9110 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 20:42:47 +00:00
dalcorso 44a92d4795 Bug fix: missing allocation. The non self consistent el-ph routine was not 
working with US PPs, since espresso-4.2.0. (Thanks to Alaska Subedi 
for reporting the problem).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9109 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 17:10:34 +00:00
giannozz dbe8fdcf3c New functional PBEQ2D (PRL 108, 126402 (2012)) courtesy of Letizia 
Chiodo - untested for now


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9108 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 16:54:48 +00:00
giannozz aa9b981940 Print info on svn revision (Emine) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9107 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 16:23:55 +00:00
giannozz e713cc649a Stress for DFT-D in CP (may or may not work) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9106 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 14:01:29 +00:00
calandra ec6f7ac2a2 Other bug corrected in the symmetry print out. 
The symmetry of the small group of q where not properly
obtained. This is due to the porting from the old
QE version 3.2 where the routines star_q , smallgq
etc. etc. where slightly different.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9105 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 09:16:33 +00:00
calandra 89bb0eff95 Index missing in writing out symmetries in elph_mat. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9104 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 09:08:55 +00:00
giannozz 53d8f375a1 DFT+D forces may not be completely wrong 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9103 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-18 20:53:25 +00:00
giannozz 6c60ae9aa4 DFT+D energy with nonzero probability to be correct (forces not yet) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9102 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-18 20:18:55 +00:00
oliviero dc9113f1a3 Small Environ related bug when martyna-tuckerman is active, still need to find a cleaner way to write this part. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9101 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-18 09:33:24 +00:00
dalcorso 0e024d7987 Bands.x can now write the bands in files with a format readable by gnuplot 
that can make a contour plot of the bands.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9100 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-18 09:29:32 +00:00
dalcorso eec16a1fc0 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9099 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-18 09:00:28 +00:00
dalcorso 07aca3f914 Added the possibility to generate a uniform mesh of k points in a given 
rectangle in reciprocal space. Used to make contour plots of the bands.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9098 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-18 08:25:20 +00:00
dalcorso bdcc31384a Small correction to previous commit. The Fermi energy is printed 
in all cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9097 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-18 07:39:01 +00:00
spigafi 065fbcf848 Nothing change. GEMM calls splitted on multiple lines are now all along a single one (yes, it exceeds 80 characters of lenght but who cares?). Now some preprocessors do not complain anymore... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9096 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-17 15:16:35 +00:00
spigafi c28f85cbd3 Few changes allow to run the correct configure stored in the proper place (like install). If the directory GPU is present, Quantum ESPRESSO (all the suite) is compiled supporting NVIDIA CUDA acceleration. GPU represents a separate project/reposiroty (almost) always aligned with the latest version of the suite. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9095 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-17 13:55:58 +00:00
giannozz 74a2bc23f6 More pedantic specification of input variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9094 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-17 07:16:09 +00:00
calandra 9dd270d29e Added input variable fldyn to print out interpolated 
dynamical matrices if needed. If not present in input
it does not write out, otherwise it writes on file
'matdyn.dyn'.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9093 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-17 06:05:29 +00:00
giannozz c2820e682d Missing conversion factor in masses read from file by matdyn.x 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9092 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-16 20:01:29 +00:00
spigafi c8e6fa4ebd distclean works properly now, no errors. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9090 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-16 07:47:18 +00:00
dalcorso 72508616bd The recently introduced reordering of the frequencies based on 
eigenvectors collides with the symmetry analisis. A new input variable 
allows its use. Disabled by default.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9089 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-16 06:11:57 +00:00
dalcorso 84d4338c21 pw.x prints the eigenvalues only when there are less than 100 k points 
or when verbosity='high'.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9088 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-16 05:58:42 +00:00
giannozz fbc79093ce Forgot in previous commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9087 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-15 17:16:35 +00:00
giannozz 863ee69b32 Added trick suggested by Emine to have the SVN revision saved into 
version.f90 . Beware portability problems: I have written it with care,
but tested on a single machine. Should not do any harm if dev-tools is 
not there, or for non-svn cases. Currently version.f90 is modified but
theinfo there is not actually used


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9086 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-15 16:02:57 +00:00
dalcorso 072769a3b0 Improved output of matdyn.x. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9085 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-15 14:41:00 +00:00
giannozz 75b0cd2786 Removal of hybrid functionals with Wannier functions in CP: it wasn't 
working anyway. Version -2 of DFT-D (Grimme) in CP (unlikely to work)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9084 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-15 13:41:15 +00:00
giannozz a2d83d7ab7 Added ColorCalculator by Ge Xiaochuan. Not sure whether it works 
(it doesn't for me)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9083 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-15 13:31:21 +00:00
dalcorso a9c4a927c3 Small change to output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9082 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-15 12:48:58 +00:00
calandra 48c26958ee Small bug when last_q was not specified corrected. 
Change in function errore.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9081 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-15 09:03:02 +00:00
giannozz 80d89ed225 More cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9079 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-13 19:44:13 +00:00
giannozz 4e3f138c75 More endemble-dynamics cleanup (untested) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9078 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-12 17:54:29 +00:00
calandra 772cd237b3 Eliminated useless commit and corrected a small bug for the case ldisp=.true. 
MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9076 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-12 15:30:39 +00:00
calandra c7dfd02839 Added comment for better understanding of the routine. 
MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9075 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-12 07:23:23 +00:00
dalcorso 720c90733b Small bug fix: a routine called with too many arguments. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9074 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-11 14:36:15 +00:00
calandra 680b2dafb1 Small modification that allows calculation of the electron-phonon 
coupling with option 'simple' even when the dvscf is inserted
in cartesian coordinates.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9073 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-11 10:59:08 +00:00
giannozz 3c1df1567d More explicit message here as well 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9072 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-11 09:49:53 +00:00
giannozz cfd2e1fd49 More specific message on what may have gone wrong 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9071 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-11 09:45:25 +00:00
giannozz 0ed0fa3c64 Case ibrav=0 incorrectly read (not tested but should be correct now). 
Courtesy of Hongjun Xiang


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9070 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-11 06:49:04 +00:00
giannozz b6d06d7cd9 Ensemble-dynamics cleanup, preventing the usage of a syntax some compilers 
don't like (first part)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9069 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-10 15:26:52 +00:00
giannozz 7e91d72f8a Iupon suggestion by Guido Fratesi: check immediately the compatibility of 
makov-payne with lattice


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9068 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-08 12:41:22 +00:00
giannozz ea6348bae2 TDDFPT was not honoring ESPRESSO_TMPDIR environment variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9067 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-08 08:56:14 +00:00
giannozz 3be9889e52 Small cleanup of ensemble dynamics (preliminary to elimination of syntax some 
compilers don't like)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9066 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-08 05:58:47 +00:00
giannozz 6663b3fd6b If a package cannot be downloaded from the web, stop makefile for good and 
issue an explicit explanation on what to do


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9065 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-07 13:53:53 +00:00
giannozz f3f5a1fc2d Added warning on band plotting problems if two consecutive k-points are equal 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9064 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-06 12:10:24 +00:00
giannozz e4da7012ea Previous correction wasn't any better than the misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9063 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-06 07:47:46 +00:00
giannozz 518d5b9be9 Another misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9062 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-06 07:04:56 +00:00
giannozz bd932e3f19 Misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9061 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-06 07:03:35 +00:00
giannozz 8df82da85d Added option --with-scalapack=intelmpi with obvious meaning 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9060 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-06 05:52:30 +00:00
dalcorso 4a8c652dfc Small cleanup of unused variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9059 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-05 16:17:08 +00:00