scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
13,446 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

1233 Commits

Author SHA1 Message Date
giannozz b7bd945b2c Some more igk cleanup - should be harmless but I cannot guarantee it 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12427 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-20 20:58:58 +00:00
giannozz bb9cf8d48b Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12410 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-15 20:12:54 +00:00
giannozz f6bd721683 The band structure plotter using overlaps wasn't working at all. It took me 
less time to rewrite it from scratch than to figure out how it was (not)
working, but it doesn't yet work in a satisfactory way. Now it is disabled
by default. Documentation updated (from hardly useful to almost useful)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12404 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-13 15:09:11 +00:00
giannozz 96069d9ca5 Yet another recently introduced bug in sym_bands; output in plotband improved 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12402 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-12 14:22:10 +00:00
giannozz d280541e10 Add white spaces at the end of each dataset for plotting so that gnuplot does 
not draw bogus lines between the end of a set and the beginning of the next


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12399 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-10 07:43:22 +00:00
ferretti 1f196e1170 including contributions from Tae-Yun Kim and Cheol-Hwan Park. 
* non-collinear magnetism implemented; code duplications reduced
* overall restructuring of the code started (AF)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12394 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-08 10:33:51 +00:00
giannozz 4b759e3852 Module projections moved from projwfc.f90 into a separate file. 
For obscure reasons, linking of all executables was failing on BG.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12393 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-08 10:07:31 +00:00
giannozz 3375e4fa8a More cleanup of indices + fixed a previously introduced bug and a small 
pre-existing one (output not written where it was supposed to)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12392 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-06 16:22:17 +00:00
giannozz b4fc0440fa More index cleanup; blank line at the end of each data set makes gnuplot aware 
that it should not draw a line from end of one set to beginning of the other


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12385 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-03 19:33:55 +00:00
giannozz aad378d9a8 More cleanup of k+G indices in PP/ codes: re-calculations of indices deleted, 
except in a few cases in which it is not immediately clear what to do.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12382 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-01 18:07:07 +00:00
giannozz cb996b7b91 Cleanup of indices igk: bands.x 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12381 c92efa57-630b-4861-b058-cf58834340f0
 2016-05-01 07:55:25 +00:00
giannozz 55167aab52 Indices of k+G, igk_k, ans number of plane waves per k-point, ngk, are now 
allocated and computed in a routine init_igk in module klist. This routine is
called by "hinit0" and by "read_file". Asymptotically, all codes using pw.x 
data should read once from data file and never recompute them. This change 
should be safe and shouldn't break anything; three postprocessing codes 
needed some changes.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12377 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-30 15:23:33 +00:00
giannozz 4e16fc451e Added new examples to the list of all examples, deleted one that refers to a 
non-existent "qexml" program (will become obsolete soon anyway)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12371 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-29 16:11:51 +00:00
giannozz e17a983d7f I think this is a bug in wannier_ham: orthoatwfc needs also ngk 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12368 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-28 08:43:46 +00:00
giannozz 11988c7662 Bug in projwfc.x for noncolinear case: recent indexing change from igk to 
igk_k had been forgotten - courtesy of Mitsuaki Kawamura


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12366 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-27 17:12:25 +00:00
giannozz df30a665aa Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 
prevent trouble with OS-X. May or may not work (it won't unless configure
is updated: please somebody with v.2.63 of autoconf do it), may turn out to
be obsolete anyway.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12364 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-27 14:53:38 +00:00
giannozz d59e010976 References for Molecular DOS projection had not been properly updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12361 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-26 08:13:19 +00:00
spigafi 02331b28b7 Update version number in the documentation. I always forget to do it... do it now instead of at the last moment 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12360 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-25 20:40:08 +00:00
giannozz 9e024fe28c Obsolete __ESSL preprocessing flag removed (there are no more IBM AIX machines 
for scientific computing), only __LINUX_ESSL left


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12358 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-25 20:05:24 +00:00
giannozz c7f711a20e Missing & at the beginning of a continued line (IBM compiler doesn't like) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12335 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-22 14:21:03 +00:00
giannozz bb654318dc Added needed PP - it would be preferrable to use either an already available 
PP or one on the web site. Removed unneeded files.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12329 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-21 18:41:14 +00:00
giannozz 8573b211f5 Added example for calculation of MAE using Force Theorem, by Alex Smogunov. 
Not sure this is the best place: the first part of this example should be
in PW/examples


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12328 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-21 18:39:08 +00:00
giannozz fceaba67e0 Changes to calculation of molecular PDOS, by Guido Fratesi 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12319 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-20 17:07:58 +00:00
giannozz f9079a6fb7 Error message about namelist &inputpp no longer valid, introduced when the 
name of namelist was changed, is now obsolete and confusing


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12311 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-15 15:19:13 +00:00
giannozz a528fc89f3 More small fixes for NAG compiler, by Samuel Ponce' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12308 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-14 17:39:49 +00:00
giannozz 0c4e5b97a1 Changes by Guido Fratesi to sumpdos.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12288 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-07 20:12:54 +00:00
aoterodelaroza 7f1a6fe58d pp.x writes the all-electron density (core+valence) with plot_num=21 (PAW only). 
The all-electron (core+valence) charge density is used in some
post-processing tasks, notably, the calculation of atomic properties
using Bader's atoms in molecules theory. This change introduces
plot_num=21 to write a cube file containing the reconstructed
all-electron density in PAW calculations.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12287 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-07 17:17:53 +00:00
spigafi 5365327e70 Fix dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12265 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-26 14:45:06 +00:00
spigafi fb3fadb63a Updated dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12264 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-26 13:05:19 +00:00
puma a6cca5800c xsf.f90 moved to Modules. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12258 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 15:03:22 +00:00
puma 1af89e3aff File moved to Modules. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12256 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-25 15:01:38 +00:00
dceresoli 62c2fa3526 An extra piece of information on Bader analysis. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12243 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-24 09:32:07 +00:00
giannozz 4c34ba3ab3 make.depend updated; added missing make.depend for bse 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12240 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-23 14:55:51 +00:00
giannozz 139301a88c Minor documentation updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12239 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-23 11:04:12 +00:00
giannozz 59ff7e3445 Incorrect sum over pools in LSDA case (courtesy of Mariella Ippolito, CINECA) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12218 c92efa57-630b-4861-b058-cf58834340f0
 2016-03-15 17:17:56 +00:00
giannozz bcf8f69de7 pw_restart simplified 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12185 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-28 19:33:21 +00:00
giannozz 76f8934448 Fixxed a few more unexpected consequencies of yesterday's commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12143 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-17 10:55:38 +00:00
timrov 707e58243f TDDFPT routines, which compute the response density, now use the original PH routines, which allows us to delete the duplicated parts of the code. Some documentation of the PH routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12120 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-14 12:41:19 +00:00
ccavazzoni 023d18237b - Scalapack context parameter added to the linear algebra descriptor 
- Linear Algebra Library self testing program, now performs
  a matrix diagonalization and print out diagonalization timing.
  It can be useful to select the best low level library and/or the 
  best number of processors to be used for linear algebra.
  More validation, auto-testing and performance assesment will follow



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12114 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-12 09:41:25 +00:00
smogunov 2b431368af The calculation of the Magnetic anisotropy energy 
is implemented (in the limit of small SOC) 
using the Force theorem (A. Smogunov)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12110 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-09 16:02:26 +00:00
giannozz d2a46b17b0 File *.igk containing indices of k+G is no longer written by routine "hinit0". 
pw.x can run without opening any file or writing anything except at the end.

IMPORTANT NOTICE: this will break codes that rely on the existence of such
file via "hinit0". I fixed a few cases I noticed but cannot rule out that
other exist. Indices should either be locally computed, or copied from array 
"igk_k" in module klist if "hinit0" or "init_run" was called.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12106 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-08 15:26:43 +00:00
giannozz 3446a02d8a Minor documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12102 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-06 07:44:42 +00:00
giannozz 9f8e63d399 File names allowing more than 10 atomic wavefunctions - may or may not work 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12099 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-04 19:59:47 +00:00
giannozz 37a161e9c6 Minor documentation updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12084 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-30 21:54:15 +00:00
ferretti d6f9a5da2f Contributions from Tae Yun Kim and Cheol-Hwan Park (Seoul National University) 
Fixed in epsilon.f90:
* Intraband contribution of nspin=2 was twice as much as that of nspin=1.
* epsr(w --> infinity) went to 2 in nspin=2.
* It was assumed that electronic occupations are in the range of 0-2 for nspin=2 (0-1 for nspin=1).  
  But with 'mp' and 'mv' smearing this is not true, and can give ~8 % underestimation of epsi 
  in the case of sodium metal.
* Instead of directly calculating the derivative of Fermi Dirac occupation, 
  now we use w0gauss function which is already in the QE modules.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12082 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-30 09:19:26 +00:00
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
degironc c1e3d8f2e8 the test to compute dxmod_save in punch_plottable_bands should involve the 
second point in the list, which is in general nks1tot+1 and not 2 that would
fail for spin_component=2


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12064 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-24 08:12:24 +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
giannozz e193710eaa Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small 
module invmat. Should be harmless, but please check.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12028 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 10:34:27 +00:00
degironc f4bb6a346d compiling version + a litle cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12011 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-19 15:24:50 +00:00
giannozz 6c39109188 More removal of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11994 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 21:02:21 +00:00
giannozz 9f53db4070 PostProc aligned to recent changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11988 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 16:33:31 +00:00
giannozz 4afba4a591 Removal of a few unused references to variables "ecutwfc" and "g2kin". 
I noticed that there is a disproportionate number of calls to sorting routine
gk_sort, computing k+G indices (igk). This is VERY DANGEROUS: the ordering of
degenerate k+G shells is unpredictable and any operation that changes k even 
by even the least significant bit may lead to a slightly different ordering.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11982 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-13 10:32:30 +00:00
giannozz 1bb16ac2c1 Minor udpdates to documentation, version number updated to 5.3 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11966 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-08 15:25:24 +00:00
giannozz 8aae340470 A few more '' in formats converted into " 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11909 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-16 08:10:02 +00:00
giannozz 4e8a563589 Updates to wannier_ham.x executable by Dmitry Korotin 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11902 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-10 13:00:59 +00:00
pizzi 383fdd3652 Added explicit format for formatted output of the UNK files by pw2wannier90 in one of the two cases for reduce_unk (the other was already correct). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11899 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-07 13:20:59 +00:00
burak 39374ae0dc rearrangements 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11897 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-03 19:24:08 +00:00
burak deec543f65 Added examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11896 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-02 22:36:20 +00:00
burak df34e6c717 small updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11895 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-02 22:35:39 +00:00
burak d760ba4997 Removed unnecessary files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11886 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-02 00:22:16 +00:00
burak 760a6bb674 Organized files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11885 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-02 00:19:50 +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
burak a1ef3955b8 Fixed some issues 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11845 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-17 22:54:49 +00:00
burak 6c6919c1a8 Fixed some issues with crystal and cartesian coordinates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11844 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-17 22:26:52 +00:00
giannozz d8b1d1940f Cleanup of time report 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11837 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-09 08:42:53 +00:00
paulatto 3586280cc1 partial density of states are not computed when lsym is false. 
I do not see any specific reason for this, and from some very simple test I'm not sure it is justified, however as it has been like that since the dawn of times I do not feel like changing it.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11834 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-06 16:50:06 +00:00
giannozz 642f4cae5c Minor updates to the documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11816 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-29 20:13:35 +00:00
ccavazzoni 780f46c67f - separation of fft data type instances and scatter functions in different modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11813 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-29 09:08:16 +00:00
giannozz d78002603e Added PAW-style projection of KS orbitals (Natalie Holzwarth) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11812 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-29 07:14:48 +00:00
burak 1d127e9aac This is the first README. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11805 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-22 17:43:15 +00:00
burak 812466dcf9 This is a simple transport code that makes use of the a2Fsave files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11804 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-22 16:38:56 +00:00
giannozz 7f0c8479a5 Miscellaneous cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11803 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-22 16:17:15 +00:00
giannozz 55a48fb9f5 New code for Fermi Surface plotting added. Removed obsolete band_plot.x code. 
The only remaining fortran-77 codes are in QHA and Minpack in GWW.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11791 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-19 21:21:09 +00:00
giannozz 135ba4ee97 Call to update_pot taken out from hinit1. It is not a good idea to do in the 
same routine i) extrapolation of rho and psi (requiring variables from two MD 
steps) and ii) miscellaneous initialization of quantities depending only upon 
the current values of positions. Unneeded call to hinit1 removed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11779 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-09 16:50:00 +00:00
kucukben 61b62ae6bf When pw was run with different nproc and twfcollect was not true, the code was still running without giving error and was executing wrongly with missing data.Thanks to Hande Toffoli for reporting. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11773 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-02 13:05:17 +00:00
spigafi 45316f1447 PRINT transformed in WRITE 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11770 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-28 21:19:09 +00:00
degironc c2ba910ab8 the possibility of defining an energy window in order to select the states to be 
included in the building of the wannier functions is implemented.
can be used together with first_band/last_band option but should be basically equivalent
 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11768 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-25 14:01:12 +00:00
giannozz 727a1628c8 The recently introduced standard construct 'advance="no"' was sometimes inside 
the format, sometimes outside as an option to WRITE. Older compilers do not
seem to like the latter. I have aligned all occurrences to the latter case,
taht is, outside the format.

NOTE: with PRINT, advance="no" can only be inside formats. I think it is time
to get read of the PRINT statement andreplace them with WRITE.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11762 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-24 13:25:59 +00:00
giannozz b5db8d6d76 Standard F2003 calls to: get_environment_variable, get_command_argument, 
command_argument_count, flush, are used everywhere instead of wrappers.
Some old versions of compilers may no longer work.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11759 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-24 10:24:03 +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
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 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 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
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
gsamsonidze f5b21c08ce Minor change for BerkeleyGW interface, ported from BerkeleyGW changeset 6770 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11621 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-21 04:20:08 +00:00
giannozz f36195b50d Additional check on existence of atomic wavefunctions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11605 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-30 15:35:14 +00:00
spigafi 44eb13bdc6 Updated various version numbers 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11600 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-20 15:15:13 +00:00
kokalj a75ca9e3ef better specification of boxes for tdosinboxes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11587 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-19 17:20:14 +00:00
giannozz 166033e786 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11546 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-18 20:44:41 +00:00
giannozz d67d7b5e20 Removed useless #ifdef __MPI, definition of starting index of real-space FFT 
arrays made uniform everywhere


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11540 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-13 13:16:24 +00:00
giannozz 8769e3bbc5 Some cleanup in FFT grid initialization: there is no reason to have different 
routines for dense/smooth grids and for the "custom" grid


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11539 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-13 07:42:32 +00:00
giannozz 3d01263af6 Routines grid_scatter, cscatter_sym, cscatter_smooth, cscatter_custom, all 
replaced by a single interface routine scatter_grid. Should be harmless, but 
it was tested a bit only in PW


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11530 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-07 20:34:19 +00:00
pizzi 0cfa70303a Added a new post-proc utility to convert the charge density file 
from binary to text/XML format, and back. Also documentation added.

I had to do a couple of changes to the main QE code in order to
reduce some hard-coded stuff, so that I could reuse QE code
and avoid copy-pasting it in the postproc utility, but the 
modifications should be transparent for the existing code.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11527 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-07 12:27:31 +00:00
giannozz c712255b03 Cleanup of the too many gather/scatter routines, first step: 
a single interface "gather_grid" replaces "grid_gather", "gather_smooth",
"cgather_smooth", "cgather_custom". The FFT descriptor is always passed 
as argument. Should be safe but beware: I tested only PW.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11526 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-06 16:45:50 +00:00
giannozz 41af0a6807 Nonstandard syntax flagged by IBM machines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11468 c92efa57-630b-4861-b058-cf58834340f0
 2015-04-05 19:05:20 +00:00
giannozz 936d91b3a0 Stupid bug in noncolinear, non-spinorbit case fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11462 c92efa57-630b-4861-b058-cf58834340f0
 2015-03-27 13:09:35 +00:00
giannozz 701b3f5c15 Removed over-zealous check on value of ndiag. It should work anyway, I think. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11434 c92efa57-630b-4861-b058-cf58834340f0
 2015-03-13 20:28:21 +00:00
giannozz 374ca246ea Version number updated to 5.1.2 everywhere 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11405 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-21 09:27:03 +00:00
giannozz e0a1c8000e make.depend for PP updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11400 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-19 14:38:43 +00:00
dceresoli 8f593aefe3 More informative messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11395 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-13 16:18:00 +00:00
giannozz b4b90a76cb Namelist has slipped down in the middle of code, but my compiler wasn't 
complaining


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11338 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-30 21:57:07 +00:00
giannozz e8b37eab88 Split lines too long 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11337 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-30 21:40:43 +00:00
giannozz 3afa743504 Input documentation for molecularpdos.x added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11332 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-29 11:48:04 +00:00
giannozz 3e92f90b20 Directory name inconsistent with usual conventions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11329 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-28 15:05:41 +00:00
giannozz cfec56b14d Added code and example for pDOS over molecular orbitals, courtesy of Guido 
Fratesi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11328 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-28 14:56:01 +00:00
giannozz 285a838229 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11317 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-20 08:08:24 +00:00
sclauzer 5089a46c82 Some changes to PMW (poormanwannier) 
- made it compliant to the new scheme of storing +U projectors
- using the internal indeces (offsetU,oatwfc) instead of counters
- more checks on input/consistency; cleanup of output
- ortho-check now visible for all k-points also when npool>1
- added option to write overlap matrices (+symmestries) to file
Related example in PP/examples/example05 seems to work as before.
GS



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11279 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-25 14:41:53 +00:00
sclauzer d2c62412fd Inizialize also nwordatwfc and nwordwfcU (as in PW/src/openfil.f90). 
GS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11277 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-24 13:21:04 +00:00
giannozz 340727eed2 Better comment 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11271 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-14 17:19:38 +00:00
giannozz 09de1510cf make.depend.updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11269 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-14 09:51:30 +00:00
dceresoli 111a05d4b7 '(I)' not allowed by Fortran standard. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11265 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-13 11:00:01 +00:00
giannozz b840ff37ca Bogus error due to overzealous check performed also in the wrong case, 
spotted by Guido Fratesi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11244 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-05 12:22:13 +00:00
sclauzer c3abe1ee14 Small addition to plotband.x : if projection file .proj is found (from projwfc.x) 
it reads a list of atomic wavefunctions and for each epsilon_k,v outputs also
the sum of the projections onto those wfcs.
An example of usage is included in the already existing example05 (run_xml_example
and reference not yet updated). Awaits verification (by ADC) and then cleanup.
GS



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11243 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-05 10:43:35 +00:00
giannozz 9c8547e382 Version numbers updated to 5.1.1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11230 c92efa57-630b-4861-b058-cf58834340f0
 2014-10-16 13:48:55 +00:00
gsamsonidze b7bcfc56f2 Bugfix to BerkeleyGW interface: calls to gk_sort are replaced with reads from iunigk. For some k-points gk_sort generates different igk on every call which causes inconsistent data written to BerkeleyGW files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11220 c92efa57-630b-4861-b058-cf58834340f0
 2014-10-10 16:12:56 +00:00
giannozz 4322a2114a Emrgy grid made consistent with documentation (ranges from emin to emax) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11213 c92efa57-630b-4861-b058-cf58834340f0
 2014-10-02 09:27:09 +00:00
giannozz 820374c16e Corrected various badly spelled "Angstrom" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11128 c92efa57-630b-4861-b058-cf58834340f0
 2014-08-04 10:15:48 +00:00
dceresoli 9423ba067e Allow for large unit cell (>100 angstrom). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11127 c92efa57-630b-4861-b058-cf58834340f0
 2014-08-04 10:03:51 +00:00
sclauzer 7f246f1eb9 Added CALL environment_end to all postprocessing programs that call environment_start. 
Should be of no harm (just stops and prints clocks, flushes stdout, ...)
-GS



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11114 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-31 14:16:05 +00:00
sclauzer 6b740520ea Allocate qb with correct size nhm (instead of nkb, which can lead to unnecessary massive memory usage). 
Added clocks to the most commonly used subsroutines and clock printout.
Small stylistic changes to stdout format.
-GS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11113 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-31 13:50:32 +00:00
sclauzer acc8d3f269 Wooops: missed one CALL to errore in previous commit (GS) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11098 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-22 15:32:39 +00:00
pizzi 1955146d11 Small bugfix: some compilers/MPI libraries crash if an unallocated array is broadcasted. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11097 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-22 15:26:55 +00:00
sclauzer 5f80e410bd Small fixes: 
- check on pools (not implemented) and on procs/pools of restart files
- replaced STOP with CALL errore for parallel-safe exit



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11096 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-22 14:57:20 +00:00
giannozz 9faae71f67 Updates to the documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11082 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-14 13:21:43 +00:00
giannozz e9560a7d1d bands.x writes a file filband.'gnu' with bands in plottable format (by gnuplot 
or xmgrace or whatever plotting program). Saves a step (the plot_bands.x run)
when plotting bands: useful for tutorials ... 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11076 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-08 16:41:54 +00:00
giannozz c1b72fa44f Added TB09 functional, from libxc, courtesy of Eric Germaneau. 
Added two small files from libxc. Compile with -D__LIBXC, link with libxc:
-L/dir/where/libxc/is -lxcf90 -lxc
User guides updated with a reshuffling of names: contributors to all of QE
(in particular, most functionals) are listed in the user guide of QE and
not in the one of PW. make.depend updated

This is just to avoid that the work done is lost. It should be a first step 
towards better organization of XC functionals. We should seriously consider
one of the following options:
1. move to libxc, getting rid of all duplicated functionals, keeping only
   those that are not available in libxc;
2. add the possibility to use any functional from libxc (currently only a few
   can be used). This may require serious restructuring work in our XC
   functional (il-)logic, that has become clumsy, obscure and redundant


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11075 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-08 10:57:02 +00:00
gsamsonidze 63e369dd96 BerkeleyGW interface: the band occupations are treated consistently with the rest of the code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11063 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-28 02:33:17 +00:00
dalcorso 1d950becfe Improved the routine that analyzes band symmetry. 
Should scale better in the parallel case.
Corrected a small bug: in rare cases the high symmetry 
lines where one point too advanced. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11061 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-27 14:48:19 +00:00
dalcorso 146c3a2a7d Introduced a clock for the bands calculation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11059 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-27 14:24:58 +00:00
dalcorso b365cd26e6 Small cleanup. mp_global substituted by more specific modules. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11058 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-27 14:22:24 +00:00
dalcorso 414dcfd3c4 mp_global -> mp_pools. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11057 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-27 14:16:07 +00:00
gsamsonidze 0b676a56ca fixing problems in BerkeleyGW interface, courtesy of David A. Strubbe 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11055 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-24 04:59:32 +00:00
gsamsonidze d2a84c4def Corrected the error message from r11037 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11038 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-10 01:35:41 +00:00
gsamsonidze b16fca6b38 BerkeleyGW interface: unsupported combination of parameters (BerkeleyGW Ticket #214) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11037 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-08 17:47:35 +00:00
marsamos b6d05d2bdd html for PP userguide 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11012 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-29 13:49:25 +00:00
timrov b8ad79b7c6 Modified the gnuplot script in example01 to plot the charge-density of silicon. The power function f(z)=z**1.2 is not needed because it modifies the scaling of the charge-density map. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11001 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-23 12:59:06 +00:00
giannozz ba57cbeda0 Big files make tarballs too big 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10992 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-21 08:49:39 +00:00
giannozz 6216666a22 Correct spelling is "length", not "lenght" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10987 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-19 19:43:47 +00:00
giannozz 8c6ae890c9 Last f_defs.h removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10974 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-16 12:17:51 +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
gsamsonidze df0cbea10a BerkeleyGW interface: pass assumed-shape arrays to subroutines by reference 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10921 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-07 04:30:08 +00:00
giannozz 00f5399269 Check on number of processors was still wrong: variable "twfcollect" is 
reset by routine "openfil", so the check must be performed before such
routine is called (problem reported by Thomas Gruber)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10900 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-24 01:27:12 +00:00
giannozz 9840aded76 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10882 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-16 10:39:01 +00:00
pizzi 47a6910e92 Committed the new pw2wannier interface, distributed already 
within Wannier90 for the 5.0.x versions, with the necessary
updates to make it work in the most recent SVN (mainly 2*
factor in davcio, and explicit communicators in the MPI
calls). It includes the new features as spinor-projections,
and the evaluation of the matrix elements needed for the
calculation of spin and orbital magnetization.

Also includes a couple of bugfixes to the 'library' mode of
the interface (that probably nobody is using...).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10880 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-15 07:32:59 +00:00
giannozz f88c76c12d Poor Man Wannier for DFT+U working again (no warranty) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10833 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-01 14:42:07 +00:00
giannozz 1f814962b3 Misplaced reference file in DFT+U examples removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10832 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-01 14:12:40 +00:00
giannozz d18cbfac00 Incorrect call to grid_scatter in the serial case. Maybe it would be easier to 
extend grid_scatter to th serial case?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10823 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-30 15:04:11 +00:00
giannozz c06aae8d55 Poormanwannier was poorer than usual due to missing allocation of variable 
swfatom (no longer kept allocated) - still some work needed to adapt it
to recent DFT+U changes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10819 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-28 16:46:22 +00:00
giannozz 5caa28e15e Updated example scripts 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10818 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-28 16:25:38 +00:00
giannozz ce40fd9b59 pmw.x wasn't honoring "-inp" command-line option (and example 5 wasn't working) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10815 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-28 11:21:51 +00:00
giannozz 9d8e4a7488 Not sure what the "set key 11,6.5" gnuplot command was supposed to do. 
In any case, this syntax is flaged as incorrect by my verison of gnuplot


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10814 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-27 22:29:24 +00:00
giannozz 8ef408f121 Added possibility to make STM iso-height plots (Cepellotti and Pividore). 
Still untested and undocumented


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10813 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-24 18:18:48 +00:00
giannozz 37aab3c2ea USEd variables explicitly defined 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10812 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-24 17:28:56 +00:00
dceresoli 4aa759fa41 Print also 'm'-resolved Lowdin charges. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10797 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-11 15:17:45 +00:00
giannozz ccdbd1d506 Some make.depend updated. Some others also need to be updated 
but it is preferrable to wait a little bit until work on environ
is over


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10784 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-28 16:20:13 +00:00
giannozz 09ffca020d Branch espresso-datafile merged back into trunk 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10730 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-05 21:37:36 +00:00
dalcorso 1ab1c56c0b Another communicator change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10702 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-28 15:31:03 +00:00
giannozz db418c27c7 More explicit statement about units. Please verify. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10685 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-18 11:37:33 +00:00
giannozz 3754352216 Obsolete variables used for old 'stm_wf_matching' option removed, 
comments updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10632 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-10 17:13:28 +00:00
dceresoli 4255ea6e29 Small changes to avoid compilation error. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10611 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-22 10:23:04 +00:00
gsamsonidze 62fcbd8672 BerkeleyGW interface: correcting the warnings about the use of real version (BerkeleyGW r5786) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10608 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-21 21:47:37 +00:00
giannozz 14d6cb3cea Check on size made consistent with maximum size 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10604 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-19 09:08:11 +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
gsamsonidze 71ff2e186f typo in documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10563 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-29 01:56:16 +00:00
giannozz 95600c8582 More cleanup of parallel modules: mp_global no longer contains references to 
variables for the "world" MPI communicator. The latter are to be found in 
world_comm instead. mp_global should be used only to start and to end the
various parallelization levels. Many small but harmless changes: a few 
variables removed or moved to another module in most cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10558 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-27 09:09:10 +00:00
marsamos 3d28c603ac pw-export, now occupation consistent with pw_restart 
assuming 0 unoccupied 1 occupiedZ


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10551 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-23 13:25:17 +00:00
giannozz 5a888d4ef2 Reverted to previous behavior upon suggestion by Alberto Otero de la Roza 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10537 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-17 18:58:39 +00:00
ccavazzoni 3667d17bd3 - optional communicator completely removed 
- PWCOND was not compiling any more after last branch merging,
  I fix it mapping old to new variables (realus), but I need someone checking it 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10532 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-12 21:32:01 +00:00
ccavazzoni 288ebfcc42 - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10522 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-09 08:17:40 +00:00
ccavazzoni 34781504de - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10511 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-06 19:09:46 +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 8e3c312346 - more implicit communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10500 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-30 11:35:20 +00:00
giannozz 28a209ab15 xctest.f90 now compiles again (but it doesn't link, since some needed routines 
are in CPV/)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10499 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-29 14:37:23 +00:00
ccavazzoni b1fabb0fd9 - more clean-up about mp call without communicator 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10498 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-28 23:32:46 +00:00
ccavazzoni 8b9c1a54d0 - more Axel patches for LAMMPS and QE integration 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10493 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-27 14:37:51 +00:00
ccavazzoni 649836982f adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10486 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:49:41 +00:00
aoterodelaroza d6c8f352ca Implemented XDM in PW. The new xdm_dispersion.f90 file (xdm_module 
module) contains the energy_xdm function that is executed after the
SCF cycle. The XDM energy is added on top of the SCF energy, much like
in the DFT-D2 implementation. Forces and stresses are also
computed. 

Three new keywords now available in &system: xdm (logical), xdm_a1
(real) and xdm_a2 (real). Changes have been made accross the code to
make the kinetic energy density available to energy_xdm even if no
meta-gga is being used. The documentation has been updated.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10470 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-22 20:36:14 +00:00
dalcorso ad6e809af4 Example script modified to use the new feature. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10466 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-21 10:25:53 +00:00
dalcorso 8ff07945f7 Small change to script. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10463 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-21 09:14:39 +00:00
dalcorso 2eeeb0f68d Uncorrect filename in the example script. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10461 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-20 14:06:23 +00:00
dceresoli 283c830ef8 If .not. ionode, the MPI processes are split. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10456 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-17 12:39:00 +00:00
jvoss d2b5bb7d79 bugfix: segfault when using projwfc.x for PDOS based on a LDA+U calculation that does not orthogonalize atomic wave functions 
code assumed that swfcatom is already allocated if LDA_PLUS_U==.TRUE., but not all implemented LDA+U schemes orthogonalize the wave functions and hence swfcatom can still be unallocated.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10450 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-05 08:06:56 +00:00
giannozz e0086b6882 The IFLAGS variable is set in make.sys to a value that works if sources are 
one directory down, not two directories down. Now it is explicitly set to
something (hopefully) appropriate everywhere. Note that include/f_defs.h 
is obsolete and shouldn't be included (it is still in GWW and TDDFPT).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10446 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-26 16:36:27 +00:00
gsamsonidze 3a74be3f5e BerkeleyGW interface: updating default parameters and documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10439 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-17 02:49:23 +00:00
giannozz db78b5799b More careful removal of scratch files in examples: only files starting with 
"pwscf" or "cp" are removed when the scratch directory is cleaned. May still
need some tweaking in some cases, though, because not all files start with
the value of "prefix" variable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10437 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-16 14:39:10 +00:00
marsamos adb0b2d91d pw_export now writes occupation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10435 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-13 17:12:08 +00:00
giannozz 8bd1b6b263 misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10413 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-01 16:09:13 +00:00
giannozz e345933e0f XSF format for the full cell (plot_num=3) made consistent with the case 
plot_num=5: added one more point, equivalent to the first point, in each
direction, as suggested by Guido Fratesi  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10305 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-10 09:14:08 +00:00
giannozz 48ffc5971a More projwfc cleanup: (obsolete?) option lgww moved to a more logical place. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10278 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-25 13:14:26 +00:00
giannozz 2069771c03 More projwfc cleanup: routines calculating partial DOSes and printing 
results extracted and moved to separate files


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10277 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-25 08:32:34 +00:00
giannozz dc02f1449a Calculation of local DOS integrated in volumes extracted from projwfc and put 
into a separate file. Same for write_io_header. The Makefile now makes a 
libpp.a library, as it is done in all other directories, and all executables
link objects from that library.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10274 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-24 17:52:36 +00:00
giannozz e830878791 More projwfc cleanup: replicated code merged into a single routine. 
No warranty it works in all cases (although I cannot see any food
reason why it shouldn't)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10273 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-24 16:02:52 +00:00
giannozz 2fda8266f9 No need to have distinct wavefunction labels for the colinear and noncolinear 
case


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10272 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-24 13:24:54 +00:00
giannozz ed754effbc bugfix (segfault) for PAW all-electron density plotting 
(spotted in branch commit 10249, should be needed in trunk as well)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10250 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-13 06:14:07 +00:00
giannozz 60ae10c124 Definition of variable "nwordwfc" made uniform everywhere (it used to be 
twice as big in PP wrt PW). Should be safe but wil break codes that do not
conform to this rule


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10236 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-08 10:38:39 +00:00
dalcorso f85a9105aa Added an example of band plot with overlapping points, and hopefully 
corrected the problems with NaN of the plotband routine.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10220 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-06 14:04:23 +00:00
giannozz 02327270a0 Calculation of atomic wavefunctions split into two cases: 
- for DFT+U, only needed wavefunctions are stored in iunhub
- for wannier/one_atom_occupations, all wvfcts are stored in iunsat as before
In this way there is no confusion between these two distinct usages of
atomic wavefunctions.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10218 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-05 20:57:23 +00:00
giannozz dd6b0076c0 Wannier Hamiltonian code wasn't working any longer due to a mismatch in 
the definition of nwordwfc


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10217 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-04 11:35:50 +00:00
giannozz d6f0c24900 Variable "swfcatom" moved out of module "ldaU" into module "basis". The 
latter moved to a separate file called "atomic_wfc_mod.f90". It is slightly 
confusing right now but it will be cleaned up later. No real changes.
More OpenMP parallelization of Hubbard force calculation.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10209 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-30 18:09:31 +00:00