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7563 Commits

Author SHA1 Message Date
marsamos 01bb7e2f04 pot_extrapolation erased from example17run_example 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7735 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-03 06:17:29 +00:00
marsamos 16abaea5f9 pot_extrapolation erased from example17run_example 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7734 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-03 06:16:22 +00:00
sbinnie c1587b2e40 Fixed omission from patch 7732 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7733 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-02 15:46:23 +00:00
sbinnie f4133c0d63 Alterations to turbo_lanczos.x deallocating unused arrays earlier. This should reduce the memory footprint of the turbo_lanczos code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7732 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-02 14:32:58 +00:00
kucukben f7c36504f1 adding missing broadcast in a recent commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7731 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-02 11:19:24 +00:00
dalcorso 694d6f8690 Bug fix: a missing broadcast in a recent commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7730 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-01 16:48:58 +00:00
giannozz e174805475 First attempt towards a less obscure time report, plus minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7729 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-29 16:09:04 +00:00
giannozz 38eb0b9f6f Fixed CPV broken by recent commit; minor LDA+U cleanup, timing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7728 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-29 09:14:55 +00:00
dalcorso b8d12bbe3d Lines of zero length are allowed when giving the input of k or q points 
in the band form. This is useful to join distant points in the BZ on the same
plot.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7727 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-29 08:08:07 +00:00
giannozz 0a6b041484 Automatic download of missing pseudopotentials now works with "curl" as 
well as wth "wget"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7726 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-29 07:34:58 +00:00
giannozz ed9cb1977a Oops...exx_deallocate => deallocate_exx 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7725 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-29 07:08:12 +00:00
kucukben 82517fbc5e assume_isolated flags are stored and read on restart. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7724 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-29 07:04:39 +00:00
giannozz 409cee0392 Minor updates to documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7723 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 15:24:07 +00:00
giannozz ce42f66efa Some compilers do not like a**b if a and b are real and a is negative 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7722 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 14:34:30 +00:00
giannozz 9a0079b53c Some compiler doesn't like the syntax used in casino_pp.f90: 
DO i=1,SIZEOF(vnl)/SIZEOF(vnl(:,1))
which in any event is far from a marvel of clarity. Replaced with SIZE(vnl,2).
No warranty it actually works, though.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7721 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 14:29:35 +00:00
giannozz 7afc1f17fd Variables allocated for exact exzchange calculations are deallocated at 
the end. This should make NEB calculations with exact exchange possible
(so to speak); make.depend updated again


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7720 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 14:03:25 +00:00
dalcorso eb799f09bc When which_augfun='PSQ' the documentation and the behaviour of the atomic 
code were not consistent. Reintroduced the possibility to have different 
pseudization radii for different l.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7719 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 13:55:42 +00:00
dceresoli cd87fd51bc Small changes for vdW-DF. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7718 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 13:23:19 +00:00
oliviero 9834261286 Modified the makedeps.sh to operate also on the Solvent directory, when present. Since at the moment the directory is not present 
in the official distribution, I would keep the workaround of Paolo Giannozzi to avoid false (they are all within ifdef blocks) 
missing dependencies in PW.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7717 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 11:46:36 +00:00
riccardo 606907887b Added missing file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7716 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 11:18:05 +00:00
giannozz a21722e8be Removed useless variable that was incorrectly defined 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7715 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 11:05:44 +00:00
giannozz 4b2647c08f Version number updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7714 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 11:03:00 +00:00
giannozz ced0d11655 make.depend updated - must be done every time somwthing is moved around 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7713 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 10:59:26 +00:00
giannozz 0406ec0b82 The recent addition of pre-processed lines making reference to a module 
"solvent_base" not yet in the distribution breaks the script make.depends
This is just a workaround, waiting for better solutions


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7712 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 10:58:42 +00:00
riccardo f008b406f5 Removed files from PW and moved in Modules, added reference 
in funct.f90



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7711 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 09:15:55 +00:00
riccardo 1f6cc77656 Moved vdw-DF files from PW to Modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7710 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 09:09:28 +00:00
giannozz 253fae459c Configure didn't properly recognize mpif90 + pathscale compiler. 
I don't understand why the test of the compiler called by mpif90 
is sometimes done with mpif90 -v, sometimes with mpif90 -V


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7709 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 08:46:01 +00:00
giannozz ee6fefcaf8 More minor changes to LDA+U in CP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7708 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-27 19:59:49 +00:00
riccardo b9c4a57e4c Removal of debug messages 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7707 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-27 15:43:52 +00:00
riccardo bc21554b27 Added the non-local (nlc) flag to the dft definition. Now PP and dft 
needs five interegers to be fully defined (all the back-compatibility
has been respected).

Added drivers and functions to implement new non-local functionals.

Added the vdw-DF2 (to test).

Fixed how shortnames are handled in input (funct.f90)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7706 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-27 15:18:18 +00:00
giannozz 6616a7f1a0 More LDA+U speedup in CP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7705 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-27 07:24:14 +00:00
giannozz d7a0a16f82 More lda+U cleanup; first minor speedup (scalar product replaced by dgemm) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7704 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-26 19:15:13 +00:00
giannozz 11e80ca673 More updates to the user guide and to the release notes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7703 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-26 16:37:10 +00:00
giannozz 4d43cb5aa7 Fixed possible crash in variable-cell calculations when the final cell volume 
is larger than the initial one - not sure it works in all cases, though


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7702 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-26 15:04:39 +00:00
giannozz 86e9fc699b Minor updates to documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7701 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-26 12:55:45 +00:00
ccavazzoni 864f95b1ff - if images are used and plumed.dat is found in the running dir, 
then init creates a symlink inside image directories to the plumed.dat
  file. This ensure that each image read exactly the same plumed.dat file


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7700 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-25 21:02:22 +00:00
ccavazzoni 5bab2eec03 - adding symlink function to be used with PLUMED and CP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7699 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-25 20:58:04 +00:00
ccavazzoni 4e1dba6525 - adding symlink function to be used with PLUMED and CP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7698 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-25 20:57:25 +00:00
giannozz ec5f432ca5 Cleanup of lda+U in CP - nothing substantial yet 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7697 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-25 20:28:19 +00:00
ccavazzoni 3b55b0182e - exchanging subroutines order within the same file 
to workaround intel ifort internal compiler error !?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7696 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-22 10:42:37 +00:00
giannozz ceff220c76 Minor updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7695 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-21 20:23:08 +00:00
giannozz 5b0369c563 My list of bugs was buggy as well 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7694 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-21 19:47:46 +00:00
giannozz 81dc6d185a Release notes updated with latest bugs; user guide updated to reflect the 
move from cvs to svn; same in the developer manual, but wildly incomplete


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7693 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-21 19:35:10 +00:00
giannozz 72acb4e6c8 Code for LDA+U in CP extracted - no change (yet) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7692 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-21 18:54:45 +00:00
oliviero 83a97fc690 Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within 
#ifdef __SOLVENT ... #endif blocks, so no difference in the final code for the users. Modified the Makefile and PW/Makefile to 
generate a libsolvent.a library, but only in the case where a Solvent/ directory is present in the base qe directory. 
Most of the modifications are small calls to solvent subroutines, in a few cases (in the files PW/makov-payne.f90 PW/v_of_rho.f90 
and PW/gradcorr.f90 ) some PW subroutine have been "duplicated" and modified to perform tasks required by the solvent, 
but of possible general interest. Still, all these subroutines are within #ifdef __SOLVENT #endif blocks. 
To avoid confusion, in the future these subroutines may be moved to a specific solvent_utilities.f90 file to be included in the 
PW/ directory. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7691 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-21 16:12:36 +00:00
giannozz 51fc36a1b9 Fixed nasty out-of-bound error in PW/scale_h.f90, affecting variable-cell 
calculations (thanks to Cezary Sliwa who reported it). Misc cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7690 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-21 15:06:04 +00:00
giannozz 21c7223b5b configure updated: now it makes some (not necessarily good!) usage of 
variables SCALAPACK_LIBS and SCALAPACK_DIR; SMP version of essl linked 
when compiling with openmp on aix (e.g. BlueGene) 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7689 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-21 12:04:55 +00:00
marsamos f783313d6f added if(not allocated) to arrays in kernel table 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7688 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-18 06:59:59 +00:00
brandoncwood d1c9ea9211 Added subroutines for Effective Screening Medium method 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7687 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-15 19:17:09 +00:00
dceresoli 0222351ee0 To encourage people to use the new code QE-GIPAW. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7686 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-15 13:12:57 +00:00