scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
13,170 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

792 Commits

Author SHA1 Message Date
degironc 732599bb5c removing cft_wave copy from PH 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12008 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-19 13:55:06 +00:00
degironc c436762fe4 dependencies and Makefiles updated so that "make all" compiles 
PH/phcom.f90 split in PH/phcom.f90 + LR_Modules/lrcom.f90 that contains
qpoint module 
A number of routines using these variables needed to be modified to explicitely
load qpoint (in addition to phcom)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12005 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-18 22:48:44 +00:00
giannozz 77b40b0552 Unused variables removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11995 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-15 15:50:07 +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
dalcorso 7af204e5d3 Small changes to the comments. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11992 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 18:47:23 +00:00
giannozz 644f44d193 Phonon (hopefully) fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11986 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-14 16:10:11 +00:00
giannozz 9d708045b5 Module gvecw moved to Modules/; variables for modified kinetic energy merged 
with PW. There are several other variables that can be merged now, but these 
three were easier and required changes to a very small number of routines.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11983 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-13 18:33:08 +00:00
giannozz ab41faf807 Correct reference; added message on presumably incorrect calculation of the 
phonon contribution to the dielectric tensor in presence of TO-LO splitting


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11979 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-12 16:16:39 +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 995b8ecfeb Extrapolation machinery moved to a module, related variables removed from 
control_flags; no other changes. A few updates to make.depend files.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11933 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-02 13:24:44 +00:00
giannozz 3606bffe8f More remopval of confusing references to "istep" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11906 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-15 17:41:47 +00:00
ccavazzoni adb2110747 - again dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11861 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-21 11:14:56 +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
giannozz 04dcb1f449 Cleanup: USE pwcom replaced by USE 'specific module',only: 'list of variables' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11846 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-18 09:12:21 +00:00
dalcorso abb4e6a6a4 Compilation problem with yesterday commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11843 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-17 16:36:35 +00:00
giannozz 948b141a35 Cleanup, comments aligned to reality. This routine could be used (and useful) in 
many more places.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11842 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-16 21:37:44 +00:00
dceresoli 6be891573d Possibility to read `outdir' from input. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11838 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-11 09:20:33 +00:00
giannozz cdb1878c0b Another temporary file that shouldn't be there 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11829 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-05 10:45:54 +00:00
giannozz 71276fcde4 Temporary files shouldn't be in the svn 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11828 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-05 10:45:17 +00:00
giannozz 515d8387db When dynamical matrices are written in xml format, the lattice vectors should 
not be divided by the lattica parameter


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11826 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-04 13:41:28 +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 9271c22bb5 Example now runs out of the box 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11806 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-24 20:39:55 +00:00
paulatto 2e8031fd95 While fixing a previous bug on xml format I think I introduced a new one 
This should fix both, although it is still impossible to specify the input grid and dyn files by hand when usinf xml format


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11794 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-20 14:36:37 +00:00
giannozz b02164c4d6 Re-added needed call after today's chage to hinit1 - re-calculation of 
structure factors is hidden in charge density extrapolation!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11782 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-09 21:15:36 +00:00
giannozz 28b3218709 Gamma-specific phonon code was broken 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11781 c92efa57-630b-4861-b058-cf58834340f0
 2015-10-09 19:59:51 +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 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 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 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 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
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
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
dalcorso e0d1b53588 gamma_gamma tricks with images not implemented in the phonon code. Added 
a check to stop the code in this case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11669 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-06 14:17:51 +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
dalcorso ec044e58cf Small cleanup of unused variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11584 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-18 14:39:38 +00:00
giannozz 7a2070fda6 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11583 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-18 11:07:40 +00:00
giannozz c4f38b62d9 Merged espresso-el-ph-to-yambo. Affects only the phonon code. Adds a single 
file PHonon/PH/yambo.f90 and modifies in minimal ways a few more. Note that
the followin changes in espresso/PHonon/PH/elphon.f90:
121c123,124
<         IF ( nspin_mag_ /= nspin_mag ) CALL errore ('elphon', &
---
>         IF (ibrav_.NE.ibrav .OR. ABS ( celldm_ (1) - celldm (1) ) > 1.0d-5 &
>              .OR. (nspin_mag_ /= nspin_mag ) ) CALL errore ('elphon', &
and in espresso/PHonon/PH/io_dyn_mat.f90:
92,93c92
<        ibrav_=0
<        CALL iotk_write_dat(iunout, "BRAVAIS_LATTICE_INDEX", ibrav_ )
---
>        CALL iotk_write_dat(iunout, "BRAVAIS_LATTICE_INDEX", ibrav )
95,97c94
<        celldm_=0.0_DP
<        celldm_(1)=celldm(1)
<        CALL iotk_write_dat(iunout, "CELL_DIMENSIONS", celldm_ )
---
>        CALL iotk_write_dat(iunout, "CELL_DIMENSIONS", celldm )
revert to the previous behaviour, that is, write ibrav and celldm to XML files
containing the dynamical matrix.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11582 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-18 11:04:52 +00:00
giannozz 21b0bac008 Minor update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11572 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-12 06:29:28 +00:00
giannozz 25a3d719e7 cgather_sym replaced by generic interface gather_grid - there is no reason 
to collect a FFT array on all processors as cgather_sym does, since only the 
first processor writes to file


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11532 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-08 12:55:32 +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
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 ef57da5ef6 Removal of __STD_F95 preprocessing option: compilers that do not accept 
allocatable arrays in derived-type structures are obsolete, and moreover,
there is some new code that wouldn't compile


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11514 c92efa57-630b-4861-b058-cf58834340f0
 2015-05-05 21:11:38 +00:00
degironc 6f774d6f94 for my peace of mind I renamed 
fft_orbital_gamma  -> invfft_orbital_gamma (since it uses invfft!)
bfft_orbital_gamma -> fwfft_orbital_gamma  (since it uses fwfft!)  
fft_orbital_k      -> invfft_orbital_k     (since it uses invfft!)  
bfft_orbital_k     -> fwfft_orbital_k      (since it uses fwfft!)  

I replaced all the istances I could find in the trunk.
Apologies if I missed any.

Stefano dG



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11489 c92efa57-630b-4861-b058-cf58834340f0
 2015-04-24 14:21:35 +00:00
giannozz 7edb71f3eb Check on ibrav and celldm removed - it may lead to bogus error messages 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11483 c92efa57-630b-4861-b058-cf58834340f0
 2015-04-22 14:30:33 +00:00
giannozz 568862e265 Obsolete reference to EE/ and to $LIBMIN removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11471 c92efa57-630b-4861-b058-cf58834340f0
 2015-04-07 13:32:42 +00:00
dalcorso 2f150dd540 Bug fix: option only_init + US or PAW was not working. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11414 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-27 09:15:58 +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 9bf1efe371 Removed obsolete preprocessing flags 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11356 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-03 13:09:18 +00:00
giannozz 900ef13281 Last change too hasty, it was correct as it was 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11319 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-20 08:27:29 +00:00
giannozz fb6166497c Ooops ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11318 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-20 08:10:54 +00:00
giannozz f5b14db26a Check on obsolete variable made less strict (for now) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11315 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-20 08:05:29 +00:00
giannozz f9860fe1fd Ooops ... multiple syntax errors in one of thelast commits 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11292 c92efa57-630b-4861-b058-cf58834340f0
 2014-12-12 11:07:59 +00:00
giannozz a7ef3557fb "iverbosity" in phonon input replaced by "verbosity" (with warning) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11288 c92efa57-630b-4861-b058-cf58834340f0
 2014-12-08 16:13:02 +00:00
giannozz 9a5eef87b4 Yet Another Phonon Check 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11253 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-06 22:08:12 +00:00
giannozz 56c37e08b1 Updated list of unimplemented cases in the phonon code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11248 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-05 19:03:27 +00:00
giannozz 39c3d2e0b3 More checks: phonon + vdW and hybrids not allowed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11247 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-05 18:46:25 +00:00
giannozz be256d4bae Added check on unimplemented DFT-D case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11246 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-05 14:14:50 +00:00
giannozz a363139cf1 Added check on unimplemented DFT-D case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11245 c92efa57-630b-4861-b058-cf58834340f0
 2014-11-05 14:09:32 +00:00
paulatto a5906b86c3 Uninitialized ios value can cause spurious stop in some unlucky case. 
LP



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11232 c92efa57-630b-4861-b058-cf58834340f0
 2014-10-17 12:24:43 +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
giannozz 5143bab836 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11170 c92efa57-630b-4861-b058-cf58834340f0
 2014-09-17 13:04:20 +00:00
ustcscgyer 55908a0bce A bug in ch_psi_gamma is corrected: a. G=0 component b. Dimension of wfc should be 2*npw if ddot is used instead of zdotc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11151 c92efa57-630b-4861-b058-cf58834340f0
 2014-09-05 14:25:15 +00:00
giannozz e47f562b2c Clarification on eigenvectors vs eigendisplacements (once again). 
Please verify whether what is written is true.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11148 c92efa57-630b-4861-b058-cf58834340f0
 2014-08-29 14:44:27 +00:00
timrov e840e48d74 Added an option to the PHonon routine (which computes the response Hartree+XC potentials) when the response Hartree potential is computed with the Martyna-Tuckerman correction (needed for turboTDDFPT). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11144 c92efa57-630b-4861-b058-cf58834340f0
 2014-08-22 14:51:53 +00:00
spigafi a1363138c9 Harmless change in PH compile chain (but helps to build PH for QE-GPU) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11130 c92efa57-630b-4861-b058-cf58834340f0
 2014-08-04 15:54:35 +00:00
giannozz e73fe6a1ce The previous commit contained a change that wasn't supposed to be there 
(I was verifying if phonon can be run after a vc-relax run; it actually 
does and no changes are needed since the data file does not appear as
produced by a vc-relax run)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11095 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-21 10:53:50 +00:00
giannozz 7ab7a97fca A few cases of unitialized variables, courtesy of Pietro Bonfa' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11094 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-21 09:43:30 +00:00
giannozz b8fe6ff8bf Updated obsolete link 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11072 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-04 07:07:01 +00:00
giannozz 623894c595 forgotten print 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11041 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-13 15:07:16 +00:00
giannozz 20dc484893 The recently introduced fix for the G=0 term of the deformation potential at 
q=0 had turned a complex variable into a real one. While likely harmless, it
isn't justified. Moreover the same variable was in the case of PAW not only
complex but also local and potentially undefined in the calling routine.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11040 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-12 15:23:27 +00:00
calandra 4a94de6059 Completed modification to assure continuity of 
dvscf(G=0) for q->0.
For details see Phys RevB 82 165111 section III B

Not tested with PAW.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10995 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-23 08:37:24 +00:00
giannozz 2f864613db Discontinuity in Delta V_{scf} at q=0 fixed (courtesy of Matteo Calandra) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10988 c92efa57-630b-4861-b058-cf58834340f0
 2014-05-21 07:25:42 +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 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
kokalj 3e76d41e09 Improving the syntactical definition (description) of the input lines 
that follow the InputPH namelist.

*** Please check if correctly understood & specified !!!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10887 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-22 11:16:04 +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
dalcorso f538bb0f1a Minor update of phonon example15, mainly cleanup of the outdir directory. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10875 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-11 15:37:29 +00:00
dalcorso 2dd07e77ab Unnecessary (and wrong) cleanup removed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10874 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-11 14:45:32 +00:00
dalcorso 42348442bd Image_example script update. outdir cleanup updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10873 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-11 14:41:34 +00:00
dalcorso d5f05404f0 Grid_recover_example updated. outdir directory cleanup updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10872 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-11 14:10:33 +00:00
dalcorso 67c18c9d24 GRID_example scripts updated, new outdir cleanup also in these scripts. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10871 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-11 13:41:27 +00:00
dalcorso faeddc6606 Bug fix: the phonon recover starting from the bands of the first q point was 
not working.
Recover example updated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10870 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-11 12:49:01 +00:00
dalcorso 974eb497ab Phonon Partial_example updated. Reference updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10867 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-09 14:44:49 +00:00
dalcorso bd8b7e079e Small change to phonon example14. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10865 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-09 14:16:25 +00:00
dalcorso 7f58441b8f Phonon example11 updated. Reference updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10864 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-09 14:09:42 +00:00
dalcorso 18c429d493 Phonon example10 updated. Reference updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10863 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-09 14:00:22 +00:00
giannozz e9293bffd7 Updates to version number in preparation of next release 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10860 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-09 08:41:02 +00:00
dalcorso 1c5e6a0f8a Misplaced variable prevented the print of the zue effective charges. 
Phonon example08 updated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10859 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-08 17:09:26 +00:00
dalcorso fb05e0fb7a Phonon example06 updated. Reference updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10858 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-08 16:09:26 +00:00
dalcorso 0904c82058 Small change to phonon example05. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10857 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-08 16:04:05 +00:00
dalcorso f372706c00 Phonon example04 updated. Reference updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10856 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-08 15:59:31 +00:00
dalcorso 741f797942 Phonon example02 updated, reference updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10855 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-08 15:35:00 +00:00
dalcorso ffce325e0a Small update of the first phonon example01, and new reference output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10853 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-08 14:21:50 +00:00
dalcorso 4c766a4d8e The call to stop_run in run_nscf updated to the new routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10852 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-08 12:51:08 +00:00
dalcorso 502356db8e Corrected a problem with PHonon/example10 due to a wrong variable declaration. 
QE 5.0.3 was correct.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10850 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-07 17:03:38 +00:00
dalcorso e08fbec27d Another problem with tempdir directory cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10849 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-07 09:43:29 +00:00
dalcorso 98b9d1b444 Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10847 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-07 09:23:58 +00:00
dalcorso 8921521126 Cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10843 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-03 16:42:37 +00:00
dalcorso b09d34045e Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10842 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-03 16:23:56 +00:00
marcobn d8ad74add1 some more cleaning 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10787 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-02 17:11:39 +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
obm e0b8534459 Severe: GWW head.x was not working (segmentation faults). There was an obsolote version of very slightly modified phq_init.f90, which resulted in unallocated arrays. I merged the slight 
change with PHonon phq_init.f90. I also added a new module wannier_gw, for a tight integration with the rest of the QE. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10772 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-26 16:25:53 +00:00
dalcorso e337e51858 Support to the variable always_run was not complete. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10737 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-07 17:27:32 +00:00
giannozz cb3be9ab9a Some cleanup, courtesiy of Marco Govoni 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10735 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-07 11:06:41 +00:00
dalcorso 5f585307b2 Cleanup of Recover_example and Partial_example updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10731 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-06 09:32:22 +00:00
dalcorso b9a04a739e Cleanup of phonon examples 12, 13, 14 updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10728 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-05 17:05:25 +00:00
dalcorso 74bb032764 Cleanup of the phonon examples 07 08 09 10 11 updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10727 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-05 16:49:14 +00:00
dalcorso 4e9d238734 Cleanup of phonon examples 04,05,06 updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10726 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-05 16:22:50 +00:00
dalcorso 3ad502335b Phonon examples 02 and 03 cleanup updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10725 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-05 15:52:26 +00:00
dalcorso 87b4ecddec Phonon example01 cleanup updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10724 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-05 15:38:02 +00:00
marcobn 2378d8dec5 one more cleaning 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10707 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-29 16:10:24 +00:00
dalcorso 76f7402dd2 Missing copyright. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10701 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-28 15:25:35 +00:00
dalcorso 7e95e07ad9 More consistent communicator. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10700 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-28 15:04:23 +00:00
dalcorso cda7ddf22a Other misleading error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10684 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-13 10:17:53 +00:00
giannozz d15bc37c6d make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10676 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-11 09:14:49 +00:00
giannozz 7c20113ee7 Restart in parallel case was incorrect 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10674 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-10 22:07:42 +00:00
dalcorso 669a8407da Added two variables, not currently used: 
with_ext_images: setting this variable to .true. an external driver can
                 take control of what each image computes.
always_run: setting this variable to .true. forces the do_phonon routine
            to return without stopping when it finishes the calculation.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10673 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 17:27:27 +00:00
dalcorso c717458205 The main loop over q in the phonon code moved to a separate subroutine that 
can be called by other external drivers. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10672 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 17:06:57 +00:00
dalcorso a0d66bca95 Call environment_end before stopping after writing the modes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10671 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 16:55:17 +00:00
dalcorso 39b93228b0 Close the iudyn file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10670 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 16:50:32 +00:00
dalcorso 02489d3e46 Added some cleanup of variables in check initial status. Needed if this 
routine is called several times by an external driver.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10669 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 16:38:45 +00:00
dalcorso 842feab6c5 Bug fix: a check was not completely correct, usually harmless. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10668 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 16:29:08 +00:00
dalcorso 9691bd4cc5 More consistent broadcast and other small changes to phq_readin. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10667 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 16:19:07 +00:00
dalcorso a62f546434 A more consistent broadcast. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10666 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 16:07:55 +00:00
dalcorso 77c16cdff2 Removed a change introduced in previous commit. Note however that this cleaning 
instruction is wrong and is not cleaning anything.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10665 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 16:01:41 +00:00
dalcorso 4cdd6b5e0a mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10664 c92efa57-630b-4861-b058-cf58834340f0
 2014-01-07 15:46:06 +00:00
julenl 75f0e9c6ac Simple example for computing IR/Raman espectra with ph.x from scf to final graph. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10648 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-27 21:14:50 +00:00
giannozz 5929f1508d MPI initialization and closing made uniform: all codes start mpi by calling 
"mpi_startup" (and this was already true), stop mpi by calling "mp_global_end"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10646 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-23 14:12:05 +00:00
dalcorso 8115191a46 Small additional info. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10615 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-23 15:28:57 +00:00
dalcorso 455e91cf39 Bug fix: a problem with the BZ path finding in matdyn. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10614 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-23 15:23:34 +00:00
dalcorso 8566a9499b Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10613 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-23 15:02:37 +00:00
dalcorso 942a918f4c Missing bcast of recently introduced variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10612 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-23 15:00:52 +00:00
marcobn 7dd6c8f18f general cleaning of unused variables + symmetry operations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10607 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-21 20:42:03 +00:00
dalcorso 28b149da9b Bug fix: task groups + PH + noncollinear were not working. (Courtesy Y. Timrov) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10602 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-18 17:27:30 +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
marcobn 69e1f85432 simplification in xml data reading 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10588 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-06 21:27:34 +00:00
marcobn 5a4b10482a simplification in xml data reading 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10587 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-06 21:24:16 +00:00
giannozz c1f947ba6e make.depend updated + minor format fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10568 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-03 20:19:48 +00:00
giannozz 3fcc01b467 Variables for task group (actually a single one) moved to where it belongs 
(I think): mp_bands.f90 . Many changes but nothing dangerous. Note that 
codes not in svn may be broken by this change, but the fix is very simple


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10567 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-03 19:16:37 +00:00
giannozz fc067d78ac missing comma in format (harmless) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10560 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-28 09:16:50 +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
giannozz 4c269ac75b All references to world_comm removed: all parallelism in QE takes place 
inside a single communicator, passed at the very beginning of the calculation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10550 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-23 06:35:17 +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 5e6b517715 - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10528 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 21:13:41 +00:00
giannozz 1976e0715c Removal of tabulators. There are many more in iotk and QHA, though 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10525 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 12:59:30 +00:00
giannozz 41c8b628f1 Minor fixes by Axel to reduce the number of compiler warnings - harmless but 
too many of them may hide serious warnings


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10524 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 12:46:35 +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
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 3e09ccb6ba adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10485 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:49:26 +00:00
ccavazzoni b8ea23a935 - commit of Axel patches to remove dependencies form mpi_world_comm 
and to setup blacs grid accordingly



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10482 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 15:48:43 +00:00
dalcorso a0e240813d Support for Brillouin zone labels extended to the matdyn.x code. 
Phonon example02 updated accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10477 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-24 16:57:26 +00:00
dalcorso 49690bc820 Some change to the logic of generate_k_along_lines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10464 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-21 09:24:27 +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
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
giannozz d22f5ceda0 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10416 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-01 16:13:54 +00:00
dalcorso 028832b8ef Added the patch to dynmat.f90 provided by A. Fonary to write the 
eigenvectors on output. They are written only if explicitely requested 
in input. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10408 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-01 07:51:30 +00:00
marcobn 48a7998771 format fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10407 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-31 12:23:41 +00:00
marcobn 6225366187 format fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10406 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-31 12:22:49 +00:00
dalcorso 812a9e9662 Bug fix: epsil + paw was not working with pool parallelization. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10401 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-25 09:53:37 +00:00
marcobn 58f4abf5bb updated example files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10397 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-20 14:49:54 +00:00
giannozz 482a69805b Phonon with images should read from a single processor, not one processor 
per image. The check on "ionode" is replaced by a check on :"meta_ionode".
Cleanup. Beware unintended side effects, but the only one I can think of is
that "outdir" is now globally set to its value read from input, which should 
be harmless.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10394 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-17 16:59:31 +00:00
dalcorso 05e8ac363f phq_summary now writes the point group name on output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10393 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-17 16:09:29 +00:00
calandra e1fac94340 The changes in elphon.F90 concerning the array 
int3 were not carried out in ep_matrix_element_wannier.f90
I include them in this version.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10392 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-17 15:50:07 +00:00
dalcorso 99ae1f2848 Bug fix: problem with the symmetry analysis in D_6h. The problem appeared 
in particular cases after the symmetry reshuffling made by the phonon code.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10389 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-17 09:22:12 +00:00
gsamsonidze 48fdd3f2ef matdyn: variable missing from namelist 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10388 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-17 04:06:21 +00:00
paulatto ee9a832bfd a wrong USE caused the file to not compile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10377 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-12 09:13:34 +00:00
giannozz 9bf64a5ee7 Calculation of Raman coefficients with finite differences wasn't working 
any longer


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10376 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-11 19:15:12 +00:00
giannozz 9f9f7d4e21 DOS characters removed (once again) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10338 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-28 20:13:32 +00:00
giannozz 857f524175 Bug in exx.f90 (courtesy of Simone Ziraldo): bad array copy if nopool=1, 
plus minor things here and there 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10335 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-25 13:30:44 +00:00
marcobn ab687f61c4 updated Makefile for FD 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10314 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-10 23:17:38 +00:00
marcobn 072d98dddc compute Z*, dielectric and Raman tensor with finite differences of finite electric fields (a la P. Umari and A. Pasquarello 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10313 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-10 23:17:01 +00:00
marcobn 8b46c57d57 added full symmetry to construction of interatomic force constants 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10312 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-10 23:15:47 +00:00
marcobn c1e232c71d added full symmetry to generation of displacements 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10311 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-10 21:08:29 +00:00
giannozz 6d53a1a9ba Removed DOS ^M characters - please do not add DOS characters! remove them with 
cat file1 | tr -d 'control-V control-M' > file2


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10292 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-01 07:13:52 +00:00
giannozz baf36f4721 A few changes requested in Lausanne for high-throughput applications: 
- a run started with an existing EXIT file, stopping after initialization
  ("dry run") writes the xml file before stopping
- run_pwscf returns an integer variable contaning the exit status (instead 
  of a logical variable): -1 if stopped by user request, 0 if converged,
  1 if not converged, 2 if error exit. This variable is passed to stop_run
  and to the stop command. Apparently the exit status is trasmitted to the
  operating system if .ge. 0 but not if -1 (fortran doesn't like "stop -1")


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10286 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-30 13:50:28 +00:00
marcobn eaee5b252d fixed bug in reading the ifc's from finite displacememnts for phonon transport 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10276 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-24 20:24:12 +00:00
marcobn f90d7f86b1 memory management fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10240 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-09 19:11:50 +00:00
marcobn a5953bea31 added a sample job script to run the finite displacement calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10231 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-07 18:48:54 +00:00
marcobn 50c2578a91 bug fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10214 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-01 19:19:31 +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
giannozz 073ec32090 Removed reference to obsolete variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10207 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 19:11:41 +00:00
dalcorso 2c4ac6cab9 Cleanup. This part of code has been moved in check_if_partial_dyn.f90. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10205 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 15:10:31 +00:00
giannozz 0978c88a5a Small error in documentation (courtesy of Hui Wang) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10204 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 15:07:29 +00:00
dalcorso 6998a35f55 No need to check for restart file if no band is found. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10203 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 14:18:15 +00:00
dalcorso 615e236166 Harmless bug fix. tmp_dir should not be modified by check_available_bands even 
if it is rewritten later.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10202 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 14:15:40 +00:00
giannozz d52224c338 Conversion factor THz => K (previously 50) icorrected to 47.9924 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10201 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 12:35:38 +00:00
spigafi 5e4c9c89e9 __MPI no needed, mp_startup should be internally safe. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10197 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-28 13:42:44 +00:00
marcobn 91bb6bb63d bug fix for compatibility with finite displacement IFCs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10188 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-26 14:11:38 +00:00
dalcorso 8c6e20b03f Bug fix: recent changes to the GRID logic broke the partial computation 
of the dynamical matrix.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10184 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-24 15:23:36 +00:00
giannozz 0490c94173 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10180 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-22 13:54:25 +00:00
giannozz bd1f333e47 LDA+U initialization moved out from routine setup.f90 into the lda+U module, 
together with lda+U variables extracted from pwcom.f90; stored in a separate 
ldaU.f90 file. Added a yet unused variable "is_hubbard". make.depend update. 
Lot of noise but nothing substantial. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10169 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-19 14:14:42 +00:00
dalcorso 1863022f1e D3 updated to the new convention on the record lenghts. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10168 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-19 13:48:26 +00:00
dalcorso 56e540e8e3 davcio substituted with get_buffer/save_buffer for many units of ph.x. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10167 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-19 13:41:37 +00:00
dalcorso 5bc623b137 The recent reorganization of pwscf broke the restart of ph.x inside 
the bands and other checks.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10160 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-17 14:55:50 +00:00
dalcorso 37897977ee Bug fix: the search of the band files during recover was not correct 
in some cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10159 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-17 14:50:42 +00:00
dalcorso a5bb47eff6 Small change to the example script. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10158 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-17 14:44:45 +00:00
dalcorso 6e26102164 Bug fix: an unitialized variable introduced in a recent commit was producing 
random numbers in the el-ph case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10157 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-17 09:31:38 +00:00
dalcorso 6e5ff067d3 Several previous modifications were overwritten by a recent commit made with 
an old version of this file.  Reintroduced the changes.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10156 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-17 09:26:33 +00:00
dalcorso 8d5a245987 Misleading error messages and a small change to the phonon developer_man. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10150 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-12 16:08:04 +00:00
dalcorso 21b269e848 A temporary fix because restart_from_file is not compiled yet. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10147 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-12 12:43:22 +00:00
dalcorso 651f47cb39 A better check for task groups. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10146 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-12 12:39:33 +00:00
giannozz 845db002c3 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10145 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-12 12:23:18 +00:00
marcobn 493c4438eb small bug fix in matdyn.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10137 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-10 00:01:48 +00:00
marcobn af2b229a87 added description of variable na_ifc in the case of finite displacements calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10135 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-09 19:06:55 +00:00
agapito bdfa91186a Generate the interactomic force constants file by finite displacements. Additional files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10134 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-09 18:29:36 +00:00
agapito 4752e8cfe3 To generate the interactomic force constants file by finite displacements. Additional files to my uncommented commit of 2013-Apr-08 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10133 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-09 18:23:33 +00:00
paulatto 2a1be24082 In teh case where then umber of crystal symmetry is > 1, but the small group of q has no symmetry, the code was regenerating the patterns instead of reading them from file. 
This is wrong and could cause Input/Output errors or even wrong result (in some very rare case, however)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10127 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-09 11:51:48 +00:00
agapito deebdeea0e git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10125 c92efa57-630b-4861-b058-cf58834340f0 2013-04-09 00:19:15 +00:00
agapito 1dd9c8c390 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10124 c92efa57-630b-4861-b058-cf58834340f0 2013-04-09 00:13:39 +00:00
marcobn b5c37940f2 Modified to calculate the non analitic contributions to the interatomic force constants in the case of a finite displacement calculation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10122 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-08 15:24:29 +00:00
marcobn 2750a0c754 Updated Makefile for phonon transport codes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10121 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-08 15:22:43 +00:00
marcobn fc028c6349 Program to compute ballistic phonon transport from finite displacements. MBN 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10120 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-08 15:22:07 +00:00
marcobn 9e999c4bf5 Program to compute ballistic phonon transport from DFPT. MBN 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10119 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-08 15:21:35 +00:00
giannozz 5bdf7d88f9 Did I forget something in my previous commit ... ? 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10114 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-07 16:58:51 +00:00
giannozz 5536e6abea New restart mechanism. When a user request to stop (via the EXIT file or via 
the max_seconds variable or via signals if somebody implements them) is
detected, a restart file is written and the execution stopped. The presence
of a user request is checked in just a few places: after each k-point is
completed (in c_bands) and after each scf step is completed (in electrons). 
Each routine writes and later checks its own small file containing the few 
data needed to restart. Advantage: doesn't require to write tons of data.
Incomplete, may or may not work, many cases unimplemented, etc. etc.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10112 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-07 16:29:01 +00:00
giannozz 0eaa56a3da Call to "electrons" replaced by a call to "non_scf". May break restart during 
non-scf calculations in phnonm, but this will be fixed in the near future. 
I want to remove "non_scf" from "electrons": the latter is way too complex.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10104 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-05 13:12:14 +00:00
dalcorso 69c0f12444 Other changes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10086 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-28 09:54:42 +00:00
dalcorso 05b6b67bd6 Other changes to the phonon developer manual. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10085 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-28 09:13:31 +00:00
dalcorso 5e68a8d7ff Small corrections and additions. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10084 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-27 09:13:37 +00:00
dalcorso 14f55bc632 Avoid to have two routines with the same name. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10083 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-27 09:11:28 +00:00
dalcorso 3cd958d901 Additions to the phonon developer manual. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10082 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-27 08:15:10 +00:00
dalcorso 1ecf860e69 smallg_q moved in set_small_group_of_q and other small changes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10081 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-27 08:12:35 +00:00
dalcorso 774ac4123d GRID_recover_examples inserted in the example list. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10078 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-22 16:12:36 +00:00
dalcorso 4276768ea0 Example 14 inserted in the example list. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10077 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-22 16:07:45 +00:00
giannozz f974b86e35 Ooops ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10076 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-21 16:02:08 +00:00
giannozz 295df79db7 Just noticed that the name "run_pwscf" exists twice, once in PW/src and 
once in PHonon/PH. Since the name seems to be more appropriate for the former 
routine than for the latter, I am renaming the latter to "run_nscf" (which is
what it actually does)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10074 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-21 15:36:43 +00:00
dalcorso fc61f5ddeb el_ph_sigma and el_ph_nsigma used also with electron_phonon='interpolated'. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10073 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-20 17:58:13 +00:00
dalcorso e3278eccc9 Small change in el-ph example input. Not yet effective. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10072 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-20 17:34:50 +00:00
dalcorso b51de8388a The matdyn0 file is needed only in ldisp calculations. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10071 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-20 16:35:16 +00:00
dalcorso e282819c90 Added a comment. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10070 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-20 10:46:00 +00:00
dalcorso 9ade81c005 A missing check for recently introduced variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10069 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-20 10:41:11 +00:00
dalcorso 1e2fbbd1dd Removed an obsolete comment no more valid in the new version. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10068 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-20 10:32:31 +00:00
dalcorso 91aa5fe10f Bug fix: in some machines the flag only_wfc was not working. (Courtesy of 
Karttunen Antti)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10066 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-19 16:14:20 +00:00
paulatto 0db771c5c1 All c/fortran interfaces replace with iso_c_binding. 
f_mkdir replaced with a more explicit f_mkdir_safe, f_mkdir is now a direct wrapper of the POSIX function.

f_mkdir_safe now checks if a directory exists and is writable before creating it, it will only return error if at the end the directory is not writable
Possible causes: file exists but is not a directory; exists and is a directory, but not owned by the user; broken filesystem; perverted umask

check_tempdir does not change directly, but it benefits from the changes in f_mkdir_safe

parallel_mkdir replaced with check_tempdir where it was necessary



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10052 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-11 10:40:05 +00:00
paulatto 5f4d4e7dfe xlf syntax is actually the good one 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10050 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-11 10:29:33 +00:00
dalcorso 5b90565546 Same problem as with NEW. parallel_mkdir does not exist any more. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10049 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-11 10:29:20 +00:00
dalcorso 38a613be27 Added the possibility to calculate only the bands in a ph.x calculation. 
Now the band calculation uses the wf_collect flag as the pw.x 
calculation, so it is possible to run pw.x and the band calculation
with a number of processors different from the ph.x calculation.
Modified the corresponding grid example. (thanks to Karttunen Antti for
requesting this option).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10044 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-08 18:00:34 +00:00
paulatto eb86853289 Phonon was creating the $outdir/_ph#image directory only on the first CPU, causing a crash when the outdir is not on a parallel filesystem and we are running on more than one node. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10041 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-06 15:41:18 +00:00
dalcorso 9817ad6dd8 General cleanup. Mainly removed unused variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10036 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-04 10:55:06 +00:00
dalcorso c96826c585 Small corrections. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10035 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-04 08:56:13 +00:00
dalcorso 4f6a607f1a Reference files of the grid example updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10023 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-27 09:57:26 +00:00
dalcorso 1f1fced1fa Correction to the GRID_example script. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10022 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-27 09:49:43 +00:00
dalcorso effc53c949 Added the output of the GRID example. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10021 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 16:54:51 +00:00
dalcorso 25d02c4822 Documentation of the input variable. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10020 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 16:53:29 +00:00
dalcorso fbeaab2c27 Introduced an input variable on ph.x to limit the search of recover files 
to the input request. Improved the GRID example.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10019 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 16:36:55 +00:00