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Author SHA1 Message Date
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
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
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 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
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
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
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
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 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 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
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 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
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 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 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 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 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 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
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 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 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 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 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
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 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
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 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
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
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
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
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 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 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 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 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
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
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
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
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
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 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 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 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
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 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 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
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 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 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 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
dalcorso 0cfdc94539 Bug fix: unitialized variable (Thanks to K. Antti for reporting a strange behaviour of this routine). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10017 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 14:18:01 +00:00
giannozz 2f1d6fe097 Numeric constant given a name (ry_to_ghz) and moved to constants.f90; 
make.depend updated; misc. minor things


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10015 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 10:03:47 +00:00
dalcorso 3188066843 Another small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10014 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 09:53:37 +00:00
dalcorso 0f421c4707 Another small addition to previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10013 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 09:24:36 +00:00
dalcorso b44ae13cea Small change to a previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10012 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 09:09:46 +00:00
dalcorso e8059f151e If start_irr and last_irr are outside the range of doable irreducible 
representations the phonon code stops without checking what is already on disk.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10010 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-25 17:04:26 +00:00
dalcorso 5689b92a5f Introduced a new input variable, only_init, in ph.x. If .true. the ph.x 
calculates only the bands and the initialization quantities. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10009 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-25 16:54:56 +00:00
dalcorso 1fd494555c Added the possibility to read the dynamical matrix in xml form when 
elph is .true. and trans=.false..


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10002 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-22 15:49:33 +00:00
dalcorso 2e84cb900e A problem with the dynamical matrix in xml form used together with vc-relax 
(Courtesy of G. Pizzi) and a small cleanup of misleading error messages.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10001 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-22 15:03:17 +00:00
dalcorso 700186b84d Routine for k paths generation used also in matdyn. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9999 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-20 17:59:27 +00:00
calandra 481db59d7f readmat_findq reads the dynamical matrix associated with a 
given q' in the star of q . This is needed to get the 
correct eigenvector when calculating the electron-phonon
matrix element at q'.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9998 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-20 17:36:12 +00:00
dalcorso 5e03acf298 Yesterday bug fix was uncorrect. There was no bug. Reverted to the original 
version.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9996 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-20 17:08:28 +00:00
dalcorso a719bb85ad Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9995 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-19 17:15:55 +00:00
dalcorso 9b732c9a24 Bug fix: phonons of metals at the gamma point might be unprecise when 
ecutrho > 4 ecutwfc and the Fermi energy changes (systems with several atoms
in the unit cell).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9993 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-19 16:21:43 +00:00
dalcorso 1c5ee82018 Added the possibility to give a list of q points in phonon input. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9990 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-19 10:35:12 +00:00
dalcorso 15be3c9668 A bug corrected a few time ago was reintroduced by mistake in a recent commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9983 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-17 17:19:58 +00:00
giannozz b052d33a22 Misleading printouts "omega(N)=" replaced by "freq (N)=": what is (or should 
be) actually printed is the frequency \nu, not \omega=2\pi\vu 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9977 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-15 12:22:55 +00:00
giannozz 3f5dd86c03 Another case of real-space computation aligned to the rest 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9976 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-14 14:59:53 +00:00
giannozz c909e917fc Oops ... phonon wasn't working any longer 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9966 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-12 17:29:19 +00:00
dalcorso 229b429094 Small change in filename. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9955 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-07 17:42:29 +00:00
dalcorso fab5771626 Uncommented a useful check. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9950 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-07 14:15:43 +00:00
dalcorso 6bf62270f5 Bug fix: a too restrictive check. (Courtesy of E. Kucukbenli) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9949 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-07 08:27:07 +00:00
dalcorso 1efff537d9 With electron_phonon='simple' or 'interpolated', trans is no more modified 
by phq_readin.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9946 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-06 10:51:23 +00:00
dalcorso 98d2ec4a66 Cleanup of unused variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9945 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-06 10:35:37 +00:00
dalcorso 985568890f Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9943 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-06 09:26:23 +00:00
dalcorso d226acde3e Problem fix: electron_phonon with trans=.false. was not working in the 
paw case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9937 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-05 14:57:22 +00:00
calandra 49877509db cleaning of routine elphsum_simple, useless output to 
file 819+mu eliminated.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9935 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-05 08:25:33 +00:00
dalcorso b7a055fbb7 Added el-ph matrix elements with task groups. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9928 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-04 13:49:28 +00:00
dalcorso ed539db2e8 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9927 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-04 13:06:10 +00:00
dalcorso 74103cc59f Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9926 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-04 10:10:35 +00:00
dalcorso 3c9d6ee9da Small bug fix: errore is now called by all processors. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9925 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-04 10:06:21 +00:00
dalcorso 4a6b07f9b2 Unit 6 substituted with stdout. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9924 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-04 10:00:19 +00:00
dalcorso 4950b65a3d Small correction. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9923 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-04 09:47:59 +00:00
dalcorso f699288a07 A problem in a recent commit. elph was no more working with trans=.false.. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9918 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-01 16:46:08 +00:00
sbinnie 32f1e16c45 Merged espresso-BANDS into trunk. All the changes are the introduction of EXX into turboTDDFT. Some files in trunk seemed to have gained erroneous (and blank) svn:merginfo tags. These have been removed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9910 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-31 16:03:51 +00:00
giannozz 8eeeff4575 Useless calls to routine setting "ionode" and "ionode_is" removed (it is 
already done during initialization)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9892 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-29 15:21:53 +00:00
dalcorso ad1f9754b0 A problem in previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9861 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-25 10:02:16 +00:00
giannozz ff32097ff2 Misc compilation errors: find_free_unit is no longer in module io_files 
(I have nothing against putting it in the module but it has to be done
everywhere and in a consistent way) and other obscure errors due to a
variable not found in CONTAIN'ed routines


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9859 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-24 20:26:51 +00:00
dalcorso 449a7a6b05 A general cleanup of the files .xml written by ph.x. A first tentative to 
recover the el-ph calculation.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9858 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-24 17:59:05 +00:00
dalcorso 134713a8a4 Cleanup: some code moved into separate routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9848 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-23 17:29:57 +00:00
dalcorso bd5846d232 Misleading error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9847 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-23 17:22:05 +00:00
dalcorso 8f8e678461 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9845 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-23 16:57:38 +00:00
calandra dc4f384ff9 Correction of a small bug. 
M.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9839 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-22 21:36:30 +00:00
dalcorso f1d1ba2c92 Added a few variables to control the phonon calculation flow. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9836 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-22 14:45:36 +00:00
dalcorso c60bf804b5 Clean up. Parameter nqmax removed and small cleanup of the writing in parallel. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9831 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-21 16:59:48 +00:00
dalcorso 1b528c9a20 Minor simplification of the phonon logic. 
done_irr, comp_irr, done_iq, done_rep_iq, comp_iq, comp_irr_iq, transformed in
logical variables.

NB: This commit breaks compatibility with previous phonon versions.
If you use these variables in your application the code will not compile
any more. To correct:

IF (variable == 1) ... ->  IF (variable) ...
IF (variable == 0) ... ->  IF (.NOT.variable) ...



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9822 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-20 17:50:19 +00:00
dalcorso 1225df21cf Cleanup of unnecessary ifdef __MPI commands. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9820 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-20 15:01:54 +00:00
dalcorso 60a1308311 Cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9818 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 18:17:03 +00:00
dalcorso 9513510809 Cleanup. Repeated software moved to separate routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9817 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 17:20:23 +00:00
spigafi 545f2fa036 PH compiles also in serial (I saw a GOTO... I am so scared). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9816 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 17:13:45 +00:00
dalcorso f11bf4f7cf Missing change in previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9813 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 15:49:01 +00:00
dalcorso 44790e44b0 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9811 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 15:32:37 +00:00
dalcorso 12ec486aa7 Now ph.x should work with the flag -nband, although no real parallelization 
is made so far.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9808 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 10:45:19 +00:00
dalcorso d3c4880407 me_pool -> me_bgrp and small cleanup of the symmetrization routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9807 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 09:53:27 +00:00
dalcorso fe7831ec4b Task groups are now used in some parts of the phonon code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9806 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 07:50:55 +00:00
dalcorso b50b8f67bd intra_pool_comm -> intra_bgrp_comm in all phonon routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9801 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-18 16:06:49 +00:00
giannozz f154ffc2fc Cleanup of image-related variables tha should no longer be in PW or CP; 
make.depend updated, added clarification on how to run examples with images


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9782 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-16 12:53:40 +00:00
paulatto f3508d9ca0 1. Use new ruotaijk subroutine instead of rotating r by hand 
2. Cleanup of debug lines
3. Commented for some obscure parts



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9760 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-08 10:19:55 +00:00
dalcorso 1e5435d0bc Another small change to ph.x output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9759 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-07 17:27:09 +00:00
dalcorso 959da04c1d Correction to previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9757 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-07 15:49:25 +00:00
dalcorso 9504451b45 Cleanup: duplicate routine localdos removed. The original routine is still 
available in obsolete.f90, but is no more used by ph.x.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9756 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-07 15:32:31 +00:00
dalcorso dcc4bd35d2 Cleanup. time_reversal variable is read by read_file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9755 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-07 15:05:33 +00:00
dalcorso 07614ab63b Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9754 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-07 14:48:48 +00:00
dalcorso 092fd74830 Bug fix: problem with clocks. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9753 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-07 14:17:02 +00:00
dalcorso ead5574820 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9752 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-07 14:01:51 +00:00
dalcorso 70c4137893 Harmless bug fix: in some dispersion calculations the symmetry analysis 
of the modes was disabled for more q than necessary. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9751 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-07 13:30:36 +00:00
dalcorso 5f02d6776b Bug fix: recover with convt=.true. was not working with PAW. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9748 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-07 10:00:56 +00:00
dalcorso aa977003cc Small corrections to the scripts. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9746 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-07 09:39:08 +00:00
dalcorso c4c81ed26b Added a check: electron-phonon + recover not allowed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9739 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-29 06:41:12 +00:00
dalcorso 7191dac2bd Bug fix: declaration error (probably harmless). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9737 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-27 12:55:00 +00:00
giannozz a41ac990cf Misc minor corrections + compilation problem introduced in recent commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9733 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-21 17:04:55 +00:00
giannozz f6dc086f08 Better check on band groups 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9732 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-21 12:10:50 +00:00
paulatto f29ecc9b95 Write_eigenvectors would modify the content of variable "z": if you ask matdyn to print both eigenvectors and modes, eigenvectors would actually be printed in both files. 
(courtesy of Paolo Zoccante)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9731 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-21 10:56:14 +00:00
paulatto 76dbb71e6a Small changes to have it compile with sun compiler 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9729 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-20 17:29:35 +00:00
wparker 3805a9800e Added lplasma option to calculate mode effective plasma frequencies and changed .lt., .gt. to < , > 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9728 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-20 15:47:04 +00:00
giannozz 5a1248895b M 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9726 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-19 21:37:57 +00:00
wparker 7ec2f18e31 Added input flag 'lperm' and subroutine 'polar_permittivity' to calculate 
Gamma-point phonon contributions to the dielectric permittivity tensor


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9725 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-19 20:32:32 +00:00
dalcorso 25d99b5d54 The recent change of the Sq=-q+G symmetry does not seem to work in all cases. 
Temporarily reverted to the old instruction. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9724 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-19 10:40:04 +00:00
giannozz 45076700ed make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9717 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-14 16:47:00 +00:00
dalcorso e0b0781010 Cleanup of unused variables. Avoid the use of an unitialized variable. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9716 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-14 16:34:17 +00:00
dalcorso 207d84a105 Minor changes. Cleanup of unused variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9712 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-14 15:29:25 +00:00
dalcorso 14db01cb6a Cleanup of unused variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9707 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-13 15:56:00 +00:00
giannozz 475c103ef7 More formats E converted to ES 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9693 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-07 16:48:09 +00:00
dalcorso b06778b53f Small change to the output format. (Courtesy of D. Strubbe) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9686 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-06 08:31:06 +00:00
dalcorso 7ae23221a8 Problems with zstar eu + US-PP + spin-orbit (still experimental). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9671 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-26 14:02:36 +00:00
dalcorso e418ef9f47 Bug fix: effective charges eu + US PP + spin-orbit nonmagnetic were not 
working in parallel.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9670 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-26 10:41:59 +00:00
giannozz 883ec9c5d3 Misc documentation and make.depend updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9667 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-23 20:06:09 +00:00
dalcorso 8c733c5759 Bug fix: effective charges eu + PAW were not accurate with pools. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9664 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-23 16:09:31 +00:00
giannozz 55f5317e53 Removed fixed dimensions "nax". Note that this changes the way routine 
"find_equiv_sites" and "writemodes" are called.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9663 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-23 11:02:28 +00:00
dalcorso 956074fe34 Bug fix: a file opened only by ionode is closed by all processors. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9657 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-22 15:19:21 +00:00
dalcorso 1a26a166d1 The ph.x now checks that the files are really opened before closing 
them (as pw.x already does).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9637 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-21 14:17:55 +00:00
dalcorso 1aae46b7d5 Phonon closure more consistent with the other programs. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9635 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-21 13:25:54 +00:00
paulatto 433c8df101 Short explanation: minus_q symmetry fixed, for many years it was not really used. 
Long explanation (read it if you with to know how symmetry works in phonon): 
The minus_q switch was supposed to reduce by half the number of k points required in a phonon calculation by using time reversal symmetry.
I.e. in a pw.x calculation if we have time-reversal symmetry, we can use k .seq. -k (k is symmetry-equivalent to -k) to limit the BZ integrals to half of the k-points.

In the phonon code, some integrals are done on the k+q grid, where k+q .not. seq. -k+q, hence we would have to use the full grid.
However, when there is a symmetry operation S such as
  Sq = -q+G   [1]
we can again use only half the k-point as long as we then symmetrize w.r.t. S + time reversal, i.e. rotate the dynamical matrix D with S and take the complex-conjugate. This operation is actually done at the beginning of symdynph_gq.f90
if minusq_q is true.

The problem is that S was only searched inside the small-group of q (SGq), which is wrong, for this reason: 
if S is in the SGq than Sq = q+G, combine this with eq. q and you'll get
  q+G = -q+G' [2]
i.e. q and -q are equivalent WITHOUT THE NEED OF ANY SYMMETRY. In this case S, the "minus_q" special symmetry, is just the indentity!! And the "minusq_q" special symmetrization is exactly the same as imposing hermiticity, which is done immediately before in symdynph_gq.f90. 

On the other hand we want Sq to be NOT equivalent to q, i.e.
  Sq =/= q+G  (for any G) [3]
this case gives use on more symmetry to exploit.

Line 164 of sgam_ph was:
     if (sym(irot) .and. .not.minus_q) then
in principle changing it to 
     if (.not.sym(irot) .and. .not.minus_q) then
is sufficient, but I decided to do as the old comment said:
        ! l'istruzione "originale" in kreductor era la seguente...
        !         if (.not. minus_q) then
which is also correct. If S happens to be in the SGq (in this case the S=Identity will be picked) hermiticity will be applied twice. This does not hurt and keeps the minus_q switch consistent, i.e. minusq_q = .true. will mean that there is a symmetry linking q to -q+G, this symmetry could also be the identity, which happens ate the zone border.

Notes: 
1. if a crystal has inversion symmetry then minus_q must be true for EVERY q point. 
2. if a crystal does NOT have inversion symmetry minus_q can still be true for some specific point, at least Gamma, I'm not sure if S can be anything else than identity in this case.
3. the change to set_irr_sym.f90 is just fix for a bug introduced by having sgam_ph working properly.
4. I tested this fix on the full phonon dispersion of a couple of high-symmetry lattices, without finding any problem, but some other code using the Phonon symmetry routines may do wrong assumptions about what minus_q actually is.

thank you for reading, LP



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9630 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-20 13:32:05 +00:00
dalcorso ae71291b80 A (rarely used) case in which files were not explicitely closed by ph.x before 
exiting. Some machines might leave partially written files on disk.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9627 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-16 17:29:33 +00:00
calandra 9570d6a8ef The call to rotate_dvscf_star is added in phonon. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9623 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-12 21:35:06 +00:00