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Author SHA1 Message Date
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
giannozz 652f460dfa There is no reason to have command-line options so looooong. I have introduced 
a few shorthands (-i, -ni, -nk, -nb, -nt, -nd) with obvious meaning and updated
the documentation. The old syntax will still work. Cleanup of routines catching
command-line options. More serious cleanup of the entire stuff is anyway needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9819 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-19 21:52:32 +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 8c668a5c4b Script modified to produce postscript files of the dispersions and of phdos. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9747 c92efa57-630b-4861-b058-cf58834340f0
 2013-01-07 09:53:48 +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 40580cd172 Script correction again. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9741 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-29 15:18:58 +00:00
dalcorso dfdcfa38b8 Script error. Some bash shells complain. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9740 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-29 06:51:22 +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 fb0fb1a6aa Minor documentation update (previous commit as well!) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9727 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-19 21:38:33 +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
giannozz ebe6518250 More updated phonon examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9691 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-07 15:56:00 +00:00
giannozz 0404c4dab6 A few more updated examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9690 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-07 15:31:23 +00:00
giannozz c8532b90aa First batch of updates to phoon examples 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9689 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-07 14:23:00 +00:00
dalcorso c3edf288ba Obsolete reference output removed. (Courtesy of D. Strubbe) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9687 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-06 08:48:07 +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 6e9e3a6fff Inserted a check to stop the d3 program if pw.x and ph.x were run with the 
nband flag. Task groups disabled.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9665 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-23 16:41:37 +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
marsamos 232476edef release 5.0.2 re-written in Phonon 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9634 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-21 12:52:25 +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
calandra 559bdc4705 In the case trans=.false. and dvscf_star%open=.true. or in the 
case trans=.false. and drho_star%open=.true. the program was not
working as the rotation of dvscf (or of drho) was carried out
inside dynmatrix.f90 that wass called only for trans=.true. .
The new routine rotate_dvscf_star.f90 extracts the lines
for the rotation of dvscf (drho) so that it can be called even
in the case of trans=.false.




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9622 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-12 21:34:34 +00:00
dalcorso bcf60a5c97 Misplaced variable in previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9618 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-11 18:31:31 +00:00
dalcorso 1b4e33ab1d Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9615 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-10 14:54:27 +00:00
dalcorso d867300bdf Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9614 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-10 14:16:33 +00:00
dalcorso 6bd5617646 Inserted a check in cgph.x to stop the calculation if the nband option is 
used and to disable task groups if pw.x used them.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9613 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-10 14:12:35 +00:00
dalcorso 5798c1780f Bug fix: grid splitting of irrep + single q point + wf_collect=.true. was 
not working (thanks to Silvia Bahmann for reporting the bug).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9611 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-09 15:57:03 +00:00
dalcorso ad962ba816 Bug fix: images with a single q point were not collecting properly the files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9609 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-09 15:28:54 +00:00
dalcorso 22df49e1db Small bug fix: missing bcast. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9562 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-23 08:09:44 +00:00
spigafi a1851a909f Innocent change that helps compiling GPU-accelerated version of Phonon. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9533 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-14 17:41:03 +00:00
dalcorso b675d245a8 Small cleanup: misleading error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9532 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-12 16:53:21 +00:00
giannozz 53bb2fb7d5 q=G recognized as q=0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9510 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-10 16:04:26 +00:00
dalcorso 0d277e1674 Temporary bug fix: In ph.x the combination epsil=.true. and trans=.false. 
was not working any more (bug reported by P. Umari).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9502 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-10 08:49:44 +00:00
giannozz 0eb7f81280 mp_startup is a wrapper that calls mp_startup_new; mp_global_start removed. 
To be verified, in particular phonon with images.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9495 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-08 16:31:09 +00:00
giannozz 70db657ff0 Routine made ready for changes needed to use CG diagonalization instead of 
Davidson


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9488 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-07 19:58:40 +00:00
degironc 71390a0de8 symmetry workaroud for "Not a group" error that can result 
when the symmetry checks are bordeline.
Repeat the symmetry tests with a reduced threshold thus identifying 
a suitable subgroup instead of disabling symmetry completely.

Contributed by Emine, modified by SdG as agreed with Paolo and Layla 
so as to explictely pass the acceptance threshold as argument to eqvect.f90.

all other known istances of eqvect in the distibution modified 
passing accep=1.e-5_dp as argument thus reproducing  previous behaviour.
 
stefano



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9483 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-06 15:03:54 +00:00
giannozz 7e93e9fa7e Added more caveats for electron-phonon calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9479 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-04 16:59:01 +00:00
giannozz 1d3fe77f00 q2r.x wasn't compiling: main was missing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9477 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-03 21:00:29 +00:00
giannozz c5a3478b06 Frequency-dependent polarizabilities need epsil - documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9469 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-02 06:37:07 +00:00
spigafi 7d49c479db Another small change.. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9461 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-29 17:14:30 +00:00
spigafi ee19b2e211 More flexible makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9460 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-29 15:34:56 +00:00
dalcorso 2601f77f70 Very rare bug: We found one case in which the atomic positions written in 
the dynamical matrix file and by q2r.x had too few digits and confused wsweight.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9418 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-11 14:02:05 +00:00
giannozz b9ac25f445 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9408 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-31 17:26:45 +00:00
calandra bce286b4ed electron_phonon='simple' and ldisp=.true. was not 
working, now it works.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9403 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-30 15:03:25 +00:00
calandra a832bb3107 The default of dvscf_star%basis must be modes otherwise 
electron_phonon='simple' will not work.

M.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9402 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-30 14:38:13 +00:00
marsamos ffb590b5a8 version changed in doc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9394 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-29 12:38:30 +00:00
giannozz 425224977b One more minor change to documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9386 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-28 12:52:39 +00:00
giannozz 8f1f5a3cdf Documentation on outdir updatet 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9384 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-28 09:20:06 +00:00
dalcorso ab24ea2fcf The phonon code stops if the option -nband has been used in pw.x. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9363 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-23 12:17:05 +00:00
dalcorso 408d910acf Information on the newer parallelization levels saved on file by pw.x. ph.x 
now stops if ntask_groups > 1. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9362 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-23 08:35:26 +00:00
paulatto 1ae53585d6 Problem with dfile_name only doing i/o in ionode solved. 
io_pattern is now only called by ionode, when reading the variables it reads are manually broadcast.

The removal of io_pattern from set_d3irr should be harmless as modenum is always set to zero in the d3 code.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9355 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-21 14:30:44 +00:00
paulatto bf1d4e35e9 Broadcast of unallocated variable can cause random lock-ups 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9354 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-21 13:44:10 +00:00
dalcorso 3a98971c71 Further cleaning of the make clean command. Now also the pseudopotentials are 
cleaned.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9344 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-20 14:16:00 +00:00
dalcorso 94c66a53e2 The cleaning system of the atomic code was no more compatible with the 
new directory structure. Small changes to the clean examples scripts.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9340 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-19 16:18:50 +00:00
dalcorso bbc5370da6 Bug fix: The phonon code in particular cases might have symmetrization 
problems. (Courtesy of 	Iurii Timrov). Seems to solve bug # 77.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9322 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-17 15:30:01 +00:00
dalcorso e958b731f7 Change necessary due to recent reorganization. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9317 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-16 09:08:23 +00:00
dalcorso b5ef19c0f6 Now set_irr_sym is used also for single mode calculation, but only the rotation 
matrix for the representation equal to modenum is calculated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9316 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-16 08:54:02 +00:00
dalcorso 1900b7a699 Small changes. Do not search symmetry with a single mode calculation, and print 
A symmetry for C1 group.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9315 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-16 08:48:27 +00:00
dalcorso 9a3e9def7d A problem in yesterday commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9300 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-14 16:39:40 +00:00
dalcorso 7ec43d0600 The information on the images is now on the user guide. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9298 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-14 13:15:23 +00:00
dalcorso 959aada02f A more consistent way to clean phonon examples. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9292 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-13 16:13:40 +00:00
dalcorso 446c671d05 Routine set_irr_mode.f90 is no more used. Removed. A copy is in obsolete.f90. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9290 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-13 15:33:50 +00:00
dalcorso 8b69e123de The routine that checks the symmetry of the modes has been partially 
revised. Now it stops the ph.x run when it does not recognize the symmetry 
of a modes of the random matrix. You can force continuation by setting 
search_sym=.false..


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9289 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-13 15:28:12 +00:00
dalcorso 31845f94b9 Small cleanup of unused variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9287 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-13 15:13:10 +00:00
dalcorso ee6a178c75 Cleanup of the symmetry initialization of the phonon code. 
Two main changes: The array irgq is removed.
                  The small group of q is calculated only in one routine.

The removal of the irgq array changed the list of input parameters of several
routines that may be called by external applications linked
with the phonon. I have tried not to break the compatibility
with these codes adding a suffix _new to the routines that required
a change of input parameters. The old routines are still there and
can be linked as before, but have been moved to a single file.
The old routines are:

smallgq -> becomes a routine called set_giq that sets only gi, gimq and
finds irotmq if minus_q is .true. It does not recalculate the small group
of q.

set_irr
set_irr_nosym
set irr_mode

are substituted by the two routines:

set_irr_new
set_irr_nosym_new

set_irr_mode is no more necessary. The input variables of the new routines
have been reduced. These routines set u, nirr, npert and these
are the only variables that are passed. All the others are passed by
USE association. Moreover these routines do not recalculate any more the
small group of q.

set_irr_sym -> set_irr_sym_new  (reduced the number of input parameters)

                               This routine sets t, tmq.                           

sgama_ph -> sgama_ph_new (the array sym is no more needed as input variable)

symdyn_munu -> symdyn_munu_new (the array irgq is no more in input variables)
symdynph_gq -> symdynph_gq_new (the array irgq is no more in input variables)
random_matrix -> random_matrix_new (the array irgq is no more in input variables)

dynmat0 -> dynmat0_new (call the new symdyn_munu_new)

dynmatrix -> dynmatrix_new (call the new symdyn_munu_new)

PAW_dusymmetrize (the array irgq has been removed from the list of input
variables, but the name of this routine has not been changed)

The old routines are in the file PHonon/PH/obsolete.f90. This file will
disapper in the future and the new routines will substitute the old ones,
so if you use these routines, you may update the argument list to the new
ones or copy the routines that you need in the directory of your
application (not advised) and change their names. Moreover soon the
array irgq will disappear from phcom.
Due to the changes in the organization of the symmetry routines in pw.x
now irgq(1)=1, irgq(2)=2, irgq(3)=3, ... and it is no more necessary to
use it. It can be safely removed from the routines that use it.
If you think that you need it, please create a copy in your common
variables. The array was set by smallgq.




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9273 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 16:56:57 +00:00
dalcorso 99c5602ef4 The writing of the modes is done by a separate routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9271 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 16:06:19 +00:00
dalcorso 9f7757fcb7 A few related instruction that build the small group of q collected in a 
separate routine.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9270 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 16:01:23 +00:00
dalcorso 77af502a28 Clean up: array irgq removed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9269 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 15:49:31 +00:00
dalcorso 8582a1be2d Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9268 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 14:52:42 +00:00
dalcorso 8e0ce57a84 D3 was not working in parallel. Temporary fix. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9266 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 13:49:03 +00:00
dalcorso 71a4d99f03 Bug fix: A problem with phonon recover when the code stops at self-consistency. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9262 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 09:58:15 +00:00
dalcorso 7b49b32251 Small change in ph.x output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9259 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-06 14:54:11 +00:00
dalcorso 419293460c Added a small script to run all phonon examples. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9258 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-06 14:42:33 +00:00
dalcorso 5e78329f5e Added a small script to clean all phonon examples. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9255 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-06 07:43:52 +00:00
dalcorso ca138ce1bc Small corrections to the phonon user guide and additional info for 
image parallelization.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9254 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-05 12:54:42 +00:00
dalcorso f6559d9365 Added an example to illustrate the use of images in ph.x. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9253 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-05 12:39:44 +00:00
dalcorso ee3efbf909 Bug fix: ph.x with images was not working any more. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9252 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-05 09:39:33 +00:00
dalcorso 6f473f0b5c Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9250 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-03 08:13:16 +00:00
dalcorso 45ffa4482d Added an example to show the use of symmetry for computing only a 
part of the dynamical matrix in ph.x.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9249 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-02 12:48:33 +00:00
dalcorso af1ea44662 Problem fix: modenum /= 0 was not working any more with some point groups. 
Added an example of recover of ph.x with modenum /= 0.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9248 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-31 15:42:56 +00:00
dalcorso a6d9dcea0f make_depend updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9247 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-29 19:10:11 +00:00
dalcorso 425620bb80 Gamma/make.depend updated to recent changes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9244 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-29 07:21:56 +00:00
dalcorso 54079a4e61 Irreproducible -> irreducible in comments. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9242 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-28 15:57:56 +00:00
ccavazzoni d32152976f - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9234 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:43:44 +00:00
giannozz 7cfc6e68fc make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9211 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 13:54:45 +00:00
giannozz dad8e861d4 Missing comma in format again 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9209 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 13:24:36 +00:00
calandra c90ad20ae3 Parallelization (nproc > 1, npool = 1) of the elph_mat 
case for calculation of the electron-phonon coupling
using wannier functions.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9200 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-19 16:10:35 +00:00
calandra 41740907a1 New variables necessary to read wavefunction in real 
space in the elph_mat case.




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9199 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-19 13:36:10 +00:00
calandra c5a8fa1e43 Added new routine read_wfc_rspace_and_fwfft.o in makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9197 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-19 11:49:44 +00:00
calandra 22b63a499e Added routine reading wavefunction in real space 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9196 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-19 11:46:46 +00:00
calandra 0838c9d21e Added a comment to explain what exactly writes the matdyn 
program with the options fleig and flvec.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9193 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-18 16:46:32 +00:00
calandra 370e7a498d Some more comments added. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9192 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-18 16:42:54 +00:00
calandra 23a03a704d elph_mat was not broadcasted 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9191 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-18 16:29:56 +00:00
calandra 692f25e497 Forgot to broadcast wan_index_dyn, 
MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9190 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-18 16:16:19 +00:00
calandra c859c81921 In the case of elph_mat=.true. writes the q in a file 
not named dynq0 (to avoit distruction of dynq0).

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9189 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-18 15:27:22 +00:00
calandra e4d7fa85a4 A mp_bcast was missing for the parallel case. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9182 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-11 12:29:49 +00:00
calandra 5de15b4536 Matdyn was writing all the modes for all the 
q-points in standard output
even in the case of a dos calculation and even if
it is not asked. This was producing large files.
I have modified the code in such a way that
eigenvectors, dynamical matrices and modes
are written only when asked. 

MCB 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9181 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-11 09:40:05 +00:00
giannozz 3afeb119b5 All routines writing phonon modes moved from "rigid.f90" to 
"write_eigenectors.f90". Cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9179 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-11 09:03:56 +00:00
dalcorso 66ac34c4e6 El-ph grid example updated to download the PP from the web. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9171 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-10 09:12:55 +00:00
calandra 2d28c4a5a1 In my previous update I uploaded the wrong Makefile. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9168 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-09 19:46:50 +00:00
calandra bb07e0cd84 Added write_eigenvectors.f90 to the Makefile (matdyn.x). 
MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9166 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-09 15:37:40 +00:00
calandra d20c266df5 Added the possibility to write the eigenvectors of the 
dynamical matrix.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9165 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-09 15:37:05 +00:00
calandra 2596b5c8d3 This routine writes out the phonon eigenvectors 
(eigenvectors of the dynamical matrix).
Dyndiag gives the phonon displacements 
(eigenvectors divided by the masses).
This routine remultiply by the masses
and write out eigenvectors.

To be used in matdyn.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9164 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-09 15:36:37 +00:00
giannozz 17edd139e6 Updated make.depend 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9135 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-28 18:15:43 +00:00
paulatto 5ecf818d76 d3 code was not compiling any more after amu_ry 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9122 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-22 10:16:19 +00:00
giannozz 026a5471e9 Incorrect change in last commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9118 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-20 09:23:20 +00:00
giannozz 801db10bfb Cleanup of replicated constants: amconv => amu_ry 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9117 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-20 09:17:35 +00:00
giannozz d0e492f6f5 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9111 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 20:47:45 +00:00
dalcorso 44a92d4795 Bug fix: missing allocation. The non self consistent el-ph routine was not 
working with US PPs, since espresso-4.2.0. (Thanks to Alaska Subedi 
for reporting the problem).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9109 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 17:10:34 +00:00
calandra ec6f7ac2a2 Other bug corrected in the symmetry print out. 
The symmetry of the small group of q where not properly
obtained. This is due to the porting from the old
QE version 3.2 where the routines star_q , smallgq
etc. etc. where slightly different.

MCB


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


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9104 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 09:08:55 +00:00
giannozz 74a2bc23f6 More pedantic specification of input variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9094 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-17 07:16:09 +00:00
calandra 9dd270d29e Added input variable fldyn to print out interpolated 
dynamical matrices if needed. If not present in input
it does not write out, otherwise it writes on file
'matdyn.dyn'.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9093 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-17 06:05:29 +00:00
giannozz c2820e682d Missing conversion factor in masses read from file by matdyn.x 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9092 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-16 20:01:29 +00:00
dalcorso 72508616bd The recently introduced reordering of the frequencies based on 
eigenvectors collides with the symmetry analisis. A new input variable 
allows its use. Disabled by default.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9089 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-16 06:11:57 +00:00
dalcorso 072769a3b0 Improved output of matdyn.x. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9085 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-15 14:41:00 +00:00
dalcorso a9c4a927c3 Small change to output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9082 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-15 12:48:58 +00:00
calandra 48c26958ee Small bug when last_q was not specified corrected. 
Change in function errore.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9081 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-15 09:03:02 +00:00
calandra 772cd237b3 Eliminated useless commit and corrected a small bug for the case ldisp=.true. 
MCB



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



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

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9073 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-11 10:59:08 +00:00
giannozz 0ed0fa3c64 Case ibrav=0 incorrectly read (not tested but should be correct now). 
Courtesy of Hongjun Xiang


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9070 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-11 06:49:04 +00:00
dalcorso 4a8c652dfc Small cleanup of unused variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9059 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-05 16:17:08 +00:00
calandra bf36fb11dc A useless stop is removed from this routine. 
MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9056 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-04 14:49:58 +00:00
calandra 9865e26e1a The introduction of a new variable in dfile_name implies changes in 
all the place where dfile_name is called: 
dfile_star
io_pattern
solve_linter
dynmatrix

It is necessary to modify
dynmatrix and phonon.f90 in such a way that an integer variable iq is passed
to the routine: 
call dynmatrix(iq)
In the case ldisp=.true. and electro_phonon='Wannier' iq is
the index of the phonon momenta in the reduced Brillouin zone
(1,...,nqs).

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9055 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-04 14:49:23 +00:00
calandra f2998027cc As the variable index_q added as optional could be also needed 
in D3, in agreement with Lorenzo we decided to transform it as
a regular variable.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9054 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-04 14:43:43 +00:00
calandra 0f298c5327 Forgot to change one iq to index_q in my previous commit. 
MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9052 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-04 07:57:43 +00:00
calandra 7e8c1a33e1 Name of optional variable iq changed in index_q to 
avoid possibl double definitions when calling the routine.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9051 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-04 07:55:41 +00:00
calandra b66d403c03 Introduced optional wariable ia with the index of the q in dfile_name 
MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9050 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-04 07:29:46 +00:00
calandra 1e9d969058 If elph_mat=.true. and ldisp=.true. then it must be 
trans=.false.

MCB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9049 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-01 21:11:30 +00:00
paulatto 85819f8733 more bugfix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9048 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-01 13:13:03 +00:00
paulatto ed64996efc incremental bugfixes on matteo's 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9046 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-31 17:29:40 +00:00
calandra 997a173238 dfile_get_qlist was called without prefix, so the 
file could not be opened.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9045 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-31 16:20:35 +00:00
calandra e2b88699e6 Missing rewind in dfile_get_qlist. As the file was opened with 
option 'append' this causes the program to go to the end of the
file and thus the first read option was giving EOF.

MCB



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9044 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-31 16:18:52 +00:00
giannozz de7b82c60c makedeps.sh wasn't working as expected, make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9016 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-20 17:34:00 +00:00
paulatto 61534b698c Removed a file that was compiled but unused (its functionalities are in dfile_star.f90) 
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9010 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-18 15:33:47 +00:00
giannozz 895206eb76 Nonstandard Fortran (95 at least): allocatables non allowed in 
structures. Unchecked.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9003 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-14 13:58:04 +00:00
giannozz ff6d238f00 Address for network download of pseudopotentials updated and moved to 
environment_variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8999 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-14 13:10:13 +00:00
kokalj 02dfa93a76 correcting few typos 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8983 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-13 20:57:14 +00:00
marsamos fd6078ebf8 typo in PHonon/Doc/user_guide.tex 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8968 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-10 14:07:05 +00:00
marsamos 6313f449d9 PHonon user_guide updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8962 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-09 08:46:19 +00:00
paulatto f564d1e2b3 Documentation for the previous commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8942 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-02 12:41:11 +00:00
paulatto 8958ec89a6 Rotation of dvscf and drho changed slightly to work better with the el-ph code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8941 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-02 12:39:06 +00:00
paulatto 93fd0b2713 matdyn.x optimized as in http://qe-forge.org/tracker/index.php?func=detail&aid=56&group_id=10&atid=133 
+added the possibility to input the q vectors in crystal units



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8940 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-02 12:33:03 +00:00
paulatto 2c1a8c525d documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8911 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-19 13:20:23 +00:00
giannozz 76e76e802a Added reference 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8895 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-16 16:29:57 +00:00
giannozz d155d82d66 ldisp=.true. and trans=.false. yield a rather obscure error message. Forced 
trans to be .true. in ldisp is .true.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8864 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-07 07:52:54 +00:00
marsamos f5f506651f update make.depend 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8851 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-04 12:35:19 +00:00
paulatto f3fb5d275a typo in format 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8839 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-02 08:51:23 +00:00
giannozz 2ae104307e Various bad formats (courtesy of Bahadir Altintas) - no warranty it works 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8831 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-30 20:48:40 +00:00
paulatto a8da87a87e cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8828 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-27 11:43:22 +00:00
paulatto f5ef44cc4b Removed initialization for compatibility with gfortran 5 bug. Initialization is done in phq_readin anyway 
LP



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8827 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-27 10:13:25 +00:00
dalcorso 1eb9fb45c0 Removed duplicate files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8815 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-23 17:15:39 +00:00
giannozz 1a868d5870 Added ordering of phonon dispersions based on eigenvalue similarity, 
courtsy of Takeshi Nishimatsu, IMR, Tohoku University. To be tested
(I am not sure it works in all cases), memory usage should be reduced.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8797 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-17 21:45:27 +00:00
giannozz 0aa274cb50 "make clean" wasn't making clean 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8796 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-17 21:21:04 +00:00
giannozz 76af293745 Minor change 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8794 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-17 15:20:25 +00:00
giannozz b7d9108f15 Added appendix with electron-phonon coefficient formulae 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8791 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-16 21:09:48 +00:00
paulatto 80b058d98c A small utility that read the first q from a dynamical matrix file (either xml or plain text), recomputes the system symmetry (starting from the lattice) and generates the star of q. 
Useful for debugging and for producing the star of the wannier-phonon code output. 

Syntax:
  q2qstar.x filein [fileout]

fileout default: filein.rot (old format) or filein.rot.xml (new format)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8784 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-14 15:53:42 +00:00
paulatto bb64060de0 Subroutines related to i/o of dynamical matrix in plain-text format moved to io_dyn_mat_old.f90. 
Both q2r and dynmat contain a subroutine to read the dyn.mat. file. The one from q2r has been moved to io_dyn_mat_old.f90 while dynmat still has its internal copy.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8783 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-14 15:50:48 +00:00
giannozz f46a3db7d9 Some cleanup and additions to the PHonon user guide 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8775 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-11 21:11:14 +00:00