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Author SHA1 Message Date
giannozz db3599e679 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7549 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-07 10:22:30 +00:00
dalcorso 695542e657 Bug fix: a problem with the new ordering of the modes in presence of accidental 
degeneracies or degeneracies due to time reversal.
(thanks to Kozinsky Boris for reporting the bug).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7541 c92efa57-630b-4861-b058-cf58834340f0
 2011-03-03 17:10:02 +00:00
dalcorso fef3d4c7b4 Cleanup. The nrapp option removed. It is substituted by start_irr and last_irr. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7530 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-28 13:49:22 +00:00
dalcorso c50a40207a Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7522 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-27 17:07:31 +00:00
dalcorso ac1e50fcd0 The special case start_irr=0, last_irr=0 is dealt with in check_initial_status, 
not in the phonon.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7514 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-21 10:18:59 +00:00
giannozz f58f7ad1dd Minor cleanup in xml data file, minor pw-cp merge (calculation of number 
of atomic wavefunctions), minor documentation updates and corrections


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7507 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-17 21:27:28 +00:00
degironc 06463af540 added a few variables and checks to be used by ACFDT code (developed in a 
separate qe-forge project) when calling routines in PH.
The variables in acfdtest are initialized in such a way that when not modified
(the normal case outside ACFDT) the behavior of PH is not affected.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7504 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-16 14:53:52 +00:00
giannozz d5f032a332 Compilation error after yesterday's commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7463 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-01 07:08:10 +00:00
dalcorso 55d3fec3d7 Bug fix: There was a problem, introduced recently, when zeu=.false. and 
trans=.false.. (Bug found by P. Umari).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7461 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-31 15:58:21 +00:00
giannozz f2a15f2747 make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7436 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 16:14:41 +00:00
dalcorso 31b2d4ca5f The case of insulators with collinear constrained magnetization is now dealt 
with by the phonon code. (experimental)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7425 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-20 16:11:41 +00:00
giannozz d0d80ddee2 check_para_diag: one of the checks on max allowed number of processors in 
ortho group was not correct, the other one was not needed; cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7422 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-19 21:14:59 +00:00
dalcorso 6ce78e631a A check on constraints on the magnetization was commented by mistake. 
Reintroduced the check.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7421 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-19 16:33:02 +00:00
dalcorso 378bdc2ce8 Added a more clear message on what is available and what is not in the ph.x 
code.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7420 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-19 13:38:32 +00:00
puma e115e85ef5 Bug corrected: routine close_file was called without parameter. PU 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7413 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-18 11:44:58 +00:00
giannozz 5438b489fa Startup routines mp_start and mp_env merged into one 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7409 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-17 21:05:54 +00:00
dalcorso 2257dfb57f Problem fix: Fermi energy shift was not implemented in the noncollinear 
magnetic case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7391 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-09 18:35:44 +00:00
dalcorso 8feb396053 Bug fix: imprecise frequencies in the US noncollinear case when the 
magnetization is along y.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7390 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-09 18:33:52 +00:00
dalcorso 5aab54b1d2 Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the 
phonon code.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7372 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-31 13:18:20 +00:00
giannozz 3ee0e520b6 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 
module gvect, gvecp, reciprocal_vectors merged (new name: gvect)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7348 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-24 10:19:22 +00:00
giannozz bce1b0901b More minor variable name harmonization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7346 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-23 11:27:11 +00:00
giannozz df160c95f3 Variable ecutwfc moved from "gvect" to "wvfct" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7341 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-22 21:44:25 +00:00
giannozz fb22f8e88e More minor variable unification 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7340 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-21 17:38:19 +00:00
giannozz bfdcc388fe Format not appropriate for > 100 atoms, extended (courtesy o Roman 
Racoules)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7337 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-21 15:19:08 +00:00
giannozz bc9d505ae3 Electron-phonon problems: 1) if -q is not in the star of q, the number of 
q-vectors written in a2Fq2r.* files must be doubled; 2) lambda.f90 formats
for reading were not accepted by gfortran


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7298 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-11 14:04:08 +00:00
giannozz a869becb55 More variable harmonization: ig1,ig2,ig3 => mill 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7278 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-05 13:07:09 +00:00
dalcorso 2755e9091b paw_onecenter was becoming too large. Symmetry related routines moved in paw_symmetry. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7260 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-29 15:19:19 +00:00
dalcorso 961c8390f8 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7259 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-27 09:37:57 +00:00
dalcorso 0a0b94e6d5 Bug fix: elph=.true. and trans=.false. was not working any more. 
(Thanks to Andreas Linscheid for reporting the problem).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7251 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-24 09:44:52 +00:00
giannozz 473a19205a All references to EE/ subdirectory and to libraries in Multigrid/ removed. 
Calls to variables and routines in EE/ commented, for the time being.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-18 15:49:00 +00:00
degironc ed0f398584 temporary files in phonon calculations are saved in a directory _ph0/ instead of being saved in files starting with _ph0... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7204 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-10 14:24:07 +00:00
degironc 4e45ce6566 just reformatting a few comments 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7203 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-10 14:14:02 +00:00
dalcorso 9dc5e24a51 Removed the check on npert <= 6. There are cases in which it could be larger. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7201 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-09 08:53:05 +00:00
nn245 c460bc9d83 Fix 'make depend' (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7190 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-03 12:39:51 +00:00
dalcorso 17de4f2c02 El-ph with the GRID on q vectors (not irreps) is now available. 
Added an example of its use.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7169 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-26 09:13:49 +00:00
giannozz 08d96590f9 More merge of grid dimensions: 
1) variables nrxx, nr[123][x] moved from gvect to grid_dimensions
2) when the FFT descriptor, fdfftp, is presewnt, values contained
   in the descriptor are used instead
Beware unintended side effects.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7167 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-26 08:28:22 +00:00
dalcorso 34c1731d43 ldiag and lgamma_gamma together are not allowed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7165 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-25 09:04:10 +00:00
giannozz 77648909ed Variable nrxxs removed from module gvect. Either the value in module 
smooth_grid_dimensions or in dffts%nnr is used instead. Lots of changes
but nothing substantial. Beware unintended side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7164 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-24 08:05:12 +00:00
giannozz 6bfc647bc8 Grid dimensions for the smooth grid, nr[123]s and nr[123]sx, are only in 
module smooth_grid_dimensions and no longer in gsmooth. Note that in most
cases, dffts%nr[123] is used instead (of course they are the same).
Lots of changes but nothing substantial. Beware unintended side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7159 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-22 15:47:22 +00:00
dalcorso c9e4c86387 Avoid to create an existing directory. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7151 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-19 13:58:25 +00:00
dalcorso d8f9714f9e Small changes to matdyn.f90. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7142 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-13 16:16:27 +00:00
dalcorso fe23f2c240 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7140 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-13 08:26:37 +00:00
dalcorso cad9b9fd4a Fix to yesterday commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7139 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-13 07:15:43 +00:00
dalcorso 19346fd032 General cleanup of parallelism in matdyn and q2r. 
Only ionode reads and writes. 6 --> stdout.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7137 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-12 15:54:41 +00:00
dalcorso eb55c3da26 Small cleanup. Some routine names in error messages corrected. 
real(8) --> real(DP).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7136 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-12 15:14:59 +00:00
dalcorso 93bb6c8b76 When dvscf is saved on file and okpaw is true int3_paw is saved as well. 
Now el-ph coupling should work also with PAW. (Still untested, and very
experimental).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7135 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-12 14:46:04 +00:00
dalcorso 45a0094246 Small problem fix. In some cases title was tested before being set. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7134 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-12 14:33:39 +00:00
dalcorso 315f3f057c Use of mass conversion factor from constants module. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7133 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-12 14:23:28 +00:00
dalcorso f8eb506a41 Cleanup of a debug line. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7132 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-12 14:19:05 +00:00
dalcorso 9d4cbf8aab A problem in yesterday commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7128 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-09 13:04:50 +00:00
dalcorso c155681c04 El-ph routine generalized to LSDA and to noncollinear/spin-orbit case. 
(Very experimental)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7125 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-08 14:58:39 +00:00
dalcorso f851a4b299 A problem with el-ph and the dynamical matrix written in xml form. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7124 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-08 14:53:37 +00:00
dalcorso 8c45bcf3d0 Small change: An incorrect routine name in an error message. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7123 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-08 14:46:48 +00:00
dalcorso a930abc082 Do not check symmetry when nsym=1. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7122 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-08 14:45:38 +00:00
dalcorso b6ac91189d Added the possibility to calculate the electron-phonon interaction with pools. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7116 c92efa57-630b-4861-b058-cf58834340f0
 2010-10-06 15:54:13 +00:00
dalcorso 172a984cbe Further cleanup of the elphon routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7102 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-27 14:03:06 +00:00
dalcorso 2481330831 Small cleanup of the elphon routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7101 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-27 13:47:43 +00:00
giannozz b41ba40564 Harmonization of FFT grid variables with CP: 
nrx1, nrx2, nrx3 => nr1x, nr2x, nr3x
  nrx1s,nrx2s,nrx3s=> nr1sx,nr2sx nr3sx


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7091 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-18 16:48:39 +00:00
degironc ab22d62203 Hidden dependency of incdrhoscf_nc.f90 on dpsi (passed through a module) is 
made explicit passing it as an argument.
Calling routines modified accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7088 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-14 14:07:21 +00:00
degironc 1ec328bfe4 Hidden dependency of incdrhoscf.f90 on dpsi (passed through a module) is 
made explicit passing it as an argument.
Calling routines modified accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7087 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-14 13:42:51 +00:00
dalcorso 0c10a79a7f Variable lmovecell exported from pw.x. Several postprocessing codes 
are not working if lmovecell is true. The phonon now stops with a message.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7076 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-09 16:45:45 +00:00
dalcorso 93ec4d66b9 Added to matdyn.x the possibility to read the q points as in a band 
structure calculation. Only the first and last point of a line and the
number of points between them are given.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7071 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-04 20:52:51 +00:00
giannozz 893be56652 removal of unused variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7069 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-02 10:21:40 +00:00
dalcorso 57e42a97c0 Bug fix: a missing change in the cft3/cft3s => fwfft/invfft unification. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7064 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-02 03:58:08 +00:00
dalcorso db284ae81e Bug fix: a recently introduced deallocation in the wrong place gave 
problems with matdyn in parallel.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7063 c92efa57-630b-4861-b058-cf58834340f0
 2010-09-01 15:24:09 +00:00
giannozz a561a61e98 Forgot to update GIPAW in previous commits, plus minor things (removal of 
unused routines and of unused variables)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7050 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-31 13:13:51 +00:00
giannozz 022b4ecc24 More cft3/cft3s => fwfft/invfft conversion 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7026 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-28 13:48:36 +00:00
giannozz 5ec8774ea0 Forgot to update the call to a subroutine 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7024 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-27 12:22:05 +00:00
dalcorso 53cf5e2dff With intel 11 compiler, and standard options, fqha.f90 is not working. 
Added a line on the Makefile to compile it with -O0.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7017 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-25 11:47:42 +00:00
dalcorso 573d9cda7b Corrected small problems with the new version of fqha. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7015 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-24 15:21:19 +00:00
degironc 95ba9a2468 printout of smearing name 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7010 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-23 13:11:10 +00:00
dalcorso 30e0444333 Added a check that the q point mesh generated by phonon is compatible with 
the symmetry.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7008 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-22 22:35:36 +00:00
dalcorso 2c5fb306fb Introduced a new input variable to disable the mode symmetry analysis in 
the phonon.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7007 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-22 22:17:27 +00:00
dalcorso e23e877962 Avoid a possible out of bound error when the mode symmetry analysis fails 
(This should not happen).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7006 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-22 22:10:30 +00:00
dalcorso 032269ec73 Small change to the phonon output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6991 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-19 08:53:58 +00:00
marsamos c673310ef8 io part of parallelization on images moved to image_io_routines. First step 
for NEB cleaning.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6974 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-17 15:39:53 +00:00
giannozz 647fdda4d8 Re-added simple code to calculate vibrational free energy - useful for 
low-symmetry lattices not covered by QHA. Uses phonon DOS as input.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6971 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-16 14:55:47 +00:00
dalcorso dc851231ad Bug fix of the recent commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6969 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-16 07:03:23 +00:00
dalcorso f2471fc77e Missing change in previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6960 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-07 18:36:29 +00:00
dalcorso b82cb8c156 Dependencies update. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6956 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-03 16:24:31 +00:00
dalcorso de25fb2b8f Introduced the symmetry analysis of the modes in matdyn. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6955 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-03 16:13:31 +00:00
dalcorso b028e6995b Use of constants to convert Ry -> thz and Ry -> cm-1. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6954 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-03 15:42:35 +00:00
dalcorso 80abd29f2b Matdyn can now read the .xml force constants. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6953 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-03 14:50:24 +00:00
dalcorso cc880da7c3 dynmat.x can now read the .xml dynmical matrix. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6952 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-03 12:57:25 +00:00
dalcorso 9b1cf7e652 Parallel enviroment initialized in dynmat as in q2r and in matdyn. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6951 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-03 12:38:06 +00:00
dalcorso 9e41f74842 q2r reads and writes the xml dynamical matrix files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6950 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-03 11:52:52 +00:00
dalcorso 1712244c9d Dynamical matrix in xml format. Part 1: ph writes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6949 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-03 09:26:47 +00:00
dalcorso cca29d90bc The dynamical matrix is written in xml format if fildyn ends in 
.xml or in .XML and in the noncollinear case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6948 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-03 08:15:28 +00:00
dalcorso 2a9cbec373 Added a module to read and write the dynamical matrix and the interatomic 
force constants in xml format.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6947 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-03 07:36:17 +00:00
dalcorso 0c83f88f08 The symmetry analysis of the displacement patterns moved inside set_irr. 
The displacement patterns are ordered so that patterns of the first
representation are done first, then patterns of the second, etc.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6946 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-02 15:17:55 +00:00
dalcorso be93b00e9d Introduced a new input variable in the phonon: ldiag. If .true. forces 
the diagonalization of the calculated partial dynamical matrix.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6945 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-02 13:31:10 +00:00
dalcorso 868906d75a Missing default. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6940 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-02 09:24:07 +00:00
dalcorso 2b3bbe367c Problem fix: the recent changes to the nat_todo option were incompatible with 
other options.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6938 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-02 06:52:22 +00:00
dalcorso 6ecb46cbd2 Use of constants to convert to thz and cm-1. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6937 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-01 07:05:37 +00:00
dalcorso 27c41a5277 Cleanup of mode symmetry analysis. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6935 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-01 05:55:14 +00:00
dalcorso e3d010904d Cleanup of find_mode_sym. Now it provides also the number of the representation 
for each mode.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6934 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-31 16:15:52 +00:00
dalcorso 5ebf59442f Some cleaup using the new routine in symm_base. 
Removed the unused old routine setupkpt.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6933 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-31 15:37:59 +00:00
dalcorso ba16c5b80f Use the module constants to convert from Ry to THz and to cm-1 in the phonon 
code.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6931 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-31 15:01:03 +00:00
dalcorso eabbe166f7 Cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6920 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-18 14:36:36 +00:00
dalcorso a8045dde65 Small cleanup. Added the routine becscal. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6919 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-18 14:11:55 +00:00