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433 Commits

Author SHA1 Message Date
giannozz d22f5ceda0 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10416 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-01 16:13:54 +00:00
dalcorso 028832b8ef Added the patch to dynmat.f90 provided by A. Fonary to write the 
eigenvectors on output. They are written only if explicitely requested 
in input. 


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


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



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


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


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


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


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


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10286 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-30 13:50:28 +00:00
marcobn eaee5b252d fixed bug in reading the ifc's from finite displacememnts for phonon transport 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10276 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-24 20:24:12 +00:00
marcobn f90d7f86b1 memory management fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10240 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-09 19:11:50 +00:00
marcobn a5953bea31 added a sample job script to run the finite displacement calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10231 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-07 18:48:54 +00:00
marcobn 50c2578a91 bug fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10214 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-01 19:19:31 +00:00
giannozz d6f0c24900 Variable "swfcatom" moved out of module "ldaU" into module "basis". The 
latter moved to a separate file called "atomic_wfc_mod.f90". It is slightly 
confusing right now but it will be cleaned up later. No real changes.
More OpenMP parallelization of Hubbard force calculation.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10209 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-30 18:09:31 +00:00
giannozz 073ec32090 Removed reference to obsolete variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10207 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 19:11:41 +00:00
dalcorso 2c4ac6cab9 Cleanup. This part of code has been moved in check_if_partial_dyn.f90. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10205 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 15:10:31 +00:00
giannozz 0978c88a5a Small error in documentation (courtesy of Hui Wang) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10204 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 15:07:29 +00:00
dalcorso 6998a35f55 No need to check for restart file if no band is found. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10203 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 14:18:15 +00:00
dalcorso 615e236166 Harmless bug fix. tmp_dir should not be modified by check_available_bands even 
if it is rewritten later.


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


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


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


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


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


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


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10156 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-17 09:26:33 +00:00
dalcorso 8d5a245987 Misleading error messages and a small change to the phonon developer_man. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10150 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-12 16:08:04 +00:00
dalcorso 21b269e848 A temporary fix because restart_from_file is not compiled yet. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10147 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-12 12:43:22 +00:00
dalcorso 651f47cb39 A better check for task groups. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10146 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-12 12:39:33 +00:00
giannozz 845db002c3 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10145 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-12 12:23:18 +00:00
marcobn 493c4438eb small bug fix in matdyn.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10137 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-10 00:01:48 +00:00
marcobn af2b229a87 added description of variable na_ifc in the case of finite displacements calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10135 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-09 19:06:55 +00:00