scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
9,890 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

451 Commits

Author SHA1 Message Date
giannozz fc067d78ac missing comma in format (harmless) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10560 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-28 09:16:50 +00:00
giannozz 95600c8582 More cleanup of parallel modules: mp_global no longer contains references to 
variables for the "world" MPI communicator. The latter are to be found in 
world_comm instead. mp_global should be used only to start and to end the
various parallelization levels. Many small but harmless changes: a few 
variables removed or moved to another module in most cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10558 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-27 09:09:10 +00:00
giannozz 4c269ac75b All references to world_comm removed: all parallelism in QE takes place 
inside a single communicator, passed at the very beginning of the calculation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10550 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-23 06:35:17 +00:00
ccavazzoni 3667d17bd3 - optional communicator completely removed 
- PWCOND was not compiling any more after last branch merging,
  I fix it mapping old to new variables (realus), but I need someone checking it 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10532 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-12 21:32:01 +00:00
ccavazzoni 5e6b517715 - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10528 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 21:13:41 +00:00
giannozz 1976e0715c Removal of tabulators. There are many more in iotk and QHA, though 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10525 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 12:59:30 +00:00
giannozz 41c8b628f1 Minor fixes by Axel to reduce the number of compiler warnings - harmless but 
too many of them may hide serious warnings


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10524 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 12:46:35 +00:00
ccavazzoni 34781504de - more implicit world communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10511 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-06 19:09:46 +00:00
giannozz 041d970f65 More minor MPI changes by Axel: 
- adapt mp_abort() to have a mandatory communicator
- remove the unused err_msg string variable
- fix a compilation issue
- update dependencies



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10501 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-01 20:04:21 +00:00
ccavazzoni 8e3c312346 - more implicit communicator clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10500 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-30 11:35:20 +00:00
ccavazzoni b1fabb0fd9 - more clean-up about mp call without communicator 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10498 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-28 23:32:46 +00:00
ccavazzoni 8b9c1a54d0 - more Axel patches for LAMMPS and QE integration 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10493 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-27 14:37:51 +00:00
ccavazzoni 3e09ccb6ba adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10485 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:49:26 +00:00
ccavazzoni b8ea23a935 - commit of Axel patches to remove dependencies form mpi_world_comm 
and to setup blacs grid accordingly



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


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10477 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-24 16:57:26 +00:00
dalcorso 49690bc820 Some change to the logic of generate_k_along_lines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10464 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-21 09:24:27 +00:00
giannozz e0086b6882 The IFLAGS variable is set in make.sys to a value that works if sources are 
one directory down, not two directories down. Now it is explicitly set to
something (hopefully) appropriate everywhere. Note that include/f_defs.h 
is obsolete and shouldn't be included (it is still in GWW and TDDFPT).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10446 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-26 16:36:27 +00:00
giannozz db78b5799b More careful removal of scratch files in examples: only files starting with 
"pwscf" or "cp" are removed when the scratch directory is cleaned. May still
need some tweaking in some cases, though, because not all files start with
the value of "prefix" variable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10437 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-16 14:39:10 +00:00
giannozz d22f5ceda0 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10416 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-01 16:13:54 +00:00
dalcorso 028832b8ef Added the patch to dynmat.f90 provided by A. Fonary to write the 
eigenvectors on output. They are written only if explicitely requested 
in input. 


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


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



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


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


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


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


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


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


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


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10202 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 14:15:40 +00:00
giannozz d52224c338 Conversion factor THz => K (previously 50) icorrected to 47.9924 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10201 c92efa57-630b-4861-b058-cf58834340f0
 2013-04-29 12:35:38 +00:00