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1279 Commits

Author SHA1 Message Date
giannozz 905a09f7bd iOne more format increased (was too small for large cells) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6430 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-17 16:45:43 +00:00
giannozz dc4591bfd9 Until the day all compilers will have an intrinsic erf that works: 
erf => qe_erf, to be declared external, and the same for erfc


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6413 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-15 17:15:11 +00:00
nn245 709c54410d Fix for check_stop (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6376 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-09 15:16:28 +00:00
nn245 fbcf20d0ad fix read card to distinguish error from end-of-file (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6375 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-09 15:16:20 +00:00
nn245 9f9b28b729 Workaround for sunf90 compiler bug (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6373 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-09 15:16:04 +00:00
giannozz 0fdbee1ab6 First attempt towards a simplification of Makefiles. May or may not work in 
all cases, but it looks promising


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6371 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-08 19:48:43 +00:00
giannozz 4934b395ba Added signal processing by RdM. Disabled by default, enabled by option 
-D__TRAP_SIGUSR1 or using "./configure --enable-signals"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6370 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-08 19:25:34 +00:00
giannozz 548f4a2f2f Metadynamics: first set of routines and variables removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6362 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-05 17:17:26 +00:00
giannozz 18d2bf891b check_stop_init doesn't remove any longer the EXIT file (following a 
suggestion By Riccardo dM). It was useless anyway to remove it.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6360 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-05 17:01:15 +00:00
giannozz 209cc3e8d4 Some compilers don't like format specifications without the length 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6359 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-05 16:58:19 +00:00
nn245 c4326d9a08 task_groups.f90: src cleanup (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6354 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-04 08:26:33 +00:00
marsamos 640b27cb6a HSE now correct 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6342 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-02 14:17:02 +00:00
giannozz 35420db824 Interface with wannier90 updated to v.1.2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6325 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-28 20:23:58 +00:00
nn245 65b4006959 New routine mp_gather_i1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6321 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-27 17:03:41 +00:00
giannozz 5e9087287d startingwfc='atomic+random' made the default instead of 'atomic', which 
seems to cause trouble quite often


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6317 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-26 11:48:13 +00:00
giannozz cbe390bdc2 More instances of nonstandard forms for "Quantum ESPRESSO" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6304 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-18 13:46:16 +00:00
dceresoli 8c284bd324 Self explaining. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6302 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-15 20:25:56 +00:00
marsamos 278017c5e7 HSE porting. pw is compiling. HSE is running. To be tested more. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6291 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-14 13:40:16 +00:00
marsamos 6f7e69f3d3 start porting of Hannu Komsa routines for HSE calculations. 
Only functional related changes.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6287 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-11 18:11:08 +00:00
ccavazzoni 148576a7c6 - a syntax error in a write statement was causing ibm compiler to stop 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6247 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-12 17:18:59 +00:00
giannozz 8cf9fe9ffc Format "x" not standard, replaced by "1x" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6243 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-12 09:51:08 +00:00
aschauer a2ced1810c Bug fixes and output cleanup for cp.x autopilot 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6237 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-09 15:41:54 +00:00
degironc 750058a6ab bug fix: testing oder for PBEsol and PBE inverted, otherwise PBE would be 
incorrectly recognized even when PBEsol is specified.
         Thanks to Nicholas E. Singh-Miller


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6236 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-09 12:40:45 +00:00
giannozz abb9182ba8 Variable 'multiplicity' removed from input 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6214 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-24 09:10:27 +00:00
dalcorso f8af43dd70 nproc_image saved on the xml file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6201 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-23 08:12:27 +00:00
giannozz bafcf37de5 outdir => tmp_dir in metadynamics. Not sure this is harmless, but there was 
a single occurrence that looked like coming from a cut-and-paste


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6198 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-22 22:02:46 +00:00
ccavazzoni ff4c58f090 - empty states minimization removed from CP, 
it was already disabled since a while.
- Empty states can be computed in a more efficient and accurate way
  using PW at gamma directly from CP snapshot.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6190 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-21 17:14:58 +00:00
ccavazzoni 13422a1df7 - support for NEC MathKeisan library added 
thanks to Harald Klimach


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6187 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-20 17:23:02 +00:00
paulatto c6b5f500a2 Further bugfix on path i/o; I had used an unit that was already used, causing 
misterious errors. To try to avoid this kind of mistakes in the future I've
added 2000 to all units belonging to path i/o.
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6177 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-19 06:19:03 +00:00
paulatto caa8843af7 Fixed small memory leak and other minor correction of yesterday commit. 
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6173 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-18 15:06:24 +00:00
giannozz f1ce1e4b26 More minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6166 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-17 13:41:14 +00:00
giannozz bbee9b22aa cp.x no longer compiling: cryst_to_car was missing. Moved from PW/ to flib/ 
(seems to me a more appropriate place tahn Modules/). Minor cleanup: two
variables, one for CP and one for PW, with the same meaning and equally
misleading names (atomic_positions and tau_units) merged into one with
a more descriptive name (tau_format)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6165 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-17 13:08:14 +00:00
paulatto bfda49d039 An additional file is now generated by NEB calculations; it is called 
$prefix.crd and contains the path coordinates in pw.x input format.
Documentation updated (actually written) accordingly, I hope in the right
file.
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6161 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-17 10:51:35 +00:00
paulatto b432292265 Removing debug edit that slipped in last commit. 
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6132 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-10 12:58:00 +00:00
paulatto 564863b4a7 Wrong estimate of the maximum distance of two atoms in PBC corrected. 
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6131 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-10 12:51:55 +00:00
giannozz 976fdf6f4e More minor cleanup (this time "harmless", not "harmful"!) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6123 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-09 18:53:05 +00:00
giannozz 90a501d84e variables ortho_para and use_task_group moved from control_flags to 
mp_global, which seems to me a more appropriate place. Many changes
but little stuff. Hopefully harmful, but no guarantee: please check!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6122 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-09 16:07:19 +00:00
giannozz fcb09dd617 More initialization cleanup: clock and stack initialization moved into 
environment_start; a few useless wrappers removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6115 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-08 10:11:24 +00:00
giannozz 600e968aa9 Argh... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6112 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-06 20:03:19 +00:00
giannozz 805b860d62 Merge of initial printout between CP and PW: CPV/environment.f90 moved 
to Modules/environment.f90 and generalized to PW and other codes.
PW/startup.f90 is kept as a wraper for now. The initial message in CP
looks now like the one in PW (please check if it satisfactory). The
compilation date has disappeared from info printed by CP: was it useful?
Makefiles and make.depends updated. ld1 does not depend any longer upon
files in PW/ . Miscellaneous cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6111 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-06 17:28:19 +00:00
giannozz 078bc34b68 Startup of MPI processes of CP and PW merged - beware side effects! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6060 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-20 16:01:22 +00:00
giannozz 9dcdcb6172 ortho_para removed from input variables (it has been declared obsoclescent 
since a long time)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6047 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-19 19:56:33 +00:00
giannozz d7357d5cd9 Mior (but potentially dangerous) changes to parallel initialization: 
most of what was in PW/startup.f90 moved into Modules/mp_global.f90 in
view of a merge with CP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6037 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-18 17:48:34 +00:00
giannozz eb9abe588c Yet another fix (hopefully the last one) to parallelism in DFT-D. 
Courtesy of Daniel Forrer


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5988 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-01 09:01:20 +00:00
giannozz 3aaaf770f9 Bug fix: DFT-D wasn't working with pools 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5983 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-29 15:24:29 +00:00
giannozz 26ec9c411b Yesterday's commit had a bug that affected NEB. Some cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5973 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-27 04:12:20 +00:00
giannozz 1bd3370701 Namelist &phonon and related variables removed from PWscf. It wasn't working 
any longer since a long time. Documentation and GUI updated (no warranty the
latter works). Further cleanup of nelec, neldw, nelup in the documentation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5968 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-24 19:44:04 +00:00
dalcorso 655c197ab5 Routines write_q, write_control_ph, write_status_ph moved to ph_restart. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5964 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-22 14:51:54 +00:00
ccavazzoni 258eb13bd8 - calculation = 'fpmd' is going to be dropped, since 
'fpmd' has been completely merged with 'cp'.
  Now cp.x stops with an error when fpmd is specified.
  For the time being the fpmd main is kept in the repository.

- Computation of empty states is going to dropped
  (PW at gamma can be used to compute empty states as well,
   and it can restart from CP wavefunctions )
  Now cp.x stops with an error inviting the user to use pw.x instead.
  For the time being the empty states module is kept in the repository.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5957 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-19 17:25:32 +00:00
degironc 4c1a5e47c8 variables nelec, nelup and neldw removed from input 
now only tot_charge, tot_magnetization (REAL!) and multiplicity are available.
documentation updated
inputs in examples, tests and cptest updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5949 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-18 13:30:27 +00:00