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Author SHA1 Message Date
giannozz c22a10cc2f All makefiles simplified, make.depend updated, fixed an inconsistency in 
XSpectra coming from recent changes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6379 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-09 15:21:51 +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 2205f806be Bug in read_rho for spin-polarized case - courtesy by Andrea Ferretti 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6238 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-09 16:53:08 +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
ccavazzoni 5c3b4173b8 - eigenvalues cannot be computed diagonalizing lambda 
without iterative wave functions orthogonalization (ortho).
  Matrix lambda is zero when gram-schmidt is used.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6235 c92efa57-630b-4861-b058-cf58834340f0
 2009-12-06 15:27:48 +00:00
ccavazzoni ebaa37dedd - romoving old stuff 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6224 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-25 23:18:01 +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
giannozz 046f46ac07 Pseudopotential files are opened with action='read', as suggested by Uli 
Aschauer, to prevent problems on Lustre filesystem (whatever it is). It
should be harmless on all machines. Maybe it would be a good idea not to
read the same PP file from all processors, though.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6212 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-23 20:51:07 +00:00
giannozz f4eff45a9b make.depend updated (with install/makedeps.sh script) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6197 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-22 22:01:08 +00:00
ccavazzoni 7a09e91dd5 - again, old stuff removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6195 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-22 08:59:09 +00:00
ccavazzoni afd5cfac0e - removing entries for unused stuff 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6194 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-22 08:28:25 +00:00
ccavazzoni 0fb135c52b - more cleanups of old fpmd stuff 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6193 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-22 08:26:59 +00:00
ccavazzoni 0e978aa8eb - old FPMD main removed, it was disabled since a while... 
Merging with CP is complete, no need to keep two main


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6191 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-21 17:29:41 +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
giannozz 100f479b45 Added check on existence of data file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6189 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-20 18:22:39 +00:00
giannozz c5fdded633 Initialization of dt2bye moved into the do loop (works with autopilot), 
following a suggestion by Uli Aschauer


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6181 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-20 09:32:33 +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
ccavazzoni 6e9adaeb92 - variable qradb is used only inside pseudopot_sub subroutines, 
no need to keep it in a module


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6149 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-14 13:08:25 +00:00
giannozz 6947ed7f6d Error message issued when ecutrho > 4*ecutwfc for non-US or non-PAW 
calculations


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6144 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-13 07:19:38 +00:00
ccavazzoni f98b879bb8 - change to avoid passing unallocated parameters (some compiler may complain) 
- few cleanups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6143 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-12 17:51:19 +00:00
giannozz 6713dfa674 Internal name of variable outdir in CP is now tmp_dir like in PWscf. 
Just a very minor first step towards a cleanup of the current file
and directory mess.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6141 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-11 19:10:53 +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 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 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
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
ccavazzoni 8e91da278e - obsolete subroutine removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5925 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-12 09:13:40 +00:00
ccavazzoni f0514f8e58 - removing obsolete file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5918 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-09 21:40:33 +00:00
ccavazzoni f085c98c3e - removed obsolete module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5917 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-09 21:31:09 +00:00
ccavazzoni 1b131877d8 - removing obsolete module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5916 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-09 21:26:48 +00:00
giannozz 521bebd841 Removed unused module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5912 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-09 13:17:28 +00:00
giannozz 38a9d2f6f0 Last commit of yesterday wasn't such a great idea after all 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5909 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-09 08:51:49 +00:00
giannozz f43149e546 Subroutine read_card split into read_cards_cp and read_cards_pw. 
No advantage at this stage, but once these routines are moved into
CP/ and  PW/ respectively, linking the autopilot module in PWscf
is no longer needed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5908 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-08 19:22:49 +00:00
ccavazzoni cfc8c5f760 - obsolete subroutine removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5907 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-08 16:27:33 +00:00
ccavazzoni 23d1277ed5 - obsolete subroutines removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5906 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-08 15:58:48 +00:00
ccavazzoni 3a005e190c - obsolete module removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5905 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-08 15:46:12 +00:00
ccavazzoni 8e7ca5fa33 - obsolete feature removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5904 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-08 14:46:38 +00:00
ccavazzoni fb3e6f0b9a - obsolete FPMD module removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5901 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-08 14:13:58 +00:00
ccavazzoni d590211588 - obsolete FPMD feature removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5900 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-08 14:12:45 +00:00
giannozz 21b029beff CP: one more bug in velocity rescaling; unused file removed; daily test 
updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5894 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-07 08:35:48 +00:00
ccavazzoni 13695e4eb6 - cleanup of stdout 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5889 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-06 17:22:31 +00:00
ccavazzoni 135ab01dca - BUG FIX. lambda matrix was not read properly upon restart in LSD 
simulations. The effect of this bug was a small kick on the atoms
  after every restart.
- cleanup of stdout


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5888 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-06 17:22:05 +00:00
giannozz a13cd1f18b Misplaced routines re-placed, Makefiles updated: 
Modules/vxccg.f90 split into atomic/vxcgc.f90 and flib/radial_gradients.f90
Modules/metagga.f90 moved to flib/metagga.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5884 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-04 13:40:13 +00:00
giannozz a1d43ee57d Bug in velocity rescaling fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5879 c92efa57-630b-4861-b058-cf58834340f0
 2009-09-02 13:04:21 +00:00
ccavazzoni 768f2432e2 - again verbosity 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5871 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-30 09:49:48 +00:00
ccavazzoni 41eb7f2462 - some verbosity issues fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5870 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-30 09:33:57 +00:00