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4723 Commits

Author SHA1 Message Date
dalcorso ae9cdf56bd Small bug fix: added missing broadcast. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4837 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-26 09:01:11 +00:00
paulatto cf72423040 nullify_pseudo_upf: modified according to advice from Nathalie, plus added a few missing "nullify" 
fixed a few overflows in atomic (atomic/atomic_paw.f90, atomic/partial_wave_expansion.f90)
fixed a few wrong format specifiers (Modules/write_upf_v2.f90)
try to make error messages from self-consistency in atomic easier to interpret and fix
    (atomic/ascheqps.f90)
added a mechanism to save the configuration used to generate it in the INFO section of
a pseudopotential.

LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4836 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-24 15:26:26 +00:00
paulatto 8594de8f14 Added a few example for PAW pseudopotential generation; a few examples are ported 
from paw-gen-test (which I will remove later), and have been prepared bu ADC and
Guido Fratesi, some other are new.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4835 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-24 13:07:13 +00:00
giannozz 0da21699b7 More NEC fixes from Nathalie: one variable was too long 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4834 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-23 20:37:01 +00:00
giannozz c80bd090af configure updated with small changes for NEC (courtesy of Nathalie Vast) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4833 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-23 20:35:07 +00:00
giannozz 92a8cd63fb Yesterday's commit reverted: apparently the nullification of the upf 
pointer is required, because the pointer is later deallocated before
being re-nullified and re-allocated N more times. I think we should
simplify this, but ,aybe not now


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4832 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-23 15:58:35 +00:00
giannozz e5ab91625a Minor cleanup: some operations are alredy performed inside read_upf 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4831 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-22 21:00:24 +00:00
cavazzon 53e1ed8f62 - eliminating the limitation on the number of atoms (it was 1000) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4830 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-22 16:01:20 +00:00
cavazzon 99b5973833 - cleanup of some debugging logs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4829 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-21 15:58:18 +00:00
giannozz 0c5e11b12d Initial message made more explicit (after a suggestion by Guido F.). 
make.depend updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4828 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-21 14:25:39 +00:00
cavazzon 542ede733e - added a distributed memory version of projwfc (like cegterg, regterg), 
this sub. should allow computation of projections for very very
  large systems, thousands of atoms and bands.
  Not deeply teste


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4827 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-20 21:27:47 +00:00
cavazzon 6e6630adbe - reduce replaced by mp_sum 
- sub. reduce, removed from para!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4826 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-20 21:23:37 +00:00
cavazzon b3be124201 - reduce replaced by mp_sum 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4825 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-19 16:28:45 +00:00
cavazzon dd24f4988f - reduce replaced with mp_sum 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4824 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-19 10:14:45 +00:00
cavazzon 3a248b5a0e - new interfaces required to replace reduce with mp_sum 
- renumbering of communication error codes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4823 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-19 10:12:09 +00:00
cavazzon ee2066351a - reduce replaced by mp_sum 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4822 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-18 17:05:56 +00:00
cavazzon 9db23427ad - reduce replaced with mp_sum 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4821 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-18 16:53:54 +00:00
paulatto 3f53529e78 bugfix, as radial grids are now only allocated up to mesh. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4820 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-18 12:36:15 +00:00
giannozz c85f1c444e Minor changes tothe qexml file format, by AF: in particular, added the 
flag reporting whether only half G-vector sphere is present (not
actually used in q-e but it may be useful for other codes). make.depend
updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4819 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-18 12:29:55 +00:00
cavazzon f1983023f0 - fix for half bug, array sections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4818 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-18 11:03:20 +00:00
cavazzon 04448957a4 - Bug fix, restart a SIC calculation with force pairing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4817 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-17 21:50:10 +00:00
cavazzon 4f25065094 - added a check in read_card so that if a specie is given and 
no atom of this specie is entered in ATOMIC_POSITIONS
  the code stops. This is to avoid that the code stops later
  with messages unrelated to the real problem.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4816 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-16 13:51:38 +00:00
paulatto ccb9711221 bugfix, thanks to GS 
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4815 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-16 13:33:43 +00:00
cavazzon 042309653b - xml fix, wrong tag. 
Thanks to Axel


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4814 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-16 12:45:39 +00:00
cavazzon 1086301b6f - Bug fix, pseudopot interpolation table. 
Thanks to Axel and Andrea Ferretti


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4813 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-16 12:40:31 +00:00
cavazzon b8ee546cd0 - xml fix, wrong tag name 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4812 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-16 12:35:58 +00:00
paulatto 651f6ec9c3 On popular request: added the possibility to save all-electron and pseudo 
wavefunctions in the UPF (only v2) file. Pseudopotential and documentation
changed accordingly.
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4811 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-16 10:12:11 +00:00
paulatto 7585196f9d paw-gen-test references updated 
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4810 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-16 10:09:48 +00:00
paulatto 51a42231d2 PAW tests update and speed-up 
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4809 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-16 10:08:21 +00:00
paulatto a285b45467 Removed obsolete PAW_example files 
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4808 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-16 09:12:35 +00:00
paulatto 9b568c8aca Let's use calculation='bands instead of 'nscf', at least in the example on band calculation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4807 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-16 08:31:45 +00:00
giannozz 6413604a41 Updated to the new file format (Andrea F.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4806 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-16 07:55:20 +00:00
giannozz 25b13eabfb Format + stack fixes from Axel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4805 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-16 07:50:58 +00:00
giannozz 4622a92d57 Added call to subroutine increasing stack size, as suggested by Axel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4804 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-15 20:28:22 +00:00
paulatto bdf4c53d8c bugfixes 
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4803 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-15 13:45:10 +00:00
giannozz f51e27fe53 Fix for BlueGene/P, this time for good: different processors may yield 
different results on the same calculations performed on the same data,
believe it or not. The results from one processor are broadcast to
all others in a safe way (the previous fix failed in some cases)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4802 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-15 11:30:06 +00:00
cavazzon aa5738e940 - changes suggested by Andrea Ferretti 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4801 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-15 11:16:56 +00:00
cavazzon cd05b7f75e - bug fix, a type component was not nullified 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4800 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-14 12:27:25 +00:00
cavazzon b11adbabc1 - parallel diagonalization performance is not tested when 
the number of ortho processors is given in the command line


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4799 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-13 18:37:13 +00:00
cavazzon d4240339b7 - reduce replaced by mp_sum 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4798 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-13 18:31:27 +00:00
giannozz d35b8c9871 Minor compilation problems: 1) do loops with real bounds are dangerous and 
some compilers complain 2) optimize_ohi.o non existent


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4797 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-13 14:35:43 +00:00
cavazzon 1134b0bd2e - ZGESVD workspace computed by calling ZGESVD itself, this solve 
a problem (bug?) with the ACML library


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4796 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-13 14:29:33 +00:00
cavazzon e4dcec88b0 - reduce replaced with mp_sum 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4795 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-12 17:27:50 +00:00
cavazzon f2409b4684 - reduce substituted by mp_sum 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4794 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-12 16:21:19 +00:00
cavazzon c3fe9dd438 - reduce substituted by mp_sum 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4793 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-12 16:12:49 +00:00
cavazzon 8a05aaf10a - workaround for IBM BlueGene numerical weirdness, 
to be tested, still in progress!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4792 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-12 13:38:49 +00:00
cavazzon 3f0bc19c09 - command line parameter northo takes priority over ortho_para input 
value


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4791 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-12 13:35:19 +00:00
paulatto 15d12e7963 Bugfixes, Oxygen PAW pseudopotential replaced with more usable ones. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4790 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-11 12:32:27 +00:00
cavazzon 7274b5a048 - more configurations for MareNostrum 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4789 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-10 10:22:21 +00:00
kkudin 24a44e5cb1 Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4788 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-09 23:39:53 +00:00