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9838 Commits

Author SHA1 Message Date
giannozz eabe3e24e0 Documentation on installation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10510 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-05 15:51:56 +00:00
puma 46dca0cbd2 Added default choice for tau for a given omega. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10509 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-04 13:40:04 +00:00
aoterodelaroza 17dcf2ec06 Forgot the entry in the README about the new test. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10508 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-03 19:07:10 +00:00
aoterodelaroza b20fdec6cf Added PW test for xdm (shamelessly copied from vdw). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10507 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-03 19:05:29 +00:00
giannozz 6bce131a34 Report MPI changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10506 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-03 14:07:13 +00:00
giannozz 14383b42b9 Some updates to input documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10505 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-03 08:38:28 +00:00
giannozz b43bb27ce1 Same for CP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10504 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-03 08:29:37 +00:00
giannozz 215624c6ee Added definition of new variable "vdw_corr", replacing three different variables, 
one for each of the three implemented methods. What is written reflects the state
of the code. It is still possible to change the logic or to change names, but it
will not after the next release, so speak now or stay silent forever. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10503 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-03 08:26:39 +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
giannozz 28a209ab15 xctest.f90 now compiles again (but it doesn't link, since some needed routines 
are in CPV/)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10499 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-29 14:37:23 +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
giannozz b991e3fee6 Minor update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10497 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-28 12:54:48 +00:00
giannozz d6584cfc27 Out-of-bounds error noticed by Axel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10496 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-28 12:40:07 +00:00
giannozz 8cb4db0144 First attempt to fix ev in parallel (untested). Error messages in parallel 
were wrong anyway. Removed all parallelism from ev_xml, since it is called
by a single processor.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10495 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-28 07:13:54 +00:00
giannozz f705dc33a5 Fixed compilation error without scalapack 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10494 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-27 19:47:55 +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
dalcorso fe6af24a62 Small change to the text. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10492 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-27 13:30:02 +00:00
ccavazzoni 8f624ecd1d adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10491 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:53:32 +00:00
ccavazzoni 728a1c33d0 adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10490 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:52:09 +00:00
ccavazzoni cb395ee1a4 adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10489 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:50:56 +00:00
ccavazzoni eecbee88ad adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10488 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:50:15 +00:00
ccavazzoni 8b8c194ef7 adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10487 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:49:59 +00:00
ccavazzoni 649836982f adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10486 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:49:41 +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 c73b1ead3e adding explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10484 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:49:10 +00:00
ccavazzoni 8be0d2f76b - add explicit communicator in "mp" cals 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10483 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 20:48:16 +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
ccavazzoni bb7e1f89f1 - 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@10481 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 15:48:24 +00:00
ccavazzoni 68d56dfcf2 - 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@10480 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 15:47:31 +00:00
dalcorso da9cdbde59 qmin slightly increased to fit f states. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10479 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 13:41:50 +00:00
dalcorso 66a5da2666 The point at which the scattering state is equal to 1 is chosen in the 
same way in the US and PAW cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10478 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 13:31:30 +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
giannozz 8b5903aa4f Documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10476 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-23 13:53:48 +00:00
giannozz b76c962d0f Changes to MPI initialization suggested by Axel in order to make gluing with 
QMMM easier


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10475 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-23 12:57:14 +00:00
giannozz 7c8362bcf9 Oops ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10474 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-23 12:28:15 +00:00
giannozz ea106b8a04 More fixes for compilation trouble (Axel), make,depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10473 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-23 11:37:08 +00:00
giannozz 3ce7f7030f Minor changes needed to compile with gfortran 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10472 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-23 11:01:35 +00:00
giannozz 37348e371a Added a few remarks to documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10471 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-23 09:20:47 +00:00
aoterodelaroza d6c8f352ca Implemented XDM in PW. The new xdm_dispersion.f90 file (xdm_module 
module) contains the energy_xdm function that is executed after the
SCF cycle. The XDM energy is added on top of the SCF energy, much like
in the DFT-D2 implementation. Forces and stresses are also
computed. 

Three new keywords now available in &system: xdm (logical), xdm_a1
(real) and xdm_a2 (real). Changes have been made accross the code to
make the kinetic energy density available to energy_xdm even if no
meta-gga is being used. The documentation has been updated.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10470 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-22 20:36:14 +00:00
giannozz d4281900ac A few comments 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10468 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-22 08:59:30 +00:00
dalcorso ad5e1db074 Temporary (?) fix of bug 104. This instruction should not be needed, 
but pw_readfile fill the buffer, not evc.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10467 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-21 13:51:35 +00:00
dalcorso ad6e809af4 Example script modified to use the new feature. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10466 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-21 10:25:53 +00:00
dalcorso 4722bfe0eb Added partial support to the use of k points label in the Brillouin zone. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10465 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-21 09:34:21 +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
dalcorso 8ff07945f7 Small change to script. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10463 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-21 09:14:39 +00:00
giannozz 7f1fd199fc Minor additions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10462 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-20 20:14:03 +00:00
dalcorso 2eeeb0f68d Uncorrect filename in the example script. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10461 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-20 14:06:23 +00:00
giannozz 9b7486f35d Added instructions on how to monitor bug reports (it isn't done by default) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10460 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-19 14:11:06 +00:00
spigafi c374d873d6 Compile and run QE-GPU on CRAY XK7 using PGI compilers -- updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10459 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-18 21:46:47 +00:00