giannozz
4c269ac75b
All references to world_comm removed: all parallelism in QE takes place
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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
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- 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
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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
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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
ccavazzoni
34781504de
- more implicit world communicator clean-up
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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
puma
46dca0cbd2
Added default choice for tau for a given omega.
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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
ccavazzoni
b1fabb0fd9
- more clean-up about mp call without communicator
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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
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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
eecbee88ad
adding explicit communicator in "mp" cals
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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
bb7e1f89f1
- commit of Axel patches to remove dependencies form mpi_world_comm
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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
giannozz
e0086b6882
The IFLAGS variable is set in make.sys to a value that works if sources are
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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
035a5a2395
GWL now compiles in serial as well, but no warranty it works in serial
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(I don't think it does); make.depend updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10412 c92efa57-630b-4861-b058-cf58834340f0
2013-08-01 15:43:43 +00:00
puma
d8b73a2dab
Old stuff eliminated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10350 c92efa57-630b-4861-b058-cf58834340f0
2013-07-03 16:45:39 +00:00
puma
c0e0cfefa4
New files included.
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PU
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10349 c92efa57-630b-4861-b058-cf58834340f0
2013-07-03 16:43:54 +00:00
puma
749d527596
Also gww goes Lanczos.
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PU
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10348 c92efa57-630b-4861-b058-cf58834340f0
2013-07-03 16:30:12 +00:00
giannozz
4de42518ea
No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8572 c92efa57-630b-4861-b058-cf58834340f0
2012-02-02 22:12:26 +00:00
giannozz
aec3ca4aaa
"informations" => "information"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8402 c92efa57-630b-4861-b058-cf58834340f0
2012-01-07 20:52:41 +00:00
giannozz
ce42f66efa
Some compilers do not like a**b if a and b are real and a is negative
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7722 c92efa57-630b-4861-b058-cf58834340f0
2011-04-28 14:34:30 +00:00
puma
82a3bc6b53
Minor bugs detected and corrected. PU
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7415 c92efa57-630b-4861-b058-cf58834340f0
2011-01-18 15:07:47 +00:00
giannozz
5438b489fa
Startup routines mp_start and mp_env merged into one
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7409 c92efa57-630b-4861-b058-cf58834340f0
2011-01-17 21:05:54 +00:00
giannozz
473a19205a
All references to EE/ subdirectory and to libraries in Multigrid/ removed.
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Calls to variables and routines in EE/ commented, for the time being.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
2010-11-18 15:49:00 +00:00
giannozz
d0fd7b19c6
More cft3/cft3s => fwfft/invfft unification
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7045 c92efa57-630b-4861-b058-cf58834340f0
2010-08-31 03:24:58 +00:00
marsamos
b4437eeffb
error in array boundaries tf%weights_time(-tf%n:-1) and not -tf%n:1 most probably.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6701 c92efa57-630b-4861-b058-cf58834340f0
2010-05-03 12:53:20 +00:00
marsamos
eacd80eb01
Modified input_gw.f90 io error when compiling with debug flags due
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to strange input handling. Now coherent with the rest of QE.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6700 c92efa57-630b-4861-b058-cf58834340f0
2010-05-03 12:50:57 +00:00
nn245
d85ca20874
Some cleanup to simplify machine-parsing (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6580 c92efa57-630b-4861-b058-cf58834340f0
2010-03-31 10:04:40 +00:00
giannozz
f0fc81c48e
programs started with mp_global_start should end with mp_global_end. Not a
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big deal: it avoids leaving allocated object at stop
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6451 c92efa57-630b-4861-b058-cf58834340f0
2010-02-25 20:03:07 +00:00
giannozz
200a7ed1a6
Removed a few tabulators - there shouldn't be any in the code
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6424 c92efa57-630b-4861-b058-cf58834340f0
2010-02-17 04:47:29 +00:00
giannozz
c22a10cc2f
All makefiles simplified, make.depend updated, fixed an inconsistency in
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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
90a501d84e
variables ortho_para and use_task_group moved from control_flags to
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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
5d4372e58a
Cleanup: gfortran hacks split into __GFORTRAN (for bugs) and __STD_F95
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(for what is not a bug but a feature of standard f95: no allocatable arrays
in derived types); GWW made gfortran-compatible (#endif something is also
not standard ; removed unused allocate_bec and deallocate_bec; make.depend,
configure, doc updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5970 c92efa57-630b-4861-b058-cf58834340f0
2009-09-25 14:05:11 +00:00
marsamos
0dd8260954
Change temporarly GWW Makefiles for IFLAGS stuff
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5841 c92efa57-630b-4861-b058-cf58834340f0
2009-08-07 14:05:54 +00:00
marsamos
b86e986633
commit make.depend from subdir gww
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5829 c92efa57-630b-4861-b058-cf58834340f0
2009-08-07 11:45:10 +00:00
marsamos
7f2d29f591
step-by-step adding GWW subdir and files. Now files from subdir gww
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5828 c92efa57-630b-4861-b058-cf58834340f0
2009-08-07 11:40:59 +00:00