b7a055fbb7
Added el-ph matrix elements with task groups.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9928 c92efa57-630b-4861-b058-cf58834340f0
2013-02-04 13:49:28 +00:00
ed539db2e8
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9927 c92efa57-630b-4861-b058-cf58834340f0
2013-02-04 13:06:10 +00:00
74103cc59f
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9926 c92efa57-630b-4861-b058-cf58834340f0
2013-02-04 10:10:35 +00:00
3c9d6ee9da
Small bug fix: errore is now called by all processors.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9925 c92efa57-630b-4861-b058-cf58834340f0
2013-02-04 10:06:21 +00:00
4a6b07f9b2
Unit 6 substituted with stdout.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9924 c92efa57-630b-4861-b058-cf58834340f0
2013-02-04 10:00:19 +00:00
4950b65a3d
Small correction.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9923 c92efa57-630b-4861-b058-cf58834340f0
2013-02-04 09:47:59 +00:00
62583d7f5c
1) NEB (slightly) simplified: there is just one do loop over input files
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2) Flags checking that read_cards has correctly read cards are reset by
routine performing read, not by NEB: it is more logical and general
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9922 c92efa57-630b-4861-b058-cf58834340f0
2013-02-03 20:28:53 +00:00
aa8b2def03
ke all' now works also when ELPA is enabled, linking occours properly.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9921 c92efa57-630b-4861-b058-cf58834340f0
2013-02-03 13:48:18 +00:00
1d08c091f0
Oops...leftover prints; make.depend updated; variable lxmlinput is intent(out)
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since its input value is ignored (only its presence is checked)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9920 c92efa57-630b-4861-b058-cf58834340f0
2013-02-02 21:21:34 +00:00
2d58494592
1) Routine "read_input_file" modified so that it accepts the input file name
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as an argument instead of reading it from command line. Input file name is
read instead from command line at startup by mp_startup.
2) Removed #ifdef __MPI before mp_startup (command line must be read in serial
execution as well)
3) Replaced calls to lower-level routines read_namelists, read_cards etc by a
call to read_input_file in NEB
4) Unused routines removed
Note that the above changes affect only pw.x, cp.x, neb.x; in all other cases,
mp_startup is not executed in serial case (will be fixed sooner or later) and
the command line is still read (by a different routine) at a later stage.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9919 c92efa57-630b-4861-b058-cf58834340f0
2013-02-02 21:12:16 +00:00
f699288a07
A problem in a recent commit. elph was no more working with trans=.false..
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9918 c92efa57-630b-4861-b058-cf58834340f0
2013-02-01 16:46:08 +00:00
54b3403155
No reason not to execute mp_startup also if parallelism is absent,
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but one good reason to: mp_startup reads command-line options, including
input file
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9917 c92efa57-630b-4861-b058-cf58834340f0
2013-02-01 12:48:50 +00:00
a779bd27c7
Added units to ATOMIC_POSITIONS to prevent "deprecation" message on output
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9916 c92efa57-630b-4861-b058-cf58834340f0
2013-02-01 12:39:27 +00:00
d20538674b
After recent changes, variable should be initialized or else xml files
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may be ignored
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9915 c92efa57-630b-4861-b058-cf58834340f0
2013-02-01 12:02:12 +00:00
11dcded146
Misspell
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9914 c92efa57-630b-4861-b058-cf58834340f0
2013-02-01 10:35:19 +00:00
ef6117b685
bug fixed when reading/writing Hubbard_l. Courtesy of Conor Hogan. AF
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9913 c92efa57-630b-4861-b058-cf58834340f0
2013-01-31 20:06:20 +00:00
3775d278ec
A few more intra_pool_comm -> intra_bgrp_comm.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9912 c92efa57-630b-4861-b058-cf58834340f0
2013-01-31 17:28:00 +00:00
c9fefb13d1
vdw compiles again.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9911 c92efa57-630b-4861-b058-cf58834340f0
2013-01-31 17:20:27 +00:00
32f1e16c45
Merged espresso-BANDS into trunk. All the changes are the introduction of EXX into turboTDDFT. Some files in trunk seemed to have gained erroneous (and blank) svn:merginfo tags. These have been removed.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9910 c92efa57-630b-4861-b058-cf58834340f0
2013-01-31 16:03:51 +00:00
cf96bb5e9c
No reason not to write the top of the valence band even when the bottom of
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conduction band is not calculated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9907 c92efa57-630b-4861-b058-cf58834340f0
2013-01-31 15:08:18 +00:00
b9bc157089
turboTDDFPT Documentation updated and converted to QE standard format.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9903 c92efa57-630b-4861-b058-cf58834340f0
2013-01-30 15:28:28 +00:00
59dd865a3e
Cards and namelists in pw and cp are broadcast within an image, not to all
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processors as it is now. Apparently nothing is broken by this change, but
be careful. The logic behind this change is that each image should be able
to read from its own input file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9898 c92efa57-630b-4861-b058-cf58834340f0
2013-01-30 08:10:30 +00:00
6e6d36dd91
Small update of the documentation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9897 c92efa57-630b-4861-b058-cf58834340f0
2013-01-29 18:29:35 +00:00
957bf3fdff
More useless calls (and now useless module) removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9896 c92efa57-630b-4861-b058-cf58834340f0
2013-01-29 16:55:59 +00:00
d4b0b1aaad
Data for postscript plotting oh phonons with "plotband" wasn't correct.
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Not a big deal but enough to give a "divide by zero" error
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9895 c92efa57-630b-4861-b058-cf58834340f0
2013-01-29 16:46:17 +00:00
ea23736aeb
Call to useless routine removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9894 c92efa57-630b-4861-b058-cf58834340f0
2013-01-29 16:25:47 +00:00
ccff9d7d7a
Useless call removed - ionode and ionode_id already st at startup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9893 c92efa57-630b-4861-b058-cf58834340f0
2013-01-29 15:56:57 +00:00
8eeeff4575
Useless calls to routine setting "ionode" and "ionode_is" removed (it is
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already done during initialization)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9892 c92efa57-630b-4861-b058-cf58834340f0
2013-01-29 15:21:53 +00:00
b71b26e9fd
Incorrect call in case of problems
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9891 c92efa57-630b-4861-b058-cf58834340f0
2013-01-29 14:57:36 +00:00
821532693d
More updates: Goto library
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9890 c92efa57-630b-4861-b058-cf58834340f0
2013-01-29 13:29:44 +00:00
51f69be8e5
Added info on blas/lapack problem
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9889 c92efa57-630b-4861-b058-cf58834340f0
2013-01-29 13:17:10 +00:00
6eba93692f
Oops ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9887 c92efa57-630b-4861-b058-cf58834340f0
2013-01-29 11:39:12 +00:00
c955629ae7
Cleanup of new initialization + restored missing in action ntask_group
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9885 c92efa57-630b-4861-b058-cf58834340f0
2013-01-29 10:31:17 +00:00
7073ef3233
Incorrect dimension was triggering a (harmless) out-of-bound error
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9883 c92efa57-630b-4861-b058-cf58834340f0
2013-01-29 09:58:28 +00:00
b6fa893c20
Unused routines removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9881 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 17:45:47 +00:00
fac96b9402
Added As
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9880 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 17:44:26 +00:00
4cdd1c74ab
Comment updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9879 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 17:43:50 +00:00
716bd5c893
Reference to unused routine removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9878 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 17:43:17 +00:00
aca32a501a
Module mp_global split into more modules, one per parallelization level.
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Module mp_global is still there for compatibility and still contains the
routine mp_startup that performs the intialization, but shouldn't be any
longer used in new developments and should be slowly replaced by specific
modules. New module containing command-line options added. Command-line
options are read at the beginning of the run and broadcast to all processors
(there is no guarantee that command-line options cam be accessed by all mpi
processes). Nothing should be broken by these changes but please verify if
all parallelization levels work (I have limited access to parallel machines
right now)
The reason for these changes, and for those that will come soon, is to make
image parallelization easier (in particular in NEB but also for other cases).
Right now it is a pain, in part because the initialization is inadequate,
in part because it is never clear who reads/writes what from/to where.
It will take a few weeks before everything converges to a stable state.
Meanwhile, please be patient and fix/report problems.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9876 c92efa57-630b-4861-b058-cf58834340f0
2013-01-28 09:21:12 +00:00
aca7492060
Reminder: do not compile VdW
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9875 c92efa57-630b-4861-b058-cf58834340f0
2013-01-27 21:02:10 +00:00
0f7774cd73
Cleanup: unused function
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9874 c92efa57-630b-4861-b058-cf58834340f0
2013-01-27 20:51:42 +00:00
2a9ac1f496
Do not compile GWW any longer
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9873 c92efa57-630b-4861-b058-cf58834340f0
2013-01-27 20:50:00 +00:00
605d09d833
Harmless but wrong type
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9869 c92efa57-630b-4861-b058-cf58834340f0
2013-01-27 13:03:53 +00:00
12fc957ee0
Minor cleanup: names in lowercase
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9867 c92efa57-630b-4861-b058-cf58834340f0
2013-01-26 08:32:01 +00:00
34e8928be8
Example updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9866 c92efa57-630b-4861-b058-cf58834340f0
2013-01-25 14:03:42 +00:00
2e7ac5706b
Misc I/O problems: some versions of gfortran still do not like iargc
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declared as external; a file is accepted as xml if it ends with .xml
or .XML. What is the usage of "attr" by the way?
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9865 c92efa57-630b-4861-b058-cf58834340f0
2013-01-25 13:25:30 +00:00
e26ec3019d
Added an initial developer manual for the phonon code.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9864 c92efa57-630b-4861-b058-cf58834340f0
2013-01-25 10:46:58 +00:00
85695f5fd3
Added and example of recovering an el-ph run.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9863 c92efa57-630b-4861-b058-cf58834340f0
2013-01-25 10:16:52 +00:00
76affd3190
Added two recovering examples. In one example a ph.x run with images is
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recovered. In the other a ph.x calculation on the GRID is recovered.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9862 c92efa57-630b-4861-b058-cf58834340f0
2013-01-25 10:05:54 +00:00
ad1f9754b0
A problem in previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9861 c92efa57-630b-4861-b058-cf58834340f0
2013-01-25 10:02:16 +00:00
dalcorso