9513510809
Cleanup. Repeated software moved to separate routines.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9817 c92efa57-630b-4861-b058-cf58834340f0
2013-01-19 17:20:23 +00:00
545f2fa036
PH compiles also in serial (I saw a GOTO... I am so scared).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9816 c92efa57-630b-4861-b058-cf58834340f0
2013-01-19 17:13:45 +00:00
ff388f394a
Removed temporary (and extemporary) change that should not have been commited
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9815 c92efa57-630b-4861-b058-cf58834340f0
2013-01-19 16:29:34 +00:00
36a4b2b218
More cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9814 c92efa57-630b-4861-b058-cf58834340f0
2013-01-19 16:15:41 +00:00
f11bf4f7cf
Missing change in previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9813 c92efa57-630b-4861-b058-cf58834340f0
2013-01-19 15:49:01 +00:00
54ef322b95
mp_image_global_module.o deprecated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9812 c92efa57-630b-4861-b058-cf58834340f0
2013-01-19 15:33:54 +00:00
44790e44b0
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9811 c92efa57-630b-4861-b058-cf58834340f0
2013-01-19 15:32:37 +00:00
53a26ef521
Cleanup, removal of unused routines, comments added or corrected
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9810 c92efa57-630b-4861-b058-cf58834340f0
2013-01-19 15:02:11 +00:00
25a4992f24
Added some info on how to reduce memory usage
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9809 c92efa57-630b-4861-b058-cf58834340f0
2013-01-19 14:33:51 +00:00
12ec486aa7
Now ph.x should work with the flag -nband, although no real parallelization
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is made so far.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9808 c92efa57-630b-4861-b058-cf58834340f0
2013-01-19 10:45:19 +00:00
d3c4880407
me_pool -> me_bgrp and small cleanup of the symmetrization routines.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9807 c92efa57-630b-4861-b058-cf58834340f0
2013-01-19 09:53:27 +00:00
fe7831ec4b
Task groups are now used in some parts of the phonon code.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9806 c92efa57-630b-4861-b058-cf58834340f0
2013-01-19 07:50:55 +00:00
32e9e8e3dd
Merged parallel startup in NEB with the rest of the code. Seems to work.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9805 c92efa57-630b-4861-b058-cf58834340f0
2013-01-18 20:42:01 +00:00
de90279f2a
Initialization of parallel stuff slightly simplified. Routine mp_global_start
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was doing something not really correct: initializing the all-processor group
(mpi_comm_world or whatever it is called) with an image. Now variables root,
world_comm, mpime, nproc are those for the world group and not for an image.
This has no consequences at all if images are not used. It shouldn't have any
consequences for codes using images as well (neb, ph, gipaw), because those
variables are not used in practise. If it has, the correct way to fix it is to
remove inappropriate usage of those variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9804 c92efa57-630b-4861-b058-cf58834340f0
2013-01-18 17:59:12 +00:00
fd0b18fea2
Some cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9802 c92efa57-630b-4861-b058-cf58834340f0
2013-01-18 17:03:34 +00:00
b50b8f67bd
intra_pool_comm -> intra_bgrp_comm in all phonon routines.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9801 c92efa57-630b-4861-b058-cf58834340f0
2013-01-18 16:06:49 +00:00
5021ba39db
Fixed the Makefile to update the SVN version number if this changed, and recompile the executables. Should not recompile if the version number is unchanged. Let me know if this has some issue on your platform (hopefully not)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9799 c92efa57-630b-4861-b058-cf58834340f0
2013-01-18 15:05:20 +00:00
a839ba167a
Removed several unused references to "nproc" and "mpime" variables. There is
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some confusion in the distribution on what these variables mean. Better to
avoid them.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9798 c92efa57-630b-4861-b058-cf58834340f0
2013-01-18 14:59:52 +00:00
3a8e0fd79e
Updated to work with GIPAW as well
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9794 c92efa57-630b-4861-b058-cf58834340f0
2013-01-18 09:18:59 +00:00
9059e5b9fb
No reason any longer to have "_new" at the end of "mp_global_start",
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since there is just one such routine
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9793 c92efa57-630b-4861-b058-cf58834340f0
2013-01-17 20:43:55 +00:00
3cbd2d05d9
add automatic epw compilation in plugin_makefile
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9787 c92efa57-630b-4861-b058-cf58834340f0
2013-01-17 14:39:04 +00:00
9e30a82b1c
added make epw in main makefile.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9786 c92efa57-630b-4861-b058-cf58834340f0
2013-01-17 14:38:39 +00:00
3ac7f72648
add if lmd and if not lmd before the call to pw2casino
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in order to avoid in geom relax the punch of
casino files at each relax step. Suggested by
Mike Towler.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9785 c92efa57-630b-4861-b058-cf58834340f0
2013-01-17 14:38:06 +00:00
3b335a6e79
Some compilers (i.e. g95) do not like the old syntax, when run-time checking for out of bounds, if the array is allocated to size zero.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9783 c92efa57-630b-4861-b058-cf58834340f0
2013-01-16 14:31:12 +00:00
f154ffc2fc
Cleanup of image-related variables tha should no longer be in PW or CP;
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make.depend updated, added clarification on how to run examples with images
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9782 c92efa57-630b-4861-b058-cf58834340f0
2013-01-16 12:53:40 +00:00
551b659b1c
Deprecated syntax of CELL_PARAMETER card updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9781 c92efa57-630b-4861-b058-cf58834340f0
2013-01-16 10:28:06 +00:00
6a11fd42ab
Incorrect reference results
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9780 c92efa57-630b-4861-b058-cf58834340f0
2013-01-16 09:21:53 +00:00
696c817c3b
More NEB cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9779 c92efa57-630b-4861-b058-cf58834340f0
2013-01-16 08:45:34 +00:00
e0db87d918
Unused bvariables removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9778 c92efa57-630b-4861-b058-cf58834340f0
2013-01-16 08:24:35 +00:00
7c6aaed2e1
More comments
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9777 c92efa57-630b-4861-b058-cf58834340f0
2013-01-15 21:51:03 +00:00
9e2e852155
COmments made clearer
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9776 c92efa57-630b-4861-b058-cf58834340f0
2013-01-15 21:27:00 +00:00
ea0f6e20d1
Local variable "stdinpath" replaces global one: there is no need to have so
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many variables containing file units
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9775 c92efa57-630b-4861-b058-cf58834340f0
2013-01-15 20:22:29 +00:00
b5b42e892c
Safer test: accepts anything starting with <?xml ... > or <xml> in
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lowercase or capital letters as valid xml file
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9774 c92efa57-630b-4861-b058-cf58834340f0
2013-01-15 20:07:39 +00:00
b52defa736
Removed empty field MD
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9773 c92efa57-630b-4861-b058-cf58834340f0
2013-01-15 17:22:06 +00:00
ec28a5394d
release-notes updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9772 c92efa57-630b-4861-b058-cf58834340f0
2013-01-15 09:14:53 +00:00
6dd1827b23
BEGIN had lost the beginnng letter - still not working, though: it complains
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about the field MD. Mayne it doesn't like that it is empty?
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9771 c92efa57-630b-4861-b058-cf58834340f0
2013-01-15 09:14:28 +00:00
560b62dd40
Small bug fix, allocation needed in the new version.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9770 c92efa57-630b-4861-b058-cf58834340f0
2013-01-13 13:30:51 +00:00
2b5c68a187
Small mistake in documentation fixed, courtesy of Yi Yao
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9768 c92efa57-630b-4861-b058-cf58834340f0
2013-01-11 09:11:06 +00:00
4ef88c4f4b
When new data is added to the xml data file, the routine that reads the new
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data MUST CHECK IF THESE ARE PRESENT AND PROVIDE DEFAULT VALUES IF NOT,
IN ORDER TO MAINTAIN COMPATIBILITY WITH PREVIOUS VERSIONS OF THE DATA FILE
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9767 c92efa57-630b-4861-b058-cf58834340f0
2013-01-10 20:13:51 +00:00
1dfc944014
"smarter" xml check introduced yesterday wasn't working
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9766 c92efa57-630b-4861-b058-cf58834340f0
2013-01-09 21:35:35 +00:00
5fa72625de
test was not complete
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9765 c92efa57-630b-4861-b058-cf58834340f0
2013-01-09 20:56:51 +00:00
e1d6edfe19
This program reads the wavefunction in G space produced by QE
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and writes it in real space.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9764 c92efa57-630b-4861-b058-cf58834340f0
2013-01-09 13:24:08 +00:00
fc15c7bc7a
Should have added *.ref. not *.out files
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9763 c92efa57-630b-4861-b058-cf58834340f0
2013-01-08 22:12:23 +00:00
116f8da387
Tests for neb were not working
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9762 c92efa57-630b-4861-b058-cf58834340f0
2013-01-08 22:10:32 +00:00
6dc558d2d6
Subroutine test_input_file converted to function, makes a more careful check
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whether a file is xml or not; cleanup pf neb.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9761 c92efa57-630b-4861-b058-cf58834340f0
2013-01-08 21:14:37 +00:00
f3508d9ca0
1. Use new ruotaijk subroutine instead of rotating r by hand
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2. Cleanup of debug lines
3. Commented for some obscure parts
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9760 c92efa57-630b-4861-b058-cf58834340f0
2013-01-08 10:19:55 +00:00
1e5435d0bc
Another small change to ph.x output.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9759 c92efa57-630b-4861-b058-cf58834340f0
2013-01-07 17:27:09 +00:00
9efbca8672
Small cleanup. The routine can now deal with the case npw=0.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9758 c92efa57-630b-4861-b058-cf58834340f0
2013-01-07 16:08:03 +00:00
959da04c1d
Correction to previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9757 c92efa57-630b-4861-b058-cf58834340f0
2013-01-07 15:49:25 +00:00
9504451b45
Cleanup: duplicate routine localdos removed. The original routine is still
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available in obsolete.f90, but is no more used by ph.x.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9756 c92efa57-630b-4861-b058-cf58834340f0
2013-01-07 15:32:31 +00:00
dalcorso