204772a4b9
TDDFPT Tests Bugfixes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6435 c92efa57-630b-4861-b058-cf58834340f0
2010-02-18 09:31:01 +00:00
d4583e7a34
Incorrect "mv" in make was causing bogus error in daily test
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6434 c92efa57-630b-4861-b058-cf58834340f0
2010-02-18 03:37:20 +00:00
ae283c1272
An out of bound problem due to wrong use of temporary memory.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6427 c92efa57-630b-4861-b058-cf58834340f0
2010-02-17 14:56:24 +00:00
9f50f35646
Some small bugfix due to the merge
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6395 c92efa57-630b-4861-b058-cf58834340f0
2010-02-11 17:15:05 +00:00
5132e72c0a
Compatibility bug
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6390 c92efa57-630b-4861-b058-cf58834340f0
2010-02-11 09:40:24 +00:00
94931cc599
Disabling real_space test for debugging...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6389 c92efa57-630b-4861-b058-cf58834340f0
2010-02-11 08:48:08 +00:00
ba9459d887
Modified example
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6388 c92efa57-630b-4861-b058-cf58834340f0
2010-02-11 08:40:04 +00:00
9d48f913b6
Some README files as suggested by Layla
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6385 c92efa57-630b-4861-b058-cf58834340f0
2010-02-10 13:53:10 +00:00
e989584801
slight improvement of Makefile logic
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6384 c92efa57-630b-4861-b058-cf58834340f0
2010-02-10 13:49:08 +00:00
9c640a9a29
Some lines too long, added recent modif to Makefiles. to be tested more
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6383 c92efa57-630b-4861-b058-cf58834340f0
2010-02-10 13:12:57 +00:00
07c9a77008
Removing nagging debug output
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6363 c92efa57-630b-4861-b058-cf58834340f0
2010-02-06 13:56:15 +00:00
2352df263c
Real Space re-implemented
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6358 c92efa57-630b-4861-b058-cf58834340f0
2010-02-05 16:47:02 +00:00
1459dae66a
Some cleanup and tidying up
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6333 c92efa57-630b-4861-b058-cf58834340f0
2010-01-29 18:09:36 +00:00
026a6572b4
TQR now working, of course, the zero level is not quite well, as usual. See
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my submit in realus for the reason.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6327 c92efa57-630b-4861-b058-cf58834340f0
2010-01-29 11:05:56 +00:00
5c9300a63b
1) For TDDFPT purposes, subroutine newd does too many things at once, and accepts too few parameters.
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I have splitted them and collected all in a module. Usual calls to newd is not changed, apart from necessity
to include the module, newq is the part I use for calculating response charge density.
2) Some gamma only additions to PH/dv_of_drho.f90 proved to be unnecessary, removing. I am still trying to
find an efficient/minimal impact way to cast this subroutine to use real instead of complex input.
As usual, I have tested before posting, however be sure to check before in your applications.
This one is working I guess.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6323 c92efa57-630b-4861-b058-cf58834340f0
2010-01-27 18:50:52 +00:00
a11cb7a88e
Restart bug
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6307 c92efa57-630b-4861-b058-cf58834340f0
2010-01-21 11:30:55 +00:00
9afb5fbdb4
dv_of_drho merger with PH code
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6300 c92efa57-630b-4861-b058-cf58834340f0
2010-01-15 15:26:11 +00:00
400924d384
Tight merge with espresso step 1, addusdens
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6250 c92efa57-630b-4861-b058-cf58834340f0
2009-12-15 10:55:43 +00:00
5695fa178c
Development intermediate step
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6248 c92efa57-630b-4861-b058-cf58834340f0
2009-12-14 11:16:02 +00:00
040277528a
Continuation runs re-implemented
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6231 c92efa57-630b-4861-b058-cf58834340f0
2009-12-02 16:25:13 +00:00
d7bee27aef
small bugfix
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6226 c92efa57-630b-4861-b058-cf58834340f0
2009-11-26 15:27:20 +00:00
5fe74d903f
Debugging for Cineca
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6220 c92efa57-630b-4861-b058-cf58834340f0
2009-11-25 15:54:11 +00:00
ab2ebcae3f
BUGFIX: no_hxc flag was not parallelized
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6219 c92efa57-630b-4861-b058-cf58834340f0
2009-11-25 11:21:27 +00:00
27255a4943
Examples bug fix
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6217 c92efa57-630b-4861-b058-cf58834340f0
2009-11-24 16:11:27 +00:00
d53c72f30a
Restart bug: If the next loop after the restarted one can not perform
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adequate steps to write a restart file, the program output is destroyed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6192 c92efa57-630b-4861-b058-cf58834340f0
2009-11-22 06:43:04 +00:00
c13deddee6
More SP related bug fixes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6180 c92efa57-630b-4861-b058-cf58834340f0
2009-11-19 12:23:24 +00:00
5ae85796fe
IBM sp5 related bugfixes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6179 c92efa57-630b-4861-b058-cf58834340f0
2009-11-19 12:20:12 +00:00
0e0bbe30c9
New startup method
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6176 c92efa57-630b-4861-b058-cf58834340f0
2009-11-18 16:31:32 +00:00
7111de35b1
A better makefile, the code synchorisination
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6174 c92efa57-630b-4861-b058-cf58834340f0
2009-11-18 15:28:51 +00:00
9516bd0eb4
Small reminder for no_hxc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6171 c92efa57-630b-4861-b058-cf58834340f0
2009-11-18 15:01:06 +00:00
8db07d9b0f
Added a new flag in lr_control, which enables/disables hartree exchange correlation part
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6167 c92efa57-630b-4861-b058-cf58834340f0
2009-11-17 14:44:04 +00:00
da60c0068e
A small bug fix in the test suite
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6160 c92efa57-630b-4861-b058-cf58834340f0
2009-11-17 09:26:15 +00:00
abf193195a
Nasty bug due to change in the number of variables in add_vuspsi
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6119 c92efa57-630b-4861-b058-cf58834340f0
2009-11-09 08:18:19 +00:00
351078c07c
A Make based test suite for TDDFPT
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For full tests run make in examples directory
For a fast test run make -s small_test
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6110 c92efa57-630b-4861-b058-cf58834340f0
2009-11-06 16:44:29 +00:00
b4f67f3094
New Makefile based system for tests
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6108 c92efa57-630b-4861-b058-cf58834340f0
2009-11-05 10:19:14 +00:00
b6d58a2183
Some Examples added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6103 c92efa57-630b-4861-b058-cf58834340f0
2009-11-04 10:49:22 +00:00
388569e841
Symmetry added to tddfpt_pp
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6069 c92efa57-630b-4861-b058-cf58834340f0
2009-10-22 11:32:17 +00:00
0e4ba7a5b2
Some checks before the IARS school
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6001 c92efa57-630b-4861-b058-cf58834340f0
2009-10-14 12:32:29 +00:00
26a1c338de
Weekly update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5986 c92efa57-630b-4861-b058-cf58834340f0
2009-09-30 03:43:05 +00:00
4cafd96a8e
Cleanup!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5951 c92efa57-630b-4861-b058-cf58834340f0
2009-09-18 15:26:44 +00:00
3fb2e93b82
The new directory structure, working with the current version of CVS
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5950 c92efa57-630b-4861-b058-cf58834340f0
2009-09-18 15:22:54 +00:00
58fe53e9e7
New location for postprocessing tools
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5947 c92efa57-630b-4861-b058-cf58834340f0
2009-09-18 11:07:04 +00:00
bf6a622feb
Rearranging of directories
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5946 c92efa57-630b-4861-b058-cf58834340f0
2009-09-18 11:00:43 +00:00
5c8b3aed15
Rearranging of directory structure
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5945 c92efa57-630b-4861-b058-cf58834340f0
2009-09-18 10:58:45 +00:00
d47ad15d98
This is the merge with the main qe tree
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5942 c92efa57-630b-4861-b058-cf58834340f0
2009-09-18 10:47:47 +00:00
obm