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
f65a9a8684
More cleanup of redundant units etc. I have left in place the possibility
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to open the xml file with a different unit from stdin, but it doesn't seem
to have any usefulness
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9850 c92efa57-630b-4861-b058-cf58834340f0
2013-01-23 20:33:33 +00:00
c898bca728
There is no valid reason to keep track of unit numbers for units that
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are opened and closed locally. Only unit numbers for the few files that
are kept open during the run should be stored as global variables.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9849 c92efa57-630b-4861-b058-cf58834340f0
2013-01-23 18:05:21 +00:00
64c1522651
More surprises from read/write: command-line option -i[nput] was read in
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two different ways in two different routines ...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9838 c92efa57-630b-4861-b058-cf58834340f0
2013-01-22 20:04:25 +00:00
8b4316bdc1
Cleanup of unused variables and routines; some comments updated.
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Note that this comit will break compilation of GWW
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9835 c92efa57-630b-4861-b058-cf58834340f0
2013-01-22 11:07:54 +00:00
652f460dfa
There is no reason to have command-line options so looooong. I have introduced
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a few shorthands (-i, -ni, -nk, -nb, -nt, -nd) with obvious meaning and updated
the documentation. The old syntax will still work. Cleanup of routines catching
command-line options. More serious cleanup of the entire stuff is anyway needed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9819 c92efa57-630b-4861-b058-cf58834340f0
2013-01-19 21:52:32 +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
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
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
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
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
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
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
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
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
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
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
7ec2f18e31
Added input flag 'lperm' and subroutine 'polar_permittivity' to calculate
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Gamma-point phonon contributions to the dielectric permittivity tensor
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9725 c92efa57-630b-4861-b058-cf58834340f0
2012-12-19 20:32:32 +00:00
fb962a34ed
Simple adjustment, ELPA like ScaLAPACK.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9720 c92efa57-630b-4861-b058-cf58834340f0
2012-12-17 07:51:36 +00:00
f22eeaa326
For benchmark purposes and incremental timing across a single run it is useful to dump intermediate clock values every SCF step and visualize all the clocks in seconds (-D__CLOCK_SECONDS -D__PW_TRACK_ELECTRON_STEPS).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9708 c92efa57-630b-4861-b058-cf58834340f0
2012-12-13 16:04:15 +00:00
54e626cee1
Minor corrections to both documentation and code reading atomic positions
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and cell parameters. Deprecated ways of passing structural data clearly
marked as such.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9700 c92efa57-630b-4861-b058-cf58834340f0
2012-12-12 11:02:15 +00:00
2466212628
Fixed inconsistencies in comments regarding equation references to the vdW-DF FFT Soler method
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9678 c92efa57-630b-4861-b058-cf58834340f0
2012-11-29 20:30:38 +00:00
5927a3f961
Bug fix for NC pseudos w GIPAW info, for upf version 2 only.
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Pseudo local potential was written/read wrong.
Many thanks to Andrea Dal Corso for reporting!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9675 c92efa57-630b-4861-b058-cf58834340f0
2012-11-27 13:57:46 +00:00
bd4de04b64
Thanks to Andrea Dal Corso, a harmless bug is fixed.
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vlocal_ae and _ps were swapped in read-in,
but they are only used for EPR calculations,
which cannot be performed for paw_as_gipaw=.true. anyways.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9673 c92efa57-630b-4861-b058-cf58834340f0
2012-11-27 11:39:10 +00:00
efb1aef9b6
Now also the cell parameters are printed in the units given in the input, as it was already happening for the atomic positions.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9662 c92efa57-630b-4861-b058-cf58834340f0
2012-11-23 10:09:30 +00:00
306a01e3df
Added a routine to divide calculations among two communicators and a
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tg_cgather for complex quantities.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9641 c92efa57-630b-4861-b058-cf58834340f0
2012-11-21 14:55:09 +00:00
9ee6ff61bd
stdout unit is flushed before stopping programs.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9638 c92efa57-630b-4861-b058-cf58834340f0
2012-11-21 14:41:27 +00:00
8dcdb59e5d
We cannot change the behavior of namelists accepting "!" as comment
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marker, but we can accept "!" as well in CARDS
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9636 c92efa57-630b-4861-b058-cf58834340f0
2012-11-21 13:34:21 +00:00
6d32292822
Very funny problem with the random-number generator randy: if incorrectly
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seeded, it could stop with error, or even worse, silently go out of bounds,
due to a bad check. Apparently bad seeding could happen only under if the
array etime(1:8), used for initial seeding, was set to nonstandard values.
I am not sure how randy works, so I just fixed the bad check and added
a restriction to seed values that looks to me reasonable
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9616 c92efa57-630b-4861-b058-cf58834340f0
2012-11-11 14:44:36 +00:00
cce44e0ad8
small change in an Environ keyword for a feature in development
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9603 c92efa57-630b-4861-b058-cf58834340f0
2012-11-01 14:02:39 +00:00
e4c817d337
Error message for missing atoms of a species movd to another routine so that
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it stops only CP (it is not needed in all other cases)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9597 c92efa57-630b-4861-b058-cf58834340f0
2012-10-30 13:07:44 +00:00
0d049c24dc
Added yet another check on existence of atoms
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9594 c92efa57-630b-4861-b058-cf58834340f0
2012-10-30 09:19:40 +00:00
1a64001afe
Removed line that should not have been there
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9586 c92efa57-630b-4861-b058-cf58834340f0
2012-10-26 12:02:56 +00:00
5bcc1cb7b7
I don't see any good reason not to honor the prefix.EXIT file also in
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the temporary directory
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9583 c92efa57-630b-4861-b058-cf58834340f0
2012-10-26 09:51:54 +00:00
c3d8d62fff
More paranoid checks: CELL_PARAMETER bohr or angstrom incompatible with
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specification of celldm or a
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9581 c92efa57-630b-4861-b058-cf58834340f0
2012-10-25 19:56:02 +00:00
efc5775baa
Initial implementation of DFT+U with on-site occupations obtained from pseudopotential projectors (GS&ADC).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9571 c92efa57-630b-4861-b058-cf58834340f0
2012-10-24 09:35:46 +00:00
fb8e2c8d84
ELPA v0.2: temporary disabled OpenMP extensions since they were producing crashes on Linux machines, added COPYING/License informations, improved configure (if --without-elpa then the library is not compiled at all).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9564 c92efa57-630b-4861-b058-cf58834340f0
2012-10-23 11:30:37 +00:00
b2b24dd848
ELPA library is completely detached from the main code, compiled as external library provided under ./archive/
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9559 c92efa57-630b-4861-b058-cf58834340f0
2012-10-20 14:56:34 +00:00
b9b4a9be8f
Small addition to becmod, and some general cleaning of exx.f90. Courtesy of Lorenzo Paulatto.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9549 c92efa57-630b-4861-b058-cf58834340f0
2012-10-18 14:48:38 +00:00
e112f7ea32
Workaround for some obscure case of phonon calculations running into
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trouble because the PP file is not where it is expected to be
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9545 c92efa57-630b-4861-b058-cf58834340f0
2012-10-16 21:08:02 +00:00
d70e0802d4
minor bugs
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9542 c92efa57-630b-4861-b058-cf58834340f0
2012-10-16 13:13:59 +00:00
1d1135b9d8
Workaround to avoid PGI compiler to crash on (some) CRAY machine. This issue was very environment-dependent. Thanks N.Markovskiy (NVIDIA).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9540 c92efa57-630b-4861-b058-cf58834340f0
2012-10-15 21:23:55 +00:00
9d09092fac
The R&G space division written on output updated to the new band_group
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splitting.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9537 c92efa57-630b-4861-b058-cf58834340f0
2012-10-15 15:24:23 +00:00
f651c58175
The Intel compiler has a very informative backtrace routine.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9535 c92efa57-630b-4861-b058-cf58834340f0
2012-10-15 10:03:26 +00:00
945731859f
Hubbard_J for lda_plus_u_kind=0 is added.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9514 c92efa57-630b-4861-b058-cf58834340f0
2012-10-10 23:09:08 +00:00
6754325b17
Added the possibility to do print backtrace symbols in case of error,
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compile with -D__PTRACE to activate.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9508 c92efa57-630b-4861-b058-cf58834340f0
2012-10-10 15:58:57 +00:00
8c42e3db5c
Commit 9476 failed for certain values of ecutfock. This generalization ensures that the new custom grids will always be distributed as described by stick_owner.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9498 c92efa57-630b-4861-b058-cf58834340f0
2012-10-09 14:50:59 +00:00
0eb7f81280
mp_startup is a wrapper that calls mp_startup_new; mp_global_start removed.
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To be verified, in particular phonon with images.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9495 c92efa57-630b-4861-b058-cf58834340f0
2012-10-08 16:31:09 +00:00
037654f563
vdW-DF stress reference updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9485 c92efa57-630b-4861-b058-cf58834340f0
2012-10-06 21:11:41 +00:00
f03128fdd0
Small tweak to how the custom grid for EXX is built removes the need to reorder the wavefunction.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9476 c92efa57-630b-4861-b058-cf58834340f0
2012-10-03 09:37:17 +00:00
586c6ed2fc
File $outdir/$prefix.EXIT stops the pw.x run after initialization if
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present when the run starts - please try it
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9471 c92efa57-630b-4861-b058-cf58834340f0
2012-10-02 11:28:26 +00:00
6cf29353c1
Added lorbm variable in namelist control in input_parameters.f90
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added lorbm variable in read_namelists.f90
added lorbm variable in read_xml_fields.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9465 c92efa57-630b-4861-b058-cf58834340f0
2012-09-30 15:28:22 +00:00
b9120808a1
New variable lorbm was missing in input_parameters
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make.depend updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9457 c92efa57-630b-4861-b058-cf58834340f0
2012-09-29 10:57:15 +00:00
fdea80a4d0
Added #ifdef's to prevent compilation errors in serial case - temporary
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fix
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9454 c92efa57-630b-4861-b058-cf58834340f0
2012-09-27 08:52:09 +00:00
d23f5fd30c
Implementation of the ELPA library for diagonalization of real matrices. To use ELPA it's necessary to link scalapack. Use with --with-scalapack --with-elpa
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9450 c92efa57-630b-4861-b058-cf58834340f0
2012-09-26 15:05:22 +00:00
e73b7ec0b2
ifdefs added to the reorderwfp_col routine to account for the serial case. Serial compilation of pw.x should now work again.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9449 c92efa57-630b-4861-b058-cf58834340f0
2012-09-26 10:25:38 +00:00
100c9c1ef4
open64 did not like the previous syntax (only when -D__ISO_C_BINDING is used)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9445 c92efa57-630b-4861-b058-cf58834340f0
2012-09-21 12:37:15 +00:00
b19cabaa24
Added P Umari's new re-ordering routine for the reduce grid EXX case. This should scale much better than the previous method.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9444 c92efa57-630b-4861-b058-cf58834340f0
2012-09-21 10:23:10 +00:00
301a86da8c
read_rho_xml merged for PW and CP. I haven't tested it for band
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parallelizartion, though, but it should be general
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9436 c92efa57-630b-4861-b058-cf58834340f0
2012-09-19 11:22:36 +00:00
2ca3985458
A few more chenges, mostly aesthetic
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9435 c92efa57-630b-4861-b058-cf58834340f0
2012-09-19 08:36:08 +00:00
ed96b21b71
Charge density is no longer read in parallel by different pools -
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not yet the final version, needs to be merged with CP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9434 c92efa57-630b-4861-b058-cf58834340f0
2012-09-19 08:05:29 +00:00
3f2a06d787
Yet another XC glitch fixed (thanks to Guido R.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9423 c92efa57-630b-4861-b058-cf58834340f0
2012-09-12 11:53:00 +00:00
436c072a70
Remove < and > character from input file section when writing pseudopotentials
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9415 c92efa57-630b-4861-b058-cf58834340f0
2012-09-10 06:04:36 +00:00
927dee5d85
Added info about HSE by Fabien Bruneval
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9413 c92efa57-630b-4861-b058-cf58834340f0
2012-09-08 14:55:08 +00:00
31f09febfd
added relax cell with constrained area for 2D systems
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contribution from Richards Charles Andrew,
Department of Physics, University of Pretoria
South Africa
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9410 c92efa57-630b-4861-b058-cf58834340f0
2012-09-05 14:45:57 +00:00
5410de220f
USEd routine cfft3d never actually used; make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9407 c92efa57-630b-4861-b058-cf58834340f0
2012-08-31 17:24:49 +00:00
c36bb052bd
changes in version number
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9393 c92efa57-630b-4861-b058-cf58834340f0
2012-08-29 12:34:41 +00:00
929e89efb2
celldm(1) is always set equal to alat, in order to prevent trouble in phonon
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calculations (notably using matydn/dynmat). This is a workaround: the ultimate
solution is to get rid of celldm everywhere except for reading pw.x input.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9389 c92efa57-630b-4861-b058-cf58834340f0
2012-08-28 15:36:14 +00:00
8e6e30e661
Description of XC labels updated to reflect recent changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9382 c92efa57-630b-4861-b058-cf58834340f0
2012-08-27 20:48:04 +00:00
01a25407ba
vdW-DF2 DFT definition corrected
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9381 c92efa57-630b-4861-b058-cf58834340f0
2012-08-27 11:42:34 +00:00
11e6ab0b2a
New definition of rPW86 functional, where the LDA part has been removed
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from the GGA definition. The inclusion caused some integration errors
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9380 c92efa57-630b-4861-b058-cf58834340f0
2012-08-27 11:14:29 +00:00
72a7216b3c
Rstoring the PRIVATE.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9378 c92efa57-630b-4861-b058-cf58834340f0
2012-08-27 08:50:56 +00:00
76af544935
Small corrections, mainly misleading routine names in error messages.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9377 c92efa57-630b-4861-b058-cf58834340f0
2012-08-25 14:16:17 +00:00
d703c7eb51
Small correction to error messages.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9374 c92efa57-630b-4861-b058-cf58834340f0
2012-08-24 15:16:16 +00:00
d11b54f801
write_para has more parameters now.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9373 c92efa57-630b-4861-b058-cf58834340f0
2012-08-24 13:41:29 +00:00
a0f3a87a8b
stupid bug in the last commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9371 c92efa57-630b-4861-b058-cf58834340f0
2012-08-24 12:53:07 +00:00
2cd433200f
Modified compute_dipole.f90 to return the diagonal elements of the quadrupole, instead of the trace.
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Modified makov_payne.f90 accordingly.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9370 c92efa57-630b-4861-b058-cf58834340f0
2012-08-24 11:43:54 +00:00
408d910acf
Information on the newer parallelization levels saved on file by pw.x. ph.x
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now stops if ntask_groups > 1.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9362 c92efa57-630b-4861-b058-cf58834340f0
2012-08-23 08:35:26 +00:00
446fb52f8e
Small cleanup of the error messages.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9361 c92efa57-630b-4861-b058-cf58834340f0
2012-08-23 08:16:50 +00:00
dfe7b47fb3
small modification for consistency, again
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9357 c92efa57-630b-4861-b058-cf58834340f0
2012-08-21 18:27:47 +00:00
de884dd168
small modification for consistency with other pieces of code
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9350 c92efa57-630b-4861-b058-cf58834340f0
2012-08-21 12:34:51 +00:00
ada284e274
- preprocessor directive __LOWMEM substituted by input parameter "memory"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9306 c92efa57-630b-4861-b058-cf58834340f0
2012-08-15 20:27:24 +00:00
8f2af7b2a6
- OpenMP parallelization of array elements rearrangement
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9304 c92efa57-630b-4861-b058-cf58834340f0
2012-08-15 19:48:23 +00:00
e9c0710441
- remove conditional compilation pragmas
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- add optional parameters to make ggen working with both local and global sorting.
In particular:
if no_global_sort is present (and it is true) G vectors are sorted only locally and not globally.
In this case no global array should be allocated and sorted (saving memory
and a lot of computational time for large systems).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9302 c92efa57-630b-4861-b058-cf58834340f0
2012-08-15 14:29:43 +00:00
60eb5dbed9
Small fix to input units for external calls of read_namelists
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9296 c92efa57-630b-4861-b058-cf58834340f0
2012-08-14 12:27:42 +00:00
1450b6ef2d
mxr, the maximum number of lattice vectors contained in a sphere used for
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Grimme's correction is always at least one (the origin).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9272 c92efa57-630b-4861-b058-cf58834340f0
2012-08-07 16:44:57 +00:00
fd5a97c4bd
- adding digits to output formats to avoid *** in very
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large run (above 10K cores)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9264 c92efa57-630b-4861-b058-cf58834340f0
2012-08-07 10:52:39 +00:00
bbbcab0790
small temporary commit on an environ related part
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9256 c92efa57-630b-4861-b058-cf58834340f0
2012-08-06 08:00:52 +00:00
703f80502e
fixed a bug in subroutine zrep_matmul_drv, inside
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QE/Modules/ptoolkit.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9251 c92efa57-630b-4861-b058-cf58834340f0
2012-08-03 12:57:35 +00:00
8f45a57cd6
- new ortho row/col communicators to be used
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for lambda/bec linar algebra computations
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9229 c92efa57-630b-4861-b058-cf58834340f0
2012-07-26 15:37:23 +00:00
0b568ae27f
- moving modules from PW to Modules in order to be used
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in CP as well.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9227 c92efa57-630b-4861-b058-cf58834340f0
2012-07-26 15:35:10 +00:00
f9a403890f
Correction to last commit: rw86 already contains Slater exchange
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9222 c92efa57-630b-4861-b058-cf58834340f0
2012-07-25 11:38:17 +00:00
0acd87f4bb
Comments on some recently added functionals corrected and updated, courtesy
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of Michael Sullivan
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9219 c92efa57-630b-4861-b058-cf58834340f0
2012-07-25 08:02:29 +00:00
6eac9125c7
Misspell, removed unused routines, variables nax and nas merged
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9215 c92efa57-630b-4861-b058-cf58834340f0
2012-07-24 12:23:51 +00:00
be3290502c
New attempt towards a safer mechanism to produce file version.f90
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The previous one was not working in some cases
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9212 c92efa57-630b-4861-b058-cf58834340f0
2012-07-20 16:10:47 +00:00
c69546aa12
Misspells
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9203 c92efa57-630b-4861-b058-cf58834340f0
2012-07-19 16:36:01 +00:00
30e85de960
- adding new input parameter "memory" in the control namelist
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memory can have three values: small, default, large
! if memory = 'small' then QE trys to use (when implemented) algorithms using less memory,
! even if they are slower than the default
! if memory = 'large' then QE trys to use (when implemented) algorithms using more memory
! to enhance performance.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9201 c92efa57-630b-4861-b058-cf58834340f0
2012-07-19 16:31:53 +00:00
0db8b460c0
Better-looking error message, pdated version number (again)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9183 c92efa57-630b-4861-b058-cf58834340f0
2012-07-11 15:14:40 +00:00
9e4c5be2fb
An attempt to make the "error number" less viysible
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9167 c92efa57-630b-4861-b058-cf58834340f0
2012-07-09 15:54:44 +00:00
e14f50ab3c
Added logical variable "scf_must_converge" in namelist &electrons.
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It is .true. by default. If .false. do not stop molecular dynamics
or ionic relaxation in PW. (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9149 c92efa57-630b-4861-b058-cf58834340f0
2012-07-03 14:51:30 +00:00
ea318b85c4
Cleanup; removed useless and confusing wrapper write_upf (somebody
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please check if casino3upf works properly after the change)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9141 c92efa57-630b-4861-b058-cf58834340f0
2012-06-29 14:24:02 +00:00
2a26e81cee
Input file for pseudopotential generation written into the
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human-readable header
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9140 c92efa57-630b-4861-b058-cf58834340f0
2012-06-29 13:32:31 +00:00
83e3de2912
Minor fix: temporary file isnow removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9139 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 22:26:21 +00:00
359f01fc56
First attempt to write the input data for generation into the
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pseudopotential file - sems to work
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9138 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 22:10:45 +00:00
08e596df27
Fixed a bug where the name of the kernel table was cleared during NEB run
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9137 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 21:22:18 +00:00
801db10bfb
Cleanup of replicated constants: amconv => amu_ry
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9117 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 09:17:35 +00:00
e9dba46168
oops ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9115 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 08:10:46 +00:00
4856f21fc0
Simplified version of capturing svn version info
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9114 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 08:07:11 +00:00
591121ae4f
- MPI_ALLTOALLV replaced by MPI_ALLTOALL,
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it should give better performances with most MPI.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9113 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 07:58:26 +00:00
6974e31b7b
Some glitches with printout of svn version
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9112 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 06:30:55 +00:00
9fbdae2b9c
Definition of "iverbosity" made consistent between PW and CP (and with what
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the documentation says):
verbosity iverbosity PW CP
'minimal' 0 -1
'default', 'low' 0 0
'mediumm' 1 1
'high' 1 2
'debug' 1 3
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9110 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 20:42:47 +00:00
dbe8fdcf3c
New functional PBEQ2D (PRL 108, 126402 (2012)) courtesy of Letizia
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Chiodo - untested for now
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9108 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 16:54:48 +00:00
aa9b981940
Print info on svn revision (Emine)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9107 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 16:23:55 +00:00
6c60ae9aa4
DFT+D energy with nonzero probability to be correct (forces not yet)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9102 c92efa57-630b-4861-b058-cf58834340f0
2012-06-18 20:18:55 +00:00
07aca3f914
Added the possibility to generate a uniform mesh of k points in a given
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rectangle in reciprocal space. Used to make contour plots of the bands.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9098 c92efa57-630b-4861-b058-cf58834340f0
2012-06-18 08:25:20 +00:00
fbc79093ce
Forgot in previous commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9087 c92efa57-630b-4861-b058-cf58834340f0
2012-06-15 17:16:35 +00:00
863ee69b32
Added trick suggested by Emine to have the SVN revision saved into
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version.f90 . Beware portability problems: I have written it with care,
but tested on a single machine. Should not do any harm if dev-tools is
not there, or for non-svn cases. Currently version.f90 is modified but
theinfo there is not actually used
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9086 c92efa57-630b-4861-b058-cf58834340f0
2012-06-15 16:02:57 +00:00
68b0dedf1f
Sorry, forgot one instance of the previous modification.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9041 c92efa57-630b-4861-b058-cf58834340f0
2012-05-28 14:33:13 +00:00
9d2fbbbdef
Small correction due to real-space parallelization. The loop over real-space grid-points is run only up to the effective number of grid-points in each proc.
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Mostly for a sake of clarity of the code, results of Makov-Payne correction should not change.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9040 c92efa57-630b-4861-b058-cf58834340f0
2012-05-28 14:31:03 +00:00
257797ac6c
Option use_paw_as_gipaw of ld1.x will no more cause the UPF file to iclude 2 gipaw sections (which crashed read_upf_v2).
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Also, documentation for use_paw_as_gipaw has been added
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9037 c92efa57-630b-4861-b058-cf58834340f0
2012-05-25 13:46:55 +00:00
79c88b83e2
- yet another communicator, between images and pools, to parallelize
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over perturbations in linear response codes like recomb
Contributed by Marco Govoni
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9034 c92efa57-630b-4861-b058-cf58834340f0
2012-05-25 06:45:54 +00:00
de7b82c60c
makedeps.sh wasn't working as expected, make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9016 c92efa57-630b-4861-b058-cf58834340f0
2012-05-20 17:34:00 +00:00
6d38ab7321
Fixed a few misspells; final deallocation of a pointer, that may
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either point to target or be allocated, removed while waiting for
an idea on how to distiguish the two cases
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9011 c92efa57-630b-4861-b058-cf58834340f0
2012-05-19 20:19:27 +00:00
f231e7f158
Added SO-GGA and M06L meta-gga, contributed Yves Ferro. Missing 3/5
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factor added to potinit. For some obscure reason this produces a worse
starting point in the current metaGGA tests. M06L is numerically very
unstable: there is still something to be understood about the correct
implementation of metaGGA
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8993 c92efa57-630b-4861-b058-cf58834340f0
2012-05-14 09:26:40 +00:00
d08e0a23ea
- bug fix: parallel FFT with one procs works again
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8977 c92efa57-630b-4861-b058-cf58834340f0
2012-05-10 21:17:17 +00:00
052640404c
Compilation problem after last commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8975 c92efa57-630b-4861-b058-cf58834340f0
2012-05-10 17:36:46 +00:00
988b8476cd
yukawa and erfc_simple are not independent choices for exxdiv_treatment
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boh!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8972 c92efa57-630b-4861-b058-cf58834340f0
2012-05-10 15:11:08 +00:00
9ce8f4c48e
version upgrade to 5.0
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8969 c92efa57-630b-4861-b058-cf58834340f0
2012-05-10 14:26:14 +00:00
9edd8741fd
all the rearrangements of the arrays have been moved to subroutine scatter,
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this makes fft_parallel hopefully more readable,
and should allow the substitution of alltoallv with alltoall (to be tested next)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8957 c92efa57-630b-4861-b058-cf58834340f0
2012-05-06 14:53:22 +00:00
c1d9a55f92
Added vdW-DF references to output
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8952 c92efa57-630b-4861-b058-cf58834340f0
2012-05-04 23:34:28 +00:00
8708276143
Fixed a bug regarding multiple vdW kernel allocation in NEB code
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8950 c92efa57-630b-4861-b058-cf58834340f0
2012-05-04 16:25:20 +00:00
5baaec0884
New keyword for Environ calculations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8938 c92efa57-630b-4861-b058-cf58834340f0
2012-04-30 18:21:54 +00:00
b404e3239a
Small modification of the ENVIRON version of pw. Makov-payne correction in the presence of a dielectric environ.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8922 c92efa57-630b-4861-b058-cf58834340f0
2012-04-24 13:46:15 +00:00
e37c006451
Minor changes in Environ related lines: a few more ENVIRON keywords added to the input,
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corrected a typo in compute_dipole.f90, updated band parallelization in fd_gradient.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8893 c92efa57-630b-4861-b058-cf58834340f0
2012-04-16 13:24:39 +00:00
f9a7db0def
Small cleanup of the saw function.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8888 c92efa57-630b-4861-b058-cf58834340f0
2012-04-14 08:13:58 +00:00
f2c634775c
The -ndiag 1 or -northo 1 command-line option is no longer ignored by
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ScaLAPACK. If you want the ScaLAPACK default (nproc/2), do not specify
-ndiag or -northo . Untested!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8885 c92efa57-630b-4861-b058-cf58834340f0
2012-04-13 10:55:43 +00:00
0cc8c9700b
ecutfock was in electrons and system namelist, now changed to system namelist
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8868 c92efa57-630b-4861-b058-cf58834340f0
2012-04-10 12:38:48 +00:00
9373fed341
The uspp1-coulomb test was crashing on my PC due to some unitialized
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variables with pure coulomb PPs.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8863 c92efa57-630b-4861-b058-cf58834340f0
2012-04-06 17:02:43 +00:00
f5f506651f
update make.depend
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8851 c92efa57-630b-4861-b058-cf58834340f0
2012-04-04 12:35:19 +00:00
ee4dc429c4
Clarification on cell_dofree
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8810 c92efa57-630b-4861-b058-cf58834340f0
2012-03-21 21:56:51 +00:00
699b20fd5e
Ooops...my recent fix for FFT3 was still worng
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8809 c92efa57-630b-4861-b058-cf58834340f0
2012-03-21 20:22:58 +00:00
d8f83e3866
The memory distribution has been implemented in the stress
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8807 c92efa57-630b-4861-b058-cf58834340f0
2012-03-21 11:52:30 +00:00
da16185ebc
Merged espresso-EXX into trunk from r8463 onwards. This introduces the use of Custom fft grids for EXX contributions. This is controlled by the keyword ecutfock. Documentation to follow.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8804 c92efa57-630b-4861-b058-cf58834340f0
2012-03-19 16:37:13 +00:00
870381d948
Too much stuff removed from fft!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8798 c92efa57-630b-4861-b058-cf58834340f0
2012-03-18 21:49:44 +00:00
509a845418
FFT from ACML removed (were not working any longer and have never been
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really useful anyway); -D__ACML remved as well, documentation updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8795 c92efa57-630b-4861-b058-cf58834340f0
2012-03-17 15:26:26 +00:00
4a6d178834
Misspells + minor updates to release-notes (including one announced but not
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yet committed fit)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8788 c92efa57-630b-4861-b058-cf58834340f0
2012-03-14 20:10:06 +00:00
142ac7d141
'bogus' occupations in the case of CP with Wannier functions and hybrid
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functionals turns out to be wrong in addition to be bogus. Courtesy of
Jia Chen and Lingzhu Kong
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8764 c92efa57-630b-4861-b058-cf58834340f0
2012-03-09 09:58:43 +00:00
d0d87f3b3a
English grammar in comment
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8755 c92efa57-630b-4861-b058-cf58834340f0
2012-03-06 09:58:13 +00:00
5ede2ed020
forgot to commit function
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8713 c92efa57-630b-4861-b058-cf58834340f0
2012-02-23 10:04:23 +00:00
4cd5b32ec2
Modified a bit the Environ structure and added a further contribution (correction of slab boundary conditions).
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All modifications within #ifdef __ENVIRON #endif statements, no effects on actual code.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8702 c92efa57-630b-4861-b058-cf58834340f0
2012-02-21 16:46:48 +00:00
giannozz