e73fe6a1ce
The previous commit contained a change that wasn't supposed to be there
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(I was verifying if phonon can be run after a vc-relax run; it actually
does and no changes are needed since the data file does not appear as
produced by a vc-relax run)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11095 c92efa57-630b-4861-b058-cf58834340f0
2014-07-21 10:53:50 +00:00
7ab7a97fca
A few cases of unitialized variables, courtesy of Pietro Bonfa'
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11094 c92efa57-630b-4861-b058-cf58834340f0
2014-07-21 09:43:30 +00:00
7e57139894
OpenMP bug in ESM fixed, thanks to Minoru Otani
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11093 c92efa57-630b-4861-b058-cf58834340f0
2014-07-20 19:17:13 +00:00
44c126563f
Download of qe-gpu updated to v.14.06.0
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PWgui uses now ".tar.gz", like all other packages, instead of ".tgz"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11092 c92efa57-630b-4861-b058-cf58834340f0
2014-07-18 10:45:21 +00:00
f9a51d23ac
One part was still missing.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11091 c92efa57-630b-4861-b058-cf58834340f0
2014-07-16 15:46:18 +00:00
5a140a17e2
Added optional options to head.x program for reducing memory usage.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11090 c92efa57-630b-4861-b058-cf58834340f0
2014-07-16 15:01:28 +00:00
3c1d952d93
Added optional options to head.x program for reducing memory usage.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11089 c92efa57-630b-4861-b058-cf58834340f0
2014-07-16 15:01:01 +00:00
517877d553
More meta-GGA cleanup: CP now uses same interfaces tau_xc and tau_xc_spin
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as PW, thus allowing more metaGGA to be used in CP as well
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11088 c92efa57-630b-4861-b058-cf58834340f0
2014-07-15 20:41:50 +00:00
500f71907f
Input file wasn't properly written to a xml file by CP. Note that:
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all iotk commands in this routine should be moved into qexml.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11087 c92efa57-630b-4861-b058-cf58834340f0
2014-07-15 15:55:02 +00:00
903200ce58
Cleanup: function exc_t rather useless
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11086 c92efa57-630b-4861-b058-cf58834340f0
2014-07-15 14:50:37 +00:00
c4aacc31b3
Avoid obscure messages when local pseudopotentials are used with DFT+U
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11085 c92efa57-630b-4861-b058-cf58834340f0
2014-07-15 09:06:59 +00:00
27f52fd1c8
There are too many interface functions computing exchange and correlation.
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Functions exc_t, vxc_t moved out of module funct to the only package where
they are used (atomic). They should be replaced by xc, xc_spin sooner or
later.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11084 c92efa57-630b-4861-b058-cf58834340f0
2014-07-14 20:14:34 +00:00
6163ac94d0
Meta-GGA functionals have their own index, distinct from the one used to
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classify GGA ones. Some cleanup in functionals-related stuff. Much more is
badly needed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11083 c92efa57-630b-4861-b058-cf58834340f0
2014-07-14 15:56:02 +00:00
9faae71f67
Updates to the documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11082 c92efa57-630b-4861-b058-cf58834340f0
2014-07-14 13:21:43 +00:00
c3eadc0edc
Updates to the documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11081 c92efa57-630b-4861-b058-cf58834340f0
2014-07-14 13:20:49 +00:00
7551661994
Added an example how to use turboDavidson with the Environ module.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11080 c92efa57-630b-4861-b058-cf58834340f0
2014-07-12 12:30:19 +00:00
2a6938b543
Minor changes in TDDFPT. The turboDavidson code works properly with the Environ module (tested).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11079 c92efa57-630b-4861-b058-cf58834340f0
2014-07-12 12:28:41 +00:00
b7c1ea18f9
Fix to some OpenMP wierdness in Intel compilers (GS).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11078 c92efa57-630b-4861-b058-cf58834340f0
2014-07-11 14:53:11 +00:00
0a46e34b3f
improving the helpdoc utility so as to work not only under the svn but also for the espresso tarball
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11077 c92efa57-630b-4861-b058-cf58834340f0
2014-07-09 12:37:27 +00:00
e9560a7d1d
bands.x writes a file filband.'gnu' with bands in plottable format (by gnuplot
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or xmgrace or whatever plotting program). Saves a step (the plot_bands.x run)
when plotting bands: useful for tutorials ...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11076 c92efa57-630b-4861-b058-cf58834340f0
2014-07-08 16:41:54 +00:00
c1b72fa44f
Added TB09 functional, from libxc, courtesy of Eric Germaneau.
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Added two small files from libxc. Compile with -D__LIBXC, link with libxc:
-L/dir/where/libxc/is -lxcf90 -lxc
User guides updated with a reshuffling of names: contributors to all of QE
(in particular, most functionals) are listed in the user guide of QE and
not in the one of PW. make.depend updated
This is just to avoid that the work done is lost. It should be a first step
towards better organization of XC functionals. We should seriously consider
one of the following options:
1. move to libxc, getting rid of all duplicated functionals, keeping only
those that are not available in libxc;
2. add the possibility to use any functional from libxc (currently only a few
can be used). This may require serious restructuring work in our XC
functional (il-)logic, that has become clumsy, obscure and redundant
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11075 c92efa57-630b-4861-b058-cf58834340f0
2014-07-08 10:57:02 +00:00
65ddbfd0c4
Cleanup of unused variables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11074 c92efa57-630b-4861-b058-cf58834340f0
2014-07-07 09:23:38 +00:00
32a66f3def
Harmless bug: a return value should be set also in case of error exit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11073 c92efa57-630b-4861-b058-cf58834340f0
2014-07-04 16:15:55 +00:00
b8fe6ff8bf
Updated obsolete link
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11072 c92efa57-630b-4861-b058-cf58834340f0
2014-07-04 07:07:01 +00:00
f824923ffc
Bug corrected.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11071 c92efa57-630b-4861-b058-cf58834340f0
2014-07-02 16:33:19 +00:00
8eab185734
Added note about pw_forum mailing-list and QE-GPU inquiries.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11070 c92efa57-630b-4861-b058-cf58834340f0
2014-07-02 08:59:36 +00:00
4ea5c44caa
Minor updates to documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11069 c92efa57-630b-4861-b058-cf58834340f0
2014-07-01 16:19:02 +00:00
067c6d28a9
Minimal information to compile on Frenche IDRIS machines
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LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11068 c92efa57-630b-4861-b058-cf58834340f0
2014-07-01 15:35:54 +00:00
f347ce4788
obsolete information, does not work, nobody uses it
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i will just upload a working make.sys
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11067 c92efa57-630b-4861-b058-cf58834340f0
2014-07-01 15:25:16 +00:00
f1e9e53b64
Removed reference to q-e-gpu mailing list, since this will be closed soon.
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Also: removed references to pw_users. Since we use it so little (5 posts since
Jan. 2013: likely less than the posts sent by mistake), I think there is no
point in keeping it open.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11066 c92efa57-630b-4861-b058-cf58834340f0
2014-07-01 14:31:52 +00:00
2a301bda34
Towards reducing gfortran hacks!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11065 c92efa57-630b-4861-b058-cf58834340f0
2014-06-30 13:20:38 +00:00
0247dcd423
Backtrace routine is now available in gfortran 4.8
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11064 c92efa57-630b-4861-b058-cf58834340f0
2014-06-30 09:36:23 +00:00
63e369dd96
BerkeleyGW interface: the band occupations are treated consistently with the rest of the code
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11063 c92efa57-630b-4861-b058-cf58834340f0
2014-06-28 02:33:17 +00:00
822c90deb2
Paolo's fix for BerkeleyGW interface regarding the weights of k-points in the 'tpiba_b' and 'crystal_b' case
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11062 c92efa57-630b-4861-b058-cf58834340f0
2014-06-28 02:28:46 +00:00
1d950becfe
Improved the routine that analyzes band symmetry.
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Should scale better in the parallel case.
Corrected a small bug: in rare cases the high symmetry
lines where one point too advanced.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11061 c92efa57-630b-4861-b058-cf58834340f0
2014-06-27 14:48:19 +00:00
aa7507ac7e
Added two routines to gather and scatter among processors groups of functions.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11060 c92efa57-630b-4861-b058-cf58834340f0
2014-06-27 14:37:04 +00:00
146c3a2a7d
Introduced a clock for the bands calculation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11059 c92efa57-630b-4861-b058-cf58834340f0
2014-06-27 14:24:58 +00:00
b365cd26e6
Small cleanup. mp_global substituted by more specific modules.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11058 c92efa57-630b-4861-b058-cf58834340f0
2014-06-27 14:22:24 +00:00
414dcfd3c4
mp_global -> mp_pools.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11057 c92efa57-630b-4861-b058-cf58834340f0
2014-06-27 14:16:07 +00:00
c4e2f96790
Bug in pot_+extrapolation='none' case fixed. I just removed the offending call
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to "stop_exx", since in all other cases it seems that the calculation continues
with exact exchange on after the first scf step.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11056 c92efa57-630b-4861-b058-cf58834340f0
2014-06-24 16:32:05 +00:00
0b676a56ca
fixing problems in BerkeleyGW interface, courtesy of David A. Strubbe
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11055 c92efa57-630b-4861-b058-cf58834340f0
2014-06-24 04:59:32 +00:00
44685d2bce
Incorrect file name
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11054 c92efa57-630b-4861-b058-cf58834340f0
2014-06-20 21:03:39 +00:00
4d32d2c4a4
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11053 c92efa57-630b-4861-b058-cf58834340f0
2014-06-18 14:48:54 +00:00
767f841b23
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11052 c92efa57-630b-4861-b058-cf58834340f0
2014-06-18 00:50:59 +00:00
df496d7dec
Improved discharging
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11051 c92efa57-630b-4861-b058-cf58834340f0
2014-06-18 00:48:24 +00:00
c05bf7e3d2
Improved the discharging
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11050 c92efa57-630b-4861-b058-cf58834340f0
2014-06-18 00:33:39 +00:00
74dc13d0ef
Correct an error for parallel compiler in the previouse version.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11049 c92efa57-630b-4861-b058-cf58834340f0
2014-06-17 23:36:41 +00:00
b7b4c95538
A very nice new feature "discharging" is added. Now a rather small num_basis_tot can be used.
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I believe that with slight increase of calculation cost, the new feather can dramatically
decrease the memory requirement.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11048 c92efa57-630b-4861-b058-cf58834340f0
2014-06-17 21:34:16 +00:00
17a77a3ee2
1)dfftp was used to read an dffts grid
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2)a potential unintentional overwrite situation with multiple processors
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11047 c92efa57-630b-4861-b058-cf58834340f0
2014-06-16 13:14:53 +00:00
592d517b8e
Fix path for external single-threaded ELPA.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11046 c92efa57-630b-4861-b058-cf58834340f0
2014-06-15 19:37:33 +00:00
giannozz