f5f19028e4
Minor documentation updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12298 c92efa57-630b-4861-b058-cf58834340f0
2016-04-11 17:55:42 +00:00
2dd49d7842
Minor documentation updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12273 c92efa57-630b-4861-b058-cf58834340f0
2016-04-01 12:39:20 +00:00
7759830031
Miscellaneous documentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12266 c92efa57-630b-4861-b058-cf58834340f0
2016-03-29 16:14:17 +00:00
139301a88c
Minor documentation updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12239 c92efa57-630b-4861-b058-cf58834340f0
2016-03-23 11:04:12 +00:00
01bf571bd4
The TDDFPT module is no longer dependent on PHonon. All the dependencies were moved to LR_Modules.
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Further reunification of TDDFPT with the routines in LR_Modules can and should be done.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12183 c92efa57-630b-4861-b058-cf58834340f0
2016-02-28 15:47:13 +00:00
0f2a35bcd8
release-notes updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12161 c92efa57-630b-4861-b058-cf58834340f0
2016-02-26 16:15:57 +00:00
01317263f9
Minor documentation updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12137 c92efa57-630b-4861-b058-cf58834340f0
2016-02-15 15:33:36 +00:00
56e35494d4
Minor documentation updates and fixes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12093 c92efa57-630b-4861-b058-cf58834340f0
2016-02-03 10:06:06 +00:00
37a161e9c6
Minor documentation updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12084 c92efa57-630b-4861-b058-cf58834340f0
2016-01-30 21:54:15 +00:00
0fe3beb0d2
Minor documentatiojn updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12079 c92efa57-630b-4861-b058-cf58834340f0
2016-01-28 13:00:19 +00:00
d53656bcf0
generate_vdW_kernel was crashing in parallel on more than 210 processors
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(where 210 is teh default number of different q_i and q_j pairs)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12077 c92efa57-630b-4861-b058-cf58834340f0
2016-01-27 17:24:44 +00:00
472486bae8
Let us finish the job
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12073 c92efa57-630b-4861-b058-cf58834340f0
2016-01-26 12:57:52 +00:00
daf6c829e0
Obsolescent routine "bachel" moved from flib/ to the only place where it is
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used. I plan to merge flib/ into Modules/ since there is no valid reason any
longer to have two distinct directories
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12065 c92efa57-630b-4861-b058-cf58834340f0
2016-01-24 09:51:46 +00:00
77c4735451
User guide wasn't compiling any longer; minor updates to developer guide
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12051 c92efa57-630b-4861-b058-cf58834340f0
2016-01-23 09:53:28 +00:00
71e15d5978
Small notes on recent developments
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12013 c92efa57-630b-4861-b058-cf58834340f0
2016-01-19 15:39:23 +00:00
20279da3d0
Module "gvecw", in Modules/gvecw.f90, includes previous CP module "gvecw"
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and several PW variables taken out from module "wvfct":
qcutz, ecfixed, q2sigm, ecutwfc
New variable gcutw=ecutwfc/tpiba2 used also in PW every time "gk_sort" is
called - gcutw is initialized at startup or when data files are read
BEWARE: only PW and CP work right now - I'll fix the rest of the codes soon
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11985 c92efa57-630b-4861-b058-cf58834340f0
2016-01-14 15:58:43 +00:00
c690a89e8a
Serving no purposes and having the potential to conflict with FFTW contained
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in the MKL library, variable "fftw_version" is removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11980 c92efa57-630b-4861-b058-cf58834340f0
2016-01-12 17:35:33 +00:00
fdd53f02c8
Developers manual updated: forthcoming changes announced
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11974 c92efa57-630b-4861-b058-cf58834340f0
2016-01-09 07:58:48 +00:00
1bb16ac2c1
Minor udpdates to documentation, version number updated to 5.3
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11966 c92efa57-630b-4861-b058-cf58834340f0
2016-01-08 15:25:24 +00:00
215d3d79a4
Unified style
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11949 c92efa57-630b-4861-b058-cf58834340f0
2016-01-06 22:09:09 +00:00
d031d94761
* The local correlation energy of B3LYP hybrid functional wasn't the "true"
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one for B3LYP. This caused discrepancies up to of a few tenths of eV
in Kohn-Sham energies with respect to the "true" B3LYP. VWN is used
to define the LDA correlation. B3LYP-V1R (B3LYP using VWN_1_RPA instead)
has also been added.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11913 c92efa57-630b-4861-b058-cf58834340f0
2015-12-16 22:29:30 +00:00
20f3830a9b
Bugs fixes in the turboEELS code of TDDFPT:
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1) The code was not working correctly with only one k point;
2) In the case of metals the weights wk(ikk) must be used instead
of wg(ikk,ibnd) in sums over k points (courtesy of Tommaso Gorni);
The effect of this bug was small when small smearing was used.
3) The code was not working correctly with ultrasoft pseudopotentials,
because there was a missing term in the external potential due to the
augmentation part (I thank Andrea Dal Corso for helping to solve this problem!).
This problem was not detected before, because I tested the code on Si and Al,
which have small augmentation part, whereas Ag is a good benchmark system.
To this end, I removed the example of Si with USPP and added an example of Ag with USPP.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11877 c92efa57-630b-4861-b058-cf58834340f0
2015-11-30 15:38:45 +00:00
ae89aa41ca
A call to "sum_bec" computed in"compute_becsum" had not been updated in the
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latest set of commits, breaking all cases in which ions are moved. No warranty
my fix works beyond the serial case. Misspells plus documentation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11864 c92efa57-630b-4861-b058-cf58834340f0
2015-11-23 10:42:40 +00:00
1589b0961f
Compilation problem in serial execution: added an #ifdef __MPI, removed a
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section that was marked as "to remove before commit". Minor doc update.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11862 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 15:03:48 +00:00
cafa35d1a5
Maybe I should commit the sources as well and not only the results (together
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with make.depend and documentation updates and a correction of a misspell)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11854 c92efa57-630b-4861-b058-cf58834340f0
2015-11-19 17:09:35 +00:00
de20984a52
Minor updates to documentation, misspell
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11822 c92efa57-630b-4861-b058-cf58834340f0
2015-11-02 10:27:46 +00:00
5431f5e513
Fixed release notes, afaik this is what actually happened
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11817 c92efa57-630b-4861-b058-cf58834340f0
2015-10-30 09:48:27 +00:00
642f4cae5c
Minor updates to the documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11816 c92efa57-630b-4861-b058-cf58834340f0
2015-10-29 20:13:35 +00:00
2bb4cd089c
Fixed a bug in TDDFPT: the keaword 'lrpa' (Random Phase Approximation) was missing in the namelist lr_control for the turbo_lanczos.x code (courtesy of Marton Voros).
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11814 c92efa57-630b-4861-b058-cf58834340f0
2015-10-29 09:33:45 +00:00
8142fc2c3c
Some update to the documentation: removed obsolete info on compilation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11808 c92efa57-630b-4861-b058-cf58834340f0
2015-10-25 21:21:03 +00:00
7f0c8479a5
Miscellaneous cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11803 c92efa57-630b-4861-b058-cf58834340f0
2015-10-22 16:17:15 +00:00
55a48fb9f5
New code for Fermi Surface plotting added. Removed obsolete band_plot.x code.
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The only remaining fortran-77 codes are in QHA and Minpack in GWW.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11791 c92efa57-630b-4861-b058-cf58834340f0
2015-10-19 21:21:09 +00:00
7ed15ae287
NaN's in stress computed with nonlocal functionals (vdw-DF), due to division
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by zero, typically when nr1x=nr1+1.
Comment I deemed useful added to hinit1.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11783 c92efa57-630b-4861-b058-cf58834340f0
2015-10-10 15:26:05 +00:00
28b3218709
Gamma-specific phonon code was broken
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11781 c92efa57-630b-4861-b058-cf58834340f0
2015-10-09 19:59:51 +00:00
d600cc5ea2
The string containing the MD5 hash could contain control character as it was
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not initialized in case of failure. Modified to return an error message
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11780 c92efa57-630b-4861-b058-cf58834340f0
2015-10-09 18:57:46 +00:00
f032c37592
Added remark on old compilers and libraries
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11772 c92efa57-630b-4861-b058-cf58834340f0
2015-10-01 15:09:18 +00:00
b5db8d6d76
Standard F2003 calls to: get_environment_variable, get_command_argument,
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command_argument_count, flush, are used everywhere instead of wrappers.
Some old versions of compilers may no longer work.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11759 c92efa57-630b-4861-b058-cf58834340f0
2015-09-24 10:24:03 +00:00
54e8dd642e
Info about a release of the turboEELS code is re-added to the release-notes on SVN, because this info was present only in the release-notes of the released stable version v.5.2.0
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11753 c92efa57-630b-4861-b058-cf58834340f0
2015-09-23 07:26:08 +00:00
0b0b4ff51f
Final release notes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11747 c92efa57-630b-4861-b058-cf58834340f0
2015-09-22 16:33:59 +00:00
f45c44be43
svdW-DF reference added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11746 c92efa57-630b-4861-b058-cf58834340f0
2015-09-22 14:53:26 +00:00
da7c989048
Some more cleanup of manuals
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11738 c92efa57-630b-4861-b058-cf58834340f0
2015-09-18 09:53:40 +00:00
def4841da0
Version update, removed obsolete image
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11737 c92efa57-630b-4861-b058-cf58834340f0
2015-09-18 09:47:10 +00:00
58186feb80
Minor documentation updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11734 c92efa57-630b-4861-b058-cf58834340f0
2015-09-17 15:44:44 +00:00
7f1d483bae
A few addition to release-notes in view of the next release
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11726 c92efa57-630b-4861-b058-cf58834340f0
2015-09-15 13:23:12 +00:00
1c4852024f
svdW-DF implemented
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11720 c92efa57-630b-4861-b058-cf58834340f0
2015-09-11 20:44:10 +00:00
49993d08d2
Updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11712 c92efa57-630b-4861-b058-cf58834340f0
2015-09-01 07:23:31 +00:00
54b7fb657c
Bug fix: a few do loops included more FFT planes than physical ones in real
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space, leading to inaccuracies in real-space augmentation charge and xdm,
only if the number of processors nproc_bgrp was not a divisor of nr3
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11687 c92efa57-630b-4861-b058-cf58834340f0
2015-08-20 17:28:06 +00:00
d45f9cb84a
cell_dofree='2dshape' wasn't working as expected
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11679 c92efa57-630b-4861-b058-cf58834340f0
2015-08-18 08:23:25 +00:00
a36751754d
A few missing reference files
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11663 c92efa57-630b-4861-b058-cf58834340f0
2015-07-30 11:59:50 +00:00
186a8686ef
Some documentation updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11658 c92efa57-630b-4861-b058-cf58834340f0
2015-07-28 13:44:49 +00:00
giannozz