92503eb2cd
- small boxes fft variables placed in a separate datatype, and removed from fft type
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12671 c92efa57-630b-4861-b058-cf58834340f0
2016-08-06 09:09:42 +00:00
e813685cbc
Beautifications + remove ifdef __PARA to improve readability.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12670 c92efa57-630b-4861-b058-cf58834340f0
2016-08-05 15:13:04 +00:00
7a7053c0e1
Further cleaning and beautification of the code.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12669 c92efa57-630b-4861-b058-cf58834340f0
2016-08-05 13:39:54 +00:00
593b4bebde
Removal of the following input variables: tshuffle, tshuffle2, fileph.
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lgamma is not supported by EPW anymore.
A bit more Ford doc compilant routines
Removal of unused variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12668 c92efa57-630b-4861-b058-cf58834340f0
2016-08-05 11:08:05 +00:00
739ec1a202
Added FORD documentation for test.f90
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12667 c92efa57-630b-4861-b058-cf58834340f0
2016-08-05 09:14:08 +00:00
c0fddb2696
Cleaning and beautification of the code.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12666 c92efa57-630b-4861-b058-cf58834340f0
2016-08-04 17:30:15 +00:00
3d33ec4a5c
More tuning of the EPW test farm.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12665 c92efa57-630b-4861-b058-cf58834340f0
2016-08-04 14:55:40 +00:00
3279e9e263
Electron and Phonon bandstructure can now be computed using band_plot with etf_mem true or false.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12664 c92efa57-630b-4861-b058-cf58834340f0
2016-08-04 14:33:09 +00:00
602dfe7db8
the k-dependent phase factor needed to compute becp is evaluated and saved
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by a separate routine whenever the current_point changes.
require some more memory (but should of the order of the size of the
fft slice of a give proc at most)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12663 c92efa57-630b-4861-b058-cf58834340f0
2016-08-04 14:11:59 +00:00
1b63d71811
indexing of real_space related variable betasave(:,:,:) changed from
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(1:nat,1:nhm,1:maxir) to (1:maxir,1:nhm,1:nat) so that the needed
operations are performed on contiguous memory positions.
calbec, add_vuspsi, .. etc are waaay faster.
changed the indexing also in the only plase in TDDFPT where betasave was
referred. I dont know if it appears in any hidden project
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12662 c92efa57-630b-4861-b058-cf58834340f0
2016-08-04 11:42:11 +00:00
4c5bab8a2b
Addition of fine phonon frequency in phonon linewidths output.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12661 c92efa57-630b-4861-b058-cf58834340f0
2016-08-04 11:31:03 +00:00
61f2b8811b
reformatting
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12660 c92efa57-630b-4861-b058-cf58834340f0
2016-08-04 09:18:16 +00:00
7f3436042a
input update for real_space
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12659 c92efa57-630b-4861-b058-cf58834340f0
2016-08-03 23:46:08 +00:00
f74f5295a5
real_space extended to generic k
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12658 c92efa57-630b-4861-b058-cf58834340f0
2016-08-03 22:53:13 +00:00
5d7e7e41b1
making (tranforming) dynmat.x documentation to *.def form
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(( somebody was asking on pw_forum one or two months ago, how to display vibrational modes, which, I guess, was due to lack of proper doc ))
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12657 c92efa57-630b-4861-b058-cf58834340f0
2016-08-03 15:11:04 +00:00
843e40890b
Forgotten small piece of a previous commit (GTH pseudopotentials)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12656 c92efa57-630b-4861-b058-cf58834340f0
2016-08-03 11:05:28 +00:00
d15e1e802f
Debug fft task to cope with QE and replacement of eptemp by a real instead of array.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12655 c92efa57-630b-4861-b058-cf58834340f0
2016-08-03 10:33:26 +00:00
6732b38539
Old D3 package deleted, reference to new D3Q package added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12654 c92efa57-630b-4861-b058-cf58834340f0
2016-08-03 08:51:10 +00:00
54756af677
updating ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12653 c92efa57-630b-4861-b058-cf58834340f0
2016-08-03 08:38:09 +00:00
347cc144ad
Implementing an old suggestion of Stefano de Gironcoli, i.e., the
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possibility to specify several variables in the see {} tag of
INPUT_*.def. E.g. now one can use:
var constrained_magnetization -type CHARACTER {
see { lambda, fixed_magnetization }
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}
And it will work as expected: in respective INPUT_*.html correct
links to "lambda" and "fixed_magnetization" will be made.
(before a single but wrong link was made)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12652 c92efa57-630b-4861-b058-cf58834340f0
2016-08-03 08:37:08 +00:00
a1138e8015
Implementing an old suggestion of Stefano de Gironcoli, i.e., the
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possibility to specify several variables in the see {} tag of
INPUT_*.def. E.g. now one can use:
var constrained_magnetization -type CHARACTER {
see { lambda, fixed_magnetization }
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}
And it will work as expected: in respective INPUT_*.html correct
links to "lambda" and "fixed_magnetization" will be made.
(before a single but wrong link was made)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12651 c92efa57-630b-4861-b058-cf58834340f0
2016-08-03 08:34:57 +00:00
5fd33e1986
generate also the QE-modes package tarball
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12650 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 16:40:49 +00:00
2cbb592184
adding tar-qe-modes target for making the QE-modes tarball
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12649 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 16:29:58 +00:00
d73b1ecb3d
making the correct single quotes in verbatim mode
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12648 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 16:25:55 +00:00
0c8a053772
typo ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12647 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 16:23:29 +00:00
52f65f751a
typo ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12646 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 15:30:00 +00:00
41e558aff6
wrong quote character ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12645 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 15:29:18 +00:00
3e9adf8d51
very minor: a bit nicer layout in intro ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12644 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 13:58:30 +00:00
a1b4e1daa3
correcting typos ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12643 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 13:54:07 +00:00
3951392c9d
updating ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12642 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 13:49:30 +00:00
b8c7e0b9d7
QE-modes package: a collection of Emacs major-modes for making the editing of Quantum ESPRESSO input files somewhat easier and more comfortable with Emacs editor.
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For a lack of better place it is put in GUI/ directory: while it is not a GUI, it can be considered as a kind of user-interface ...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12641 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 13:42:26 +00:00
00004f4d4e
script for automatic generation of Emacs major mode files
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with aid of helpdoc utility and INPUT_*.def files
(purpose: to make the editing of Quantum ESPRESSO input files
somewhat easier and more comfortable with Emacs editor)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12640 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 13:30:17 +00:00
88aee8cd34
simplifying ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12639 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 13:25:51 +00:00
cddcff09d7
some new routines for better INPUT_*.def <--> PWgui relations ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12638 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 13:23:15 +00:00
010ff23e5f
updating ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12637 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 13:21:00 +00:00
20a0533a6e
improving the attr2array_ routine
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12636 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 13:19:17 +00:00
9047300926
cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12635 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 13:18:39 +00:00
1568e17b4a
adding "value_of" routine and some small new documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12634 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 13:17:24 +00:00
76d336aee3
- bug fix, serial compilation was broken
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12633 c92efa57-630b-4861-b058-cf58834340f0
2016-08-02 10:00:52 +00:00
cc63ca6528
- more task groups clean-up
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12632 c92efa57-630b-4861-b058-cf58834340f0
2016-08-01 10:52:38 +00:00
b2f8f3f456
- fixed small inconsistency (not really a bug)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12631 c92efa57-630b-4861-b058-cf58834340f0
2016-08-01 10:36:46 +00:00
da12670e2d
preparing for extending real_space to generic k
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12630 c92efa57-630b-4861-b058-cf58834340f0
2016-07-30 08:02:04 +00:00
041051f6fe
line too long
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12629 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 18:35:50 +00:00
43b253226c
- logical flag have_task_groups removed from FFT type.
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- FFT type now do not have any information about task group:
no need to temporary change the value of variable...
- When task group are not needed symple do not use "dtgs" data type
- FFT interfaces called with FFT datatype ONLY, do not perform
task groups trics any longer, this should simply thing a bit....
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12628 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 16:37:19 +00:00
46e6103c55
- minor changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12627 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 14:45:57 +00:00
de2a01c4e6
- Task groups variables moved form FFT type to a new data type
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12626 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 14:25:22 +00:00
510bc358d5
a little more reshuffling of stuff to bring the vus_psi part close to vloc_psi
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in all cases.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12625 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 11:22:58 +00:00
7ef4d87a4b
reorganization of h_psi so that vloc_psi and vus_psi are done first and kinetic energy and other
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term are added after. avoids an extra FFT if beta in real_space are used
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12624 c92efa57-630b-4861-b058-cf58834340f0
2016-07-29 11:08:44 +00:00
a0dce17503
slight change in the way the cutoff radius for beta function is defined.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12623 c92efa57-630b-4861-b058-cf58834340f0
2016-07-28 20:59:21 +00:00
f69123d35d
option tbeta_smoothing similar to tq_smoothing added.
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some cleanup a little semplification in the logics stemming from the fact that tpawp=.true. implies tvanp=.true.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12622 c92efa57-630b-4861-b058-cf58834340f0
2016-07-28 18:52:36 +00:00
ccavazzoni