f25e304b92
Duplicated lattice specification removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4949 c92efa57-630b-4861-b058-cf58834340f0
2008-05-26 09:56:14 +00:00
b595493bc3
- bug fix, related to the new data-file format
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- bug fix, mpi should be initialized even if cppp.x run only on one proc
- todo: rename the file fpmpp.f90 in cppp.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4948 c92efa57-630b-4861-b058-cf58834340f0
2008-05-24 08:48:10 +00:00
fc8ec1154e
Makefile updated. Note that the removal of *.F90 files from the tar file
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wil remove the sources of W90 unless they are renamed *.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4947 c92efa57-630b-4861-b058-cf58834340f0
2008-05-22 17:13:35 +00:00
9d9ada488d
BlueGene workaround for complex parallel subspace diagonalization
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(same as in real case, dpsev_drv.f90: make inverse iteration pn
one processor, broadcast to all others)
in
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4946 c92efa57-630b-4861-b058-cf58834340f0
2008-05-22 17:09:19 +00:00
90b9606f98
Same ATLAS workaround for forces
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LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4945 c92efa57-630b-4861-b058-cf58834340f0
2008-05-20 15:21:11 +00:00
c191a0379a
- bug fix, problem in naming projection files when the number of atoms
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is greather than 1000
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4944 c92efa57-630b-4861-b058-cf58834340f0
2008-05-20 14:46:01 +00:00
d7c40de266
Same as before, when spinorb = .true.
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LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4943 c92efa57-630b-4861-b058-cf58834340f0
2008-05-20 13:51:41 +00:00
1321c21473
There is a bug in ATLAS libraries: when calling ZGEMM, if beta is zero
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than C matrix needs not be initialized in input. ATLAS bug add beta*C
even when beta is zero, hence if C contains some NaN they propagate
to entire code causing random "cdiaghg info =/= 0" errors.
This workaround just sets C (which here is betapsi) to complex zero.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4942 c92efa57-630b-4861-b058-cf58834340f0
2008-05-20 13:47:04 +00:00
5ec1b8367e
Routine write_fake_pseudo extracted from ld1.f90 and named write_ae_pseudo.
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Initialized some uninitialized variables that are written in the UPF file.
A bug fix: the list of the wavefunctions was not written correctly by
pseudo_header.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4941 c92efa57-630b-4861-b058-cf58834340f0
2008-05-17 10:36:59 +00:00
db5119a6a5
fixing small bug: adding syntaxFlush to linecard { ... }
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4940 c92efa57-630b-4861-b058-cf58834340f0
2008-05-16 20:30:58 +00:00
d861933561
Cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4939 c92efa57-630b-4861-b058-cf58834340f0
2008-05-16 16:36:58 +00:00
da30151710
Bug fix: problem with orthorombic cells. (Contributed by Zhiping)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4938 c92efa57-630b-4861-b058-cf58834340f0
2008-05-16 07:14:54 +00:00
1e93168339
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4937 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 15:06:05 +00:00
91d175abad
Starting cleanup of the phonon code. Routine cft_wave generalized to
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the noncollinear/spin-orbit case and used also in solve linter.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4936 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 14:56:59 +00:00
0ac7deb662
This is needed for bands+pool. Was this barrier necessary? (Carlo please
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check).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4935 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 13:33:33 +00:00
7071d62ad7
In the lgamma_gamma case skip the symmetry analysis of rotations and
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translations.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4934 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 13:26:22 +00:00
1dd8744cc4
A few additional information on electric field calculations printed on
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output.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4933 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 13:22:27 +00:00
4a77554630
plotnum=7 + pools.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4932 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 13:18:11 +00:00
6353f8a06b
Bands + pools.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4931 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 13:13:39 +00:00
7dc01928de
Introduced a check to avoid mixing calculations with and without spin-orbit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4930 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 13:03:25 +00:00
0375acce30
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4929 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 12:58:11 +00:00
bd3c497b84
using user_guide.tex instead of user_guide.html (not everybody has gnuhtml2latex)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4927 c92efa57-630b-4861-b058-cf58834340f0
2008-05-15 05:51:39 +00:00
5aac0cce0c
adopting to change of users-guide.tex to user_guide.html
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4925 c92efa57-630b-4861-b058-cf58834340f0
2008-05-14 14:26:10 +00:00
c83af91293
adopting makefile accordingly to users-guide.tex to user_guide.html transition.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4924 c92efa57-630b-4861-b058-cf58834340f0
2008-05-14 14:20:41 +00:00
6e9e59a1e5
adding user_guide.html, which is a patched version of wiki's user-guide, Doc/user_guide.html, and a script for distiling it to simpler html.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4923 c92efa57-630b-4861-b058-cf58834340f0
2008-05-14 14:19:53 +00:00
c2c219772b
removing old users-guide.tex in favor of wiki's user_guide.html
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4922 c92efa57-630b-4861-b058-cf58834340f0
2008-05-14 14:16:28 +00:00
5100a1accc
Minor updates to documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4919 c92efa57-630b-4861-b058-cf58834340f0
2008-05-14 13:04:58 +00:00
6d9c6d3caa
Minor bug: atoms exactly at the boundary of the visualisation cell were
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missing
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4918 c92efa57-630b-4861-b058-cf58834340f0
2008-05-14 12:44:06 +00:00
5c70d1d79d
Minor correction
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4914 c92efa57-630b-4861-b058-cf58834340f0
2008-05-13 16:40:57 +00:00
04ffef372b
erfc should be defined external, consistently with the rest of the code
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4912 c92efa57-630b-4861-b058-cf58834340f0
2008-05-13 16:21:48 +00:00
fe290933af
Last minor fixes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4911 c92efa57-630b-4861-b058-cf58834340f0
2008-05-13 15:35:35 +00:00
8d82587efa
adopting check_gui to change of *def location from Doc/ to doc-def/
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4910 c92efa57-630b-4861-b058-cf58834340f0
2008-05-13 13:31:02 +00:00
bf4d5b5d5c
moving *.def and input_xx.xsf from Doc/ to a dedicated doc-def/ directory
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4909 c92efa57-630b-4861-b058-cf58834340f0
2008-05-13 13:29:38 +00:00
533d2bd45c
moving *.def and input_xx.xsf to a dedicated doc-def/ directory
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4908 c92efa57-630b-4861-b058-cf58834340f0
2008-05-13 13:28:28 +00:00
e8e6f84cf9
cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4907 c92efa57-630b-4861-b058-cf58834340f0
2008-05-13 13:16:55 +00:00
5c3892ea37
implementing "Back to Top" link, as suggested by Guido
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4906 c92efa57-630b-4861-b058-cf58834340f0
2008-05-13 13:16:37 +00:00
7fdc33e66f
fixing bug: under some circumstances, card's flags description has not been printed to *.txt file
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4905 c92efa57-630b-4861-b058-cf58834340f0
2008-05-13 13:15:15 +00:00
4819902840
Last minute fix: precision of radial integrals kicked up a notch,
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except for s-only elements where it has been reduced. Examples updated
accordingly.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4904 c92efa57-630b-4861-b058-cf58834340f0
2008-05-13 12:20:15 +00:00
40a8625c08
Miscellaneous changes (from Arash) for compatibility with W90:
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(1) Makefile in the Q-E root directory has new "make w90" option
(2) New "W90" directory and all subdirectories and files therein
(3) PP/pw2wannier90.f90 has been updated for compatibility with Q-E4.0
(4) Modules/wannier.f90 has been updated
(5) flib/lapack_atlas.f -- additional routines added (needed by W90)
(6) flib/blas.f -- additional routines added (needed by W90)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4903 c92efa57-630b-4861-b058-cf58834340f0
2008-05-09 19:17:41 +00:00
680300adb0
calculation on OEP was problematic for one-electron case
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4902 c92efa57-630b-4861-b058-cf58834340f0
2008-05-09 15:55:01 +00:00
86f2e46c4f
updating ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4901 c92efa57-630b-4861-b058-cf58834340f0
2008-05-09 09:49:46 +00:00
7a9f3aa417
translation of six additional INPUT_* to INPUT_*.def
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4900 c92efa57-630b-4861-b058-cf58834340f0
2008-05-09 09:47:54 +00:00
91484309b7
startingpot = 'file' :
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"prefix".pot no more exists since long time...
Documentation now refers to "charge-density.xml"
Guido F.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4899 c92efa57-630b-4861-b058-cf58834340f0
2008-05-09 07:44:58 +00:00
d2b1dbb0ab
Removing files:
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INPUT_LD1
This file has been superseded by corresponding Doc/INPUT_LD1.def file.
Execution of (cd Doc/; make) will create INPUT_LD1.html and INPUT_LD1.txt in atomic_doc/.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4898 c92efa57-630b-4861-b058-cf58834340f0
2008-05-08 19:10:41 +00:00
19d67dfd79
Removing files:
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INPUT_PW INPUT_PH INPUT_PP INPUT_PROJWFC INPUT_D3
These files have been superseded by corresponding INPUT_*.def files from
which INPUT_*.html and INPUT_*.txt are created (cd Doc/; make).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4897 c92efa57-630b-4861-b058-cf58834340f0
2008-05-08 19:08:18 +00:00
b5c49dde7b
changing output format for a0 from f6.2 to f7.3
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4896 c92efa57-630b-4861-b058-cf58834340f0
2008-05-08 19:04:18 +00:00
6aae9f4599
updating
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4895 c92efa57-630b-4861-b058-cf58834340f0
2008-05-08 19:01:53 +00:00
73a6e3b262
removing chdens pwgui examples
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4894 c92efa57-630b-4861-b058-cf58834340f0
2008-05-08 18:59:22 +00:00
cfe032fe26
updating/synchronizing atomic module
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4893 c92efa57-630b-4861-b058-cf58834340f0
2008-05-08 18:58:26 +00:00
349d6222de
updating/synchronizing d3 module
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4892 c92efa57-630b-4861-b058-cf58834340f0
2008-05-08 18:58:06 +00:00
giannozz