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
841570c2e3
The previous commit had added code version info to the wrong place
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(the routine writing obsolete v.1 UPF format). Moved to the correct
place (the routine writing v.2 UPF)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9136 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 20:25:42 +00:00
17edd139e6
Updated make.depend
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9135 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 18:15:43 +00:00
584a974aae
Write code version to UPF file
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9134 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 18:08:59 +00:00
ae7f5d15c4
Recent make.sys sample for BG, may be useful
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9133 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 15:44:23 +00:00
c2f3a55307
Added dependency so that parallel make works (as suggested by Emine)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9132 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 15:34:49 +00:00
44be9ab12b
Check on electric field + noncolinear case added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9131 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 14:55:12 +00:00
5459a659cd
prop changes in espresso
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9129 c92efa57-630b-4861-b058-cf58834340f0
2012-06-27 10:32:51 +00:00
7d68b0c244
modif to svn:externals
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9128 c92efa57-630b-4861-b058-cf58834340f0
2012-06-27 10:20:01 +00:00
1e54dbe5f2
added external:GPU
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9127 c92efa57-630b-4861-b058-cf58834340f0
2012-06-27 09:12:02 +00:00
5a8e16a17e
Bug in script (Lorenzo)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9125 c92efa57-630b-4861-b058-cf58834340f0
2012-06-26 02:17:14 +00:00
445236a2d6
Removed check useless most if the times, harmful in the only case (nkb=0)
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in which it does something
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9124 c92efa57-630b-4861-b058-cf58834340f0
2012-06-26 02:10:09 +00:00
5ecf818d76
d3 code was not compiling any more after amu_ry
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9122 c92efa57-630b-4861-b058-cf58834340f0
2012-06-22 10:16:19 +00:00
656ada51fb
Source "normalization"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9120 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 13:29:10 +00:00
7f855c7929
Substitution of svn revision info wasn't working as expected
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9119 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 12:23:57 +00:00
026a5471e9
Incorrect change in last commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9118 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 09:23:20 +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
7aa482eadf
This should be removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9116 c92efa57-630b-4861-b058-cf58834340f0
2012-06-20 09:15:22 +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
d0e492f6f5
make.depend updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9111 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 20:47:45 +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
44a92d4795
Bug fix: missing allocation. The non self consistent el-ph routine was not
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working with US PPs, since espresso-4.2.0. (Thanks to Alaska Subedi
for reporting the problem).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9109 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 17:10:34 +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
e713cc649a
Stress for DFT-D in CP (may or may not work)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9106 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 14:01:29 +00:00
ec6f7ac2a2
Other bug corrected in the symmetry print out.
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The symmetry of the small group of q where not properly
obtained. This is due to the porting from the old
QE version 3.2 where the routines star_q , smallgq
etc. etc. where slightly different.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9105 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 09:16:33 +00:00
89bb0eff95
Index missing in writing out symmetries in elph_mat.
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MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9104 c92efa57-630b-4861-b058-cf58834340f0
2012-06-19 09:08:55 +00:00
53d8f375a1
DFT+D forces may not be completely wrong
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9103 c92efa57-630b-4861-b058-cf58834340f0
2012-06-18 20:53:25 +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
dc9113f1a3
Small Environ related bug when martyna-tuckerman is active, still need to find a cleaner way to write this part.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9101 c92efa57-630b-4861-b058-cf58834340f0
2012-06-18 09:33:24 +00:00
0e024d7987
Bands.x can now write the bands in files with a format readable by gnuplot
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that can make a contour plot of the bands.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9100 c92efa57-630b-4861-b058-cf58834340f0
2012-06-18 09:29:32 +00:00
eec16a1fc0
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9099 c92efa57-630b-4861-b058-cf58834340f0
2012-06-18 09:00:28 +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
bdcc31384a
Small correction to previous commit. The Fermi energy is printed
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in all cases.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9097 c92efa57-630b-4861-b058-cf58834340f0
2012-06-18 07:39:01 +00:00
065fbcf848
Nothing change. GEMM calls splitted on multiple lines are now all along a single one (yes, it exceeds 80 characters of lenght but who cares?). Now some preprocessors do not complain anymore...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9096 c92efa57-630b-4861-b058-cf58834340f0
2012-06-17 15:16:35 +00:00
c28f85cbd3
Few changes allow to run the correct configure stored in the proper place (like install). If the directory GPU is present, Quantum ESPRESSO (all the suite) is compiled supporting NVIDIA CUDA acceleration. GPU represents a separate project/reposiroty (almost) always aligned with the latest version of the suite.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9095 c92efa57-630b-4861-b058-cf58834340f0
2012-06-17 13:55:58 +00:00
74a2bc23f6
More pedantic specification of input variables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9094 c92efa57-630b-4861-b058-cf58834340f0
2012-06-17 07:16:09 +00:00
9dd270d29e
Added input variable fldyn to print out interpolated
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dynamical matrices if needed. If not present in input
it does not write out, otherwise it writes on file
'matdyn.dyn'.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9093 c92efa57-630b-4861-b058-cf58834340f0
2012-06-17 06:05:29 +00:00
c2820e682d
Missing conversion factor in masses read from file by matdyn.x
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9092 c92efa57-630b-4861-b058-cf58834340f0
2012-06-16 20:01:29 +00:00
c8e6fa4ebd
distclean works properly now, no errors.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9090 c92efa57-630b-4861-b058-cf58834340f0
2012-06-16 07:47:18 +00:00
72508616bd
The recently introduced reordering of the frequencies based on
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eigenvectors collides with the symmetry analisis. A new input variable
allows its use. Disabled by default.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9089 c92efa57-630b-4861-b058-cf58834340f0
2012-06-16 06:11:57 +00:00
84d4338c21
pw.x prints the eigenvalues only when there are less than 100 k points
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or when verbosity='high'.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9088 c92efa57-630b-4861-b058-cf58834340f0
2012-06-16 05:58:42 +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
giannozz